From d52504052f1f1f3e7883a11854ecbcbf47dc6588 Mon Sep 17 00:00:00 2001 From: Aaron Virshup Date: Thu, 28 Jul 2016 18:40:01 +0200 Subject: [PATCH 01/64] Add changelog and display it with the about/configure widget --- MANIFEST.in | 2 + moldesign/HISTORY.rst | 32 ++++++++++++++++ moldesign/_notebooks/img/Header.png | Bin 318716 -> 1158211 bytes moldesign/widgets/computeconfig.py | 55 +++++++++++++++++++++++++++- setup.py | 3 -- 5 files changed, 87 insertions(+), 5 deletions(-) create mode 100644 moldesign/HISTORY.rst diff --git a/MANIFEST.in b/MANIFEST.in index 64ce3ca..6b4ae90 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -5,6 +5,8 @@ include LICENSE include README.md include CONTRIBUTING.md include DEVELOPMENT.md +include NOTICES +include moldesign/HISTORY.rst recursive-include moldesign/_static_data *.* recursive-include moldesign/_notebooks *.* global-exclude *.py[cod] __pycache__ *~ *.bak diff --git a/moldesign/HISTORY.rst b/moldesign/HISTORY.rst new file mode 100644 index 0000000..9e4aac9 --- /dev/null +++ b/moldesign/HISTORY.rst @@ -0,0 +1,32 @@ +0.7.3 (WIP) +=========== + - Add changelog and version check to the ``mdt.about()`` (aka mdt.configure) widget + - Add GAFF parameterizer for small molecules -- ``params = mdt.parameterize(mol)`` + + +0.7.2 - July 26, 2016 +===================== +FEATURES + - Completed tutorials + - Add trajectory geometry analysis functions (``traj.dihedral``, ``traj.angle``, etc.) + - Can now calculate angles, dists, and dihedrals by name within a residue + (``residue.distance('CA','CG')``) + - Can request a dihedral angle using only two atoms defining the central bond (MDT will try to + infer the other two atoms uniquely and sanely) + +BUGS + - #28: Fixed a rounding error and logging problems with OpenMM trajectory snapshots + - #21: Better bond orders to structures in Amber files, which don't store them + - #20: Store OpenMM force vector correctly + +0.7.1 - July 20, 2016 +===================== +Bugfix release + +BUGS + - #4: Use public demo CCC server by default + - #3: Fix ``python -m moldesign intro`` + +0.7.0 - July 15, 2016 +===================== + - Initial public release diff --git a/moldesign/_notebooks/img/Header.png b/moldesign/_notebooks/img/Header.png index 9551ef90d2cf1275fa327819ca8fdd2e05d1a317..8a8168c9a9a81fa1f32d22d6ead6c2ea02859519 100644 GIT binary patch literal 1158211 zcmeFZXH-*dw>FB1j|2-%6a^{Llr9KLZz{bAp_kBmkMxe=K~SVgAd~<~OXwgS0s_(! z2!iz95^13X2%W>bzj3~?-+lJ??bqMu{gE|B)>vz-d(C=XbIyCk=x8b5qIy6@Mn-l^ zRpq5F85xx`8QIkc%D*npoUFKE$;htUcT!T)QB_i6)A9DOcXG8OBYT`^V`-_Y!vDC( ziq6uqr=RZ$mA9Yn`}ZGpEyLQ{2H1YEVc7a};Av)N^Ncj}9b^>34;X@*y4one2(3qA z+CO*SsMpo~kQ}kc$~K@S_?Xwq(h@^fm4a5MlHXuqGv$23gs~vAzIWvzrLD)6%3<~m zdP^~ygNGIA32Y8*Csz~tQz`64BQ_S*qbsh-yB4*uvHea<%KnTb+im$fH$Oj$J0_Hk zQcagnP5v7=RKf0zec2X@4{uTcAzAB^IzHN*f7FA-e;uTxuRyH z<~AsoF?uO0fTxNvn2hWm-9LU;9I}TlMJZ3F`ceVte`RB4-FHc4vcO?OMa_6*?&H`v zx^Ov6_Ak~8%;9>OMhuhd?~{OcI!NU6GJ=!7gYQhwXBF}Y`FTa1R`~wwi?9pO1-1pO 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diff --git a/moldesign/widgets/computeconfig.py b/moldesign/widgets/computeconfig.py
index 929724a..acf0abf 100644
--- a/moldesign/widgets/computeconfig.py
+++ b/moldesign/widgets/computeconfig.py
@@ -17,6 +17,7 @@
 
 import collections
 import ipywidgets as ipy
+from pip._vendor.packaging import version
 
 import moldesign as mdt
 from moldesign import compute, uibase
@@ -35,15 +36,16 @@ def configure():
 __packageall.append('about')
 
 
-
 class MDTConfig(ipy.Box):
     def __init__(self):
         super(MDTConfig, self).__init__(display='flex', flex_flow='column')
 
         self.compute_config = ComputeConfig()
-        self.tab_list = uibase.StyledTab([ipy.Box(),self.compute_config])
+        self.changelog = ChangeLog()
+        self.tab_list = uibase.StyledTab([ipy.Box(), self.compute_config, self.changelog])
         self.tab_list.set_title(0, '^')
         self.tab_list.set_title(1, 'Compute configuration')
+        self.tab_list.set_title(2, "What's new")
 
         self.children = [self.make_header(), self.tab_list]
 
@@ -71,6 +73,55 @@ def _makelink(url, text):
                                                                                   text=text)
 
 
+class ChangeLog(ipy.Box):
+    def __init__(self):
+        super(ChangeLog, self).__init__(orientation='vertical')
+        try:
+            current = version.parse(mdt.__version__)
+            latest = self.version_check()
+            if current >= latest:
+                versiontext = 'Up to date. Latest release: %s' % latest
+            else:
+                versiontext = ('New release available! '
+                               '(Current: %s, latest: %s 
    ' % (current, latest) +
+                               'Install it: '
+                               'pip install -U moldesign'
+                               '')
+        except Exception as e:
+            versiontext = 'Failed update check: %s' % e
+
+        self.version = ipy.HTML(versiontext)
+        self.textarea = ipy.Textarea(width='700px', height='300px')
+
+        p1 = os.path.join(mdt.PACKAGEPATH, "HISTORY.rst")
+        p2 = os.path.join(mdt.PACKAGEPATH, "..", "HISTORY.rst")
+        if os.path.exists(p1):
+            path = p1
+        elif os.path.exists(p2):
+            path = p2
+        else:
+            path = None
+
+        if path is not None:
+            with open(path, 'r') as infile:
+                self.textarea.value = infile.read()
+        else:
+            self.textarea.value = 'HISTORY.rst not found'
+
+        self.textarea.disabled = True
+        self.children = (self.version, self.textarea)
+
+    @staticmethod
+    def version_check():
+        """
+        References:
+            http://code.activestate.com/recipes/577708-check-for-package-updates-on-pypi-works-best-in-pi/
+        """
+        import xmlrpclib
+        pypi = xmlrpclib.ServerProxy('https://pypi.python.org/pypi')
+        return pypi.package_releases('moldesign')
+
+
 class ComputeConfig(ipy.Box):
     def __init__(self):
         super(ComputeConfig, self).__init__(display='flex', flex_flow='column')
diff --git a/setup.py b/setup.py
index 404ded2..900e0a7 100644
--- a/setup.py
+++ b/setup.py
@@ -15,9 +15,6 @@
 import sys
 from os.path import relpath, join
 
-import imp
-
-import subprocess
 from setuptools import find_packages, setup
 from setuptools.command.install import install
 

From 48f671896e7ad8070670553e126d091462ad59cb Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 28 Jul 2016 19:14:43 +0200
Subject: [PATCH 02/64] Add gaff parameterization and am1-bcc partial charge
 calculator

---
 moldesign/forcefields/forcefield.py |   8 ++
 moldesign/interfaces/ambertools.py  | 183 +++++++++++++++-------------
 moldesign/interfaces/openbabel.py   |   2 +-
 moldesign/models/pyscf.py           |   4 +-
 4 files changed, 106 insertions(+), 91 deletions(-)

diff --git a/moldesign/forcefields/forcefield.py b/moldesign/forcefields/forcefield.py
index 7db9026..c3d157c 100644
--- a/moldesign/forcefields/forcefield.py
+++ b/moldesign/forcefields/forcefield.py
@@ -58,3 +58,11 @@ def __init__(self, mol, charges, ffparams=None, minimized_mol=None):
     def get_ffparams(self):
         chargemap = {atom: self.charges[atom.pdbname] for atom in self.mol.atoms}
         return mdt.interfaces.ambertools.get_gaff_parameters(self.mol, chargemap)
+
+ffdefaults = dict(protein='ff14SB',
+                  dna='OL15',
+                  rna='OL3',
+                  carbohydrate='GLYCAM_06j-1',
+                  lipid='lipid14',
+                  water='tip3p',
+                  organic='gaff2')
diff --git a/moldesign/interfaces/ambertools.py b/moldesign/interfaces/ambertools.py
index 87f461d..251377f 100644
--- a/moldesign/interfaces/ambertools.py
+++ b/moldesign/interfaces/ambertools.py
@@ -22,8 +22,8 @@
 
 AmberParameters = collections.namedtuple('AmberParameters',
                                          'prmtop inpcrd job')
-GAFFParameters = collections.namedtuple('GAFFParameters',
-                                        'lib frcmod job')
+ExtraAmberParameters = collections.namedtuple('GAFFParameters',
+                                              'lib frcmod job')
 
 DNA_FF = {ff: 'leaprc.DNA.%s'%ff for ff in ['OL15', 'bsc1']}
 RNA_FF = {ff: 'leaprc.RNA.%s'%ff for ff in ['OL3', 'YIL']}
@@ -47,42 +47,44 @@
     LEAPRCFILES.update(ffiles)
 
 
-class ParameterizationError(Exception): pass
+class ParameterizationError(Exception):
+    pass
 
 
-def am1_bcc_charges(mol, minsteps=None, wait=True):
-    """ Doesn't work yet ..."""
+@utils.kwargs_from(mdt.compute.run_job)
+def calc_am1_bcc_charges(mol, **kwargs):
+    """Calculate am1 bcc charges at current geometry"""
     charge = utils.if_not_none(mol.charge, 0)
-
-    engine = mdt.compute.get_engine()
-    image = compute.get_image_path(IMAGE, engine)
     command = 'antechamber -fi pdb -i mol.pdb -fo mol2 -o out.mol2 -c bcc -an n'
-    if charge != 0: command += ' -nc %d' % charge
-    if minsteps is not None: command += ' -ek "maxcyc=%d"' % minsteps
+    if charge != 0:
+        command += ' -nc %d' % charge
 
-    def parse_mol2(job):
+    def finish_job(job):
         """Callback to complete the job"""
-        atom_info = utils.DotDict(job=job)
         lines = iter(job.get_output('out.mol2').read().split('\n'))
-        while True:
+        charges = utils.DotDict(type='atomic')
+
+        line = lines.next()
+        while line.strip()[:len('@ATOM')] != '@ATOM':
             line = lines.next()
+
+        line = lines.next()
+        while line.strip()[:len('@BOND')] != '@BOND':
             fields = line.split()
-            if fields[0] == 'ATOM':
-                idx = int(fields[1]) - 1
-                name = fields[2]
-                assert mol.atoms[idx].name == name
-                atom_info[mol.atoms[idx]] = utils.DotDict(partialcharge=u.q_e * float(fields[-2]),
-                                                    atomtype=fields[-1])
-        return atom_info
-
-    job = engine.launch(image,
-                        command=command,
-                        name="am1-bcc, %s" % mol.name,
-                        inputs={'mol.pdb': mol.write(format='pdb')},
-                        when_finished=parse_mol2)
-    uibase.display_log(job.get_display_object(), job.name)
-    if not wait: return job()
-    else: job.wait()
+            idx = int(fields[0]) - 1
+            assert mol.atoms[idx].name == fields[1]
+            charges[mol.atoms[idx]] = u.q_e * float(fields[-1])
+            line = lines.next()
+
+        mol.properties['am1_bcc'] = charges
+        return charges
+
+    job = pyccc.Job(image=mdt.compute.get_image_path(IMAGE),
+                    command=command,
+                    name="am1-bcc, %s" % mol.name,
+                    inputs={'mol.pdb': mol.write(format='pdb')},
+                    when_finished=finish_job)
+    return compute.run_job(job, _return_result=True, **kwargs)
 
 
 @utils.kwargs_from(mdt.compute.run_job)
@@ -114,19 +116,8 @@ def finish_job(job):
     return mdt.compute.run_job(job, _return_result=True, **kwargs)
 
 
-# TODO: use a single force field specification object rather than 20 kwargs
 @utils.kwargs_from(compute.run_job)
-def run_tleap(mol,
-              protein='ff14SB',
-              dna='OL15',
-              rna='OL3',
-              carbohydrate='GLYCAM_06j-1',
-              lipid='lipid14',
-              water='tip3p',
-              organic='gaff2',
-              off_files=(),
-              frcmod_files=(),
-              **kwargs):
+def run_tleap(mol, forcefields=None, parameters=None, **kwargs):
     """
     Drives tleap to create a prmtop and inpcrd file. Specifically uses the AmberTools 16
     tleap distribution.
@@ -135,15 +126,11 @@ def run_tleap(mol,
 
     Args:
         mol (moldesign.Molecule): Molecule to set up
-        protein (str): protein forcefield name (default:ff14SB)
-        dna (str): dna forcefield name (default: OL15)
-        rna (str): rna forcefield name (default: OL3)
-        carbohydrate (str): carbohydrate forcefield name (default: GLYCAM_06j)
-        lipid (str): lipid forcefield name (default: lipid14)
-        water (str): water forcefield name (default: tip3p)
-        organic (str): organic forcefield name (default: gaff2)
-        off_files (List[batch.FileContainer]):
-        frcmod_files (List[batch.FileContainer]):
+        forcefields (List[str]): list of the names of forcefields to use
+            (see AmberTools manual for descriptions)
+        parameters (List[ExtraAmberParameters]): (optional) list of amber parameters
+            for non-standard residues
+
         **kwargs: keyword arguments to :meth:`compute.run_job`
 
     References:
@@ -151,23 +138,25 @@ def run_tleap(mol,
         recommendations.
     """
     # Prepare input for tleap
-    leapstr = ['source %s' % LEAPRCFILES[ff] for ff in
-               (protein, dna, rna, carbohydrate, lipid, water, organic)]
-
-    for frcmod in frcmod_files:
-        fname = frcmod.dumphere()
-        leapstr.append('loadamberparam %s' % fname)
-    for off in off_files:
-        fname = off.dumphere()
-        leapstr.append('loadoff %s' % fname)
+    if forcefields is None: forcefields = mdt.forcefields.ffdefaults.values()
+    leapstr = ['source %s' % LEAPRCFILES[ff] for ff in forcefields]
+    inputs = {'input.pdb': mol.write(format='pdb')}
+
+    if parameters:
+        for ipmtr, p in enumerate(parameters):
+            frcname = 'res%d.frcmod' % ipmtr
+            libname = 'res%d.lib' % ipmtr
+            inputs[frcname] = p.frcmod
+            inputs[libname] = p.lib
+            leapstr.append('loadamberparam %s' % frcname)
+            leapstr.append('loadoff %s' % libname)
+
     leapstr.append('mol = loadpdb input.pdb\n'
                    "check mol\n"
                    "saveamberparm mol output.prmtop output.inpcrd\n"
                    "quit\n")
 
-    # Launch the job
-    inputs = {'input.pdb': mol.write(format='pdb'),
-              'input.leap': '\n'.join(leapstr)}
+    inputs['input.leap'] = '\n'.join(leapstr)
 
     job = pyccc.Job(image=compute.get_image_path(IMAGE),
                     command='tleap -f input.leap',
@@ -201,24 +190,41 @@ def assign_forcefield(mol, **kwargs):
         raise ParameterizationError('TLeap failed to assign force field parameters for %s' % mol, job)
 
 
-def get_gaff_parameters(mol, charges, image=IMAGE, engine=None):
-    """ Doesn't work yet"""
-    inputs = {}
+@utils.kwargs_from(mdt.compute.run_job)
+def parameterize(mol, charges='esp', ffname='gaff2', **kwargs):
+    """Parameterize ``mol``, typically using GAFF parameters.
+
+    Note: this requires partial charges to alread
+
+    Args:
+        mol (moldesign.Molecule):
+        charges (str): what kind of partial charges to use? These will be taken from
+           ``mol.properties.[charges name]``; typical values will be 'esp', 'mulliken',
+           'am1-bcc', etc. Use 'zero' to set all charges to 0 (for QM/MM and testing)
+           'am1-bcc' will be calculated automatically if not available.
+        ffname (str): Name of the gaff-like forcefield file (default: gaff2)
+
+    Returns:
+        ExtraAmberParameters: Parameters for the molecule
+    """
+
+    if charges == 'am1-bcc' and 'am1-bcc' not in mol.properties:
+        calc_am1_bcc_charges(mol)
 
-    # Add charges to molecule
-    inputs['mol.charges'] = '\n'.join(map(str, charges))
-    inputs['mol.mol2'] = mol.write(format='mol2')
+    if charges == 'zero':
+        charges = [0.0 for atom in mol.atoms]
+    else:
+        charges = u.array([mol.properties[charges][atom] for atom in mol.atoms])
+        if not charges.dimensionless:  # allow for floats or charge units
+            charges = charges.to(u.q_e).magnitude
 
-    # Creates a mol2 file with the passed charges
-    cmds.append('antechamber -i mol.mol2 -fi mol2 -o mol_charged.mol2 -fo mol2 -c rc -cf mol.charges')
+    inputs = {'mol.mol2': mol.write(format='mol2'),
+              'mol.charges': '\n'.join(map(str, charges))}
 
-    # Add missing parameters, write out library and parameter files
-    cmds.append('parmchk -i mol_charged.mol2 -f mol2 -o mol.frcmod')
+    cmds = ['antechamber -i mol.mol2 -fi mol2 -o mol_charged.mol2 -fo mol2 -c rc -cf mol.charges',
+            'parmchk -i mol_charged.mol2 -f mol2 -o mol.frcmod', 'tleap -f leap.in']
 
-    # Create the lib file
-    cmds.append('tleap -f lea.in')
-    inputs['leap.in'] = '\n'.join(["source leaprc.%s" % ff,
-                                   "source leaprc.gaff",
+    inputs['leap.in'] = '\n'.join(["source leaprc.%s" % ffname,
                                    "LIG = loadmol2 mol_charged.mol2",
                                    "fmod = loadamberparams mol.frcmod",
                                    "check LIG",
@@ -226,17 +232,18 @@ def get_gaff_parameters(mol, charges, image=IMAGE, engine=None):
                                    "saveamberparm LIG mol.prmtop mol.inpcrd",
                                    "quit\n"])
 
-    # Submit the job and wait
-    job = engine.launch(imagename,
-                          ' && '.join(cmds),
-                          inputs=inputs,
-                          name="GAFF assignments" % mol.name)
-    uibase.display_log(job.get_display_object(), "tleap, %s"%mol.name)
-    job.wait()
-
-    param = GAFFParameters(job.get_output('mol.lib'),
-                           job.get_output('mol.frcmod'),
-                           job)
-    return param
+    def finish_job(j):
+        param = ExtraAmberParameters(j.get_output('mol.lib'),
+                                     j.get_output('mol.frcmod'),
+                                     j)
+        return param
+
+    job = pyccc.Job(image=mdt.compute.get_image_path(IMAGE),
+                    command=' && '.join(cmds),
+                    inputs=inputs,
+                    when_finished=finish_job,
+                    name="GAFF assignment: %s" % mol.name)
+
+    return mdt.compute.run_job(job, _return_result=True, **kwargs)
 
 
diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index bcb932a..8134780 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -206,7 +206,7 @@ def mol_to_pybel(mdtmol):
             obres = resmap[atom.residue]
 
         obres.AddAtom(obatom)
-        obres.SetAtomID(obatom, atom.pdbname)
+        obres.SetAtomID(obatom, atom.name)
 
     for atom in mdtmol.bond_graph:
         a1 = atommap[atom]
diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index a12eb58..b513637 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -66,11 +66,11 @@ def __init__(self, **kwargs):
         self.kernel = None
         self.logs = StringIO()
         self.last_el_state = None
-        self.logger = uibase.Logger('PySCF interface')  # eventually, this be a child of the parent molecule
+        self.logger = uibase.Logger('PySCF interface')
 
     @compute.runsremotely(enable=force_remote, is_imethod=True)
     def calculate(self, requests=None, guess=None):
-        self.logger = uibase.Logger('PySCF calc')  # eventually, this be a child of the parent molecule
+        self.logger = uibase.Logger('PySCF calc')
         do_forces = 'forces' in requests
         if do_forces and self.params.theory not in self.FORCE_CALCULATORS:
             raise ValueError('Forces are only available for the following theories:'

From ea3ad49f9efeb5d9dcb9768d78db77d7b99d1b47 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 29 Jul 2016 15:25:54 +0200
Subject: [PATCH 03/64] Polish GAFF and AM1/BCC, add gasteiger charges

---
 moldesign/compute/configuration.py    |  5 ++-
 moldesign/interfaces/ambertools.py    | 62 +++++++++++++++++++++------
 moldesign/models/openmm.py            | 16 +------
 moldesign/tools.py                    |  6 ++-
 moldesign/widgets/parameterization.py |  5 +--
 5 files changed, 60 insertions(+), 34 deletions(-)

diff --git a/moldesign/compute/configuration.py b/moldesign/compute/configuration.py
index 8a6c3e7..dec22ab 100644
--- a/moldesign/compute/configuration.py
+++ b/moldesign/compute/configuration.py
@@ -60,7 +60,8 @@
     default_python_image (str): Image to run python commands in
         (default: ``docker.io/autodesk/moldesign:moldesign_complete-[VERSION]``, where
         [VERSION] is the version of MDT)
-    default_version_tag (str): Default version tag for docker images (default: 'latest')
+    default_version_tag (str): Default version tag for docker images
+         (default: ``moldesign.__version__``)
     default_docker_machine (str): Name of the docker machine to connect to; if
         ``engine_type=='docker'``, EITHER this OR ``default_docker_url`` (but not both) must
         be set. (default: 'default')
@@ -91,7 +92,7 @@
                                 default_python_image=None,
                                 default_docker_host='unix://var/run/docker.sock',
                                 default_docker_machine='default',
-                                default_version_tag='0.7.1')
+                                default_version_tag='0.7.2')
 
 DEF_CONFIG = CONFIG_DEFAULTS.copy()
 """ dict: default configuration to be written to moldesign.yml if it doesn't exist
diff --git a/moldesign/interfaces/ambertools.py b/moldesign/interfaces/ambertools.py
index 251377f..bbffb5e 100644
--- a/moldesign/interfaces/ambertools.py
+++ b/moldesign/interfaces/ambertools.py
@@ -53,11 +53,42 @@ class ParameterizationError(Exception):
 
 @utils.kwargs_from(mdt.compute.run_job)
 def calc_am1_bcc_charges(mol, **kwargs):
-    """Calculate am1 bcc charges at current geometry"""
+    """Calculate am1 bcc charges
+
+    Args:
+        mol (moldesign.Molecule): assign partial charges to this molecule
+            (they will be stored at ``mol.properties['am1-bcc']``)
+
+    Note:
+        This will implicity run an AM1 energy minimization before calculating the final
+        partial charges. For more control over this process, use the
+        ``moldesign.models.SQMPotential`` energy model to calculate the charges.
+
+    Returns:
+        Mapping[moldesign.Atom, units.Scalar[charge]]: AM1-BCC partial charges on each atom
+    """
+    return _antechamber_calc_charges(mol, 'bcc', 'am1-bcc', kwargs)
+
+
+@utils.kwargs_from(mdt.compute.run_job)
+def calc_gasteiger_charges(mol, **kwargs):
+    """Calculate gasteiger charges
+
+    Args:
+        mol (moldesign.Molecule): assign partial charges to this molecule
+
+    Returns:
+        Mapping[moldesign.Atom, units.Scalar[charge]]: gasteiger partial charges on each atom
+             (they will be stored at ``mol.properties['gasteiger']``)
+    """
+    return _antechamber_calc_charges(mol, 'gas', 'gasteiger', kwargs)
+
+
+def _antechamber_calc_charges(mol, ambname, chargename, kwargs):
     charge = utils.if_not_none(mol.charge, 0)
-    command = 'antechamber -fi pdb -i mol.pdb -fo mol2 -o out.mol2 -c bcc -an n'
+    command = 'antechamber -fi pdb -i mol.pdb -fo mol2 -o out.mol2 -c %s -an n'%ambname
     if charge != 0:
-        command += ' -nc %d' % charge
+        command += ' -nc %d'%charge
 
     def finish_job(job):
         """Callback to complete the job"""
@@ -71,22 +102,23 @@ def finish_job(job):
         line = lines.next()
         while line.strip()[:len('@BOND')] != '@BOND':
             fields = line.split()
-            idx = int(fields[0]) - 1
+            idx = int(fields[0])-1
             assert mol.atoms[idx].name == fields[1]
-            charges[mol.atoms[idx]] = u.q_e * float(fields[-1])
+            charges[mol.atoms[idx]] = u.q_e*float(fields[-1])
             line = lines.next()
 
-        mol.properties['am1_bcc'] = charges
+        mol.properties[chargename] = charges
         return charges
 
     job = pyccc.Job(image=mdt.compute.get_image_path(IMAGE),
                     command=command,
-                    name="am1-bcc, %s" % mol.name,
+                    name="%s, %s"%(chargename, mol.name),
                     inputs={'mol.pdb': mol.write(format='pdb')},
                     when_finished=finish_job)
     return compute.run_job(job, _return_result=True, **kwargs)
 
 
+
 @utils.kwargs_from(mdt.compute.run_job)
 def build_bdna(sequence, **kwargs):
     """ Uses Ambertools' Nucleic Acid Builder to build a 3D double-helix B-DNA structure.
@@ -143,6 +175,8 @@ def run_tleap(mol, forcefields=None, parameters=None, **kwargs):
     inputs = {'input.pdb': mol.write(format='pdb')}
 
     if parameters:
+        if isinstance(parameters, ExtraAmberParameters):
+            parameters = [parameters]
         for ipmtr, p in enumerate(parameters):
             frcname = 'res%d.frcmod' % ipmtr
             libname = 'res%d.lib' % ipmtr
@@ -207,15 +241,19 @@ def parameterize(mol, charges='esp', ffname='gaff2', **kwargs):
     Returns:
         ExtraAmberParameters: Parameters for the molecule
     """
+    assert mol.num_residues == 1
+    resname = mol.residues[0].resname
 
     if charges == 'am1-bcc' and 'am1-bcc' not in mol.properties:
         calc_am1_bcc_charges(mol)
+    elif charges == 'gasteiger' and 'gasteiger' not in mol.properties:
+        calc_gasteiger_charges(mol)
 
     if charges == 'zero':
         charges = [0.0 for atom in mol.atoms]
     else:
         charges = u.array([mol.properties[charges][atom] for atom in mol.atoms])
-        if not charges.dimensionless:  # allow for floats or charge units
+        if not charges.dimensionless:  # implicitly convert floats to fundamental charge units
             charges = charges.to(u.q_e).magnitude
 
     inputs = {'mol.mol2': mol.write(format='mol2'),
@@ -225,11 +263,11 @@ def parameterize(mol, charges='esp', ffname='gaff2', **kwargs):
             'parmchk -i mol_charged.mol2 -f mol2 -o mol.frcmod', 'tleap -f leap.in']
 
     inputs['leap.in'] = '\n'.join(["source leaprc.%s" % ffname,
-                                   "LIG = loadmol2 mol_charged.mol2",
+                                   "%s = loadmol2 mol_charged.mol2" % resname,
                                    "fmod = loadamberparams mol.frcmod",
-                                   "check LIG",
-                                   "saveoff LIG mol.lib",
-                                   "saveamberparm LIG mol.prmtop mol.inpcrd",
+                                   "check %s" % resname,
+                                   "saveoff %s mol.lib" % resname,
+                                   "saveamberparm %s mol.prmtop mol.inpcrd" % resname,
                                    "quit\n"])
 
     def finish_job(j):
diff --git a/moldesign/models/openmm.py b/moldesign/models/openmm.py
index 194185f..4e87231 100644
--- a/moldesign/models/openmm.py
+++ b/moldesign/models/openmm.py
@@ -234,21 +234,7 @@ def _create_system(self):
             self.mm_topology = self.mm_prmtop.topology
             print 'Created force field using embedded prmtop file'
         else:
-            self.mm_pdb = from_filepath(opm.app.PDBFile,
-                                        StringIO(self.mol.write(format='pdb')))
-            self.mm_topology = self.mm_pdb.topology
-            ffs = self._get_forcefield_args()
-            self.mm_forcefield = opm.app.ForceField(*self._get_forcefield_args())
-            print 'Created force field using OpenMM templates: %s' % str(ffs)
-            self.mm_system.createSystem(self.mm_topology, self.mol.name,
-                                        **system_params)
-
-    def _get_forcefield_args(self):
-        ff = self.params.forcefield[:2]
-        if ff[:5] == 'amber':
-            return ('%s.xml' % ff, 'tip3p.xml')
-        else:
-            raise NotImplementedError()
+            raise NotImplementedError('OpenMM requires a PRMTOP file')
 
     def _set_openmm_state(self):  # TODO: periodic state
         self.sim.context.setPositions(opm.pint2simtk(self.mol.positions))
diff --git a/moldesign/tools.py b/moldesign/tools.py
index 655e224..234b5d7 100644
--- a/moldesign/tools.py
+++ b/moldesign/tools.py
@@ -18,9 +18,11 @@
 
 from moldesign.interfaces.openbabel import add_hydrogen, guess_bond_orders
 from moldesign.interfaces.pdbfixer_interface import mutate, solvate
-from moldesign.interfaces.ambertools import assign_forcefield
+from moldesign.interfaces.ambertools import assign_forcefield, parameterize
+from moldesign.interfaces.ambertools import calc_am1_bcc_charges, calc_gasteiger_charges
 
 
-__all__ = 'add_hydrogen guess_bond_orders mutate solvate assign_forcefield'.split()
+__all__ = ('add_hydrogen guess_bond_orders mutate solvate'
+           ' assign_forcefield parameterize').split()
 
 
diff --git a/moldesign/widgets/parameterization.py b/moldesign/widgets/parameterization.py
index e1fd78e..f6be813 100644
--- a/moldesign/widgets/parameterization.py
+++ b/moldesign/widgets/parameterization.py
@@ -47,15 +47,14 @@ def __init__(self, job, molin, molout=None):
         self.errorlist = ipy.Select(options=collections.OrderedDict((e.short, e) for e in self.msg))
         self.errmsg = ipy.HTML('-')
 
-        self.viewerpane = self.molin.draw()
-        self.viewer = self.viewerpane.children[0]
+        self.viewer = self.molin.draw3d()
         self.viewer.ribbon(opacity=0.7)
 
         if self.errorlist.value is not None:
             self.switch_display({'old': self.errorlist.value, 'new': self.errorlist.value})
         self.errorlist.observe(self.switch_display, 'value')
         children = (self.status,
-                    ipy.HBox([self.viewerpane, ipy.VBox([self.listdesc, self.errorlist])]),
+                    ipy.HBox([self.viewer, ipy.VBox([self.listdesc, self.errorlist])]),
                     self.errmsg)
 
         super(ParameterizationDisplay, self).__init__(children=children)

From 3e3b06470efc60aeb22a35e02039a7e05eef41b6 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 29 Jul 2016 22:23:15 +0200
Subject: [PATCH 04/64] Improved formal charge and topology handling

---
 moldesign/HISTORY.rst                  | 26 ++++++++++++++++----------
 moldesign/interfaces/openbabel.py      | 16 ++++++++--------
 moldesign/molecules/atomcollections.py |  2 +-
 moldesign/molecules/atoms.py           |  7 +++++--
 moldesign/molecules/biounits.py        |  6 ------
 moldesign/molecules/molecule.py        | 20 ++++++++++++--------
 moldesign/viewer/viewer2d.py           | 26 +++++++++++++++++++++++---
 moldesign/viewer/viewer3d.py           |  4 ++--
 8 files changed, 67 insertions(+), 40 deletions(-)

diff --git a/moldesign/HISTORY.rst b/moldesign/HISTORY.rst
index 9e4aac9..e65e32d 100644
--- a/moldesign/HISTORY.rst
+++ b/moldesign/HISTORY.rst
@@ -1,29 +1,35 @@
 0.7.3 (WIP)
 ===========
- - Add changelog and version check to the ``mdt.about()`` (aka mdt.configure) widget
- - Add GAFF parameterizer for small molecules -- ``params = mdt.parameterize(mol)``
+NEW MODELLING FEATURES
+ - GAFF parameterizer for small molecules -- ``params = mdt.parameterize(mol)``
+ - AM1-BCC and Gasteiger partial charge calculators
+
+CHANGES
+ - create changelog and version check to the ``mdt.about()`` (aka mdt.configure) widget
+
+BUGFIXES
 
 
 0.7.2 - July 26, 2016
 =====================
-FEATURES
- - Completed tutorials
+NEW MODELLING FEATURES
  - Add trajectory geometry analysis functions (``traj.dihedral``, ``traj.angle``, etc.)
  - Can now calculate angles, dists, and dihedrals by name within a residue
     (``residue.distance('CA','CG')``)
- - Can request a dihedral angle using only two atoms defining the central bond (MDT will try to
-    infer the other two atoms uniquely and sanely)
+ - Calculate dihedral angles using only two atoms defining the central bond (MDT will infer
+    infer the other two in a consistent way)
 
-BUGS
+CHANGES
+ - Completed tutorials
+
+BUGFIXES
  - #28: Fixed a rounding error and logging problems with OpenMM trajectory snapshots
  - #21: Better bond orders to structures in Amber files, which don't store them
  - #20: Store OpenMM force vector correctly
 
 0.7.1 - July 20, 2016
 =====================
-Bugfix release
-
-BUGS
+BUGFIXES
   - #4: Use public demo CCC server by default
   - #3: Fix ``python -m moldesign intro``
 
diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index 8134780..e414b27 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -216,12 +216,11 @@ def mol_to_pybel(mdtmol):
                 obmol.AddBond(a1.GetIdx(), a2.GetIdx(), order)
     obmol.EndModify()
     pbmol = pb.Molecule(obmol)
-    if hasattr(mdtmol.atoms[0], 'charge'):
-        for atom in atommap:
-            idx = atommap[atom].GetIdx()
-            obatom = obmol.GetAtom(idx)
-            obatom.SetPartialCharge(atom.charge)
-            print atommap[atom],
+
+    for atom in atommap:
+        idx = atommap[atom].GetIdx()
+        obatom = obmol.GetAtom(idx)
+        obatom.SetFormalCharge(atom.formal_charge)
     return pbmol
 
 
@@ -254,16 +253,17 @@ def pybel_to_mol(pbmol, atom_names=True, **kwargs):
 
         if pybatom.atomicnum == 67:
             print ("WARNING: openbabel parsed atom serial %d (name:%s) as Holmium; "
-                   "correcting to hydrogen. ")%(pybatom.OBAtom.GetIdx(), name)
+                   "correcting to hydrogen. ") % (pybatom.OBAtom.GetIdx(), name)
             atnum = 1
 
         elif pybatom.atomicnum == 0:
             print "WARNING: openbabel failed to parse atom serial %d (name:%s); guessing %s. " % (
                 pybatom.OBAtom.GetIdx(), name, name[0])
-            atnum = moldesign.core.data.ATOMIC_NUMBERS[name[0]]
+            atnum = moldesign.data.ATOMIC_NUMBERS[name[0]]
         else:
             atnum = pybatom.atomicnum
         mdtatom = moldesign.molecules.atoms.Atom(atnum=atnum, name=name,
+                                                 formal_charge=pybatom.formalcharge,
                                                  pdbname=name, pdbindex=pybatom.OBAtom.GetIdx())
         newatom_map[pybatom.OBAtom.GetIdx()] = mdtatom
         mdtatom.position = pybatom.coords * angstrom
diff --git a/moldesign/molecules/atomcollections.py b/moldesign/molecules/atomcollections.py
index 647f32c..1228058 100644
--- a/moldesign/molecules/atomcollections.py
+++ b/moldesign/molecules/atomcollections.py
@@ -163,7 +163,7 @@ def atoms_within(self, radius, other=None, include_self=False):
     def num_atoms(self):
         """ int: number of atoms in this object """
         return len(self.atoms)
-    natoms = numatoms = num_atoms
+    natoms = num_atoms
 
     @property
     def center_of_mass(self):
diff --git a/moldesign/molecules/atoms.py b/moldesign/molecules/atoms.py
index fefb1dd..0c439df 100644
--- a/moldesign/molecules/atoms.py
+++ b/moldesign/molecules/atoms.py
@@ -198,6 +198,7 @@ def markdown_summary(self):
 
         lines.append('**Atomic number**: %d' % self.atnum)
         lines.append("**Mass**: %s" % self.mass)
+        lines.append('**Formal charge**: %s' % self.formal_charge)
 
         if self.molecule is not None:
             if self.molecule.is_biomolecule:
@@ -311,7 +312,7 @@ class Atom(AtomDrawingMixin, AtomGeometryMixin, AtomPropertyMixin, AtomReprMixin
     #################################################################
     # Methods for BUILDING the atom and indexing it in a molecule
     def __init__(self, name=None, atnum=None, mass=None, chain=None, residue=None,
-                 pdbname=None, pdbindex=None, element=None):
+                 formal_charge=None, pdbname=None, pdbindex=None, element=None):
 
         # Allow user to instantiate an atom as Atom(6) or Atom('C')
         if atnum is None and element is None:
@@ -330,13 +331,14 @@ def __init__(self, name=None, atnum=None, mass=None, chain=None, residue=None,
         if mass is None: self.mass = data.ATOMIC_MASSES[self.atnum]
         else: self.mass = mass
 
+        self.formal_charge = formal_charge
         self.residue = residue
         self.chain = chain
         self.molecule = None
         self.index = None
         self._position = np.zeros(3) * u.default.length
         self._momentum = np.zeros(3) * (u.default.length*
-                                                u.default.mass/u.default.time)
+                                       u.default.mass/u.default.time)
         self._bond_graph = {}
 
     def to_json(self, parent=None):
@@ -475,6 +477,7 @@ def num_bonds(self):
         """ int: the number of other atoms this atom is bonded to
         """
         return len(self.bond_graph)
+    nbonds = num_bonds
 
     @property
     def symbol(self):
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index 618551d..70fe17c 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -158,12 +158,6 @@ def atoms(self):
                                 key=lambda x: x.index))
         return atoms
 
-    @property
-    def natoms(self):
-        """ int: number of atoms contained in this entity and its children
-        """
-        return len(self.atoms)
-    num_atoms = numatoms = natoms
 
 
 @toplevel
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index 73a450f..c3d9037 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -565,11 +565,6 @@ def _rebuild_topology(self, bond_graph=None):
         self._assign_atom_indices()
         self._assign_residue_indices()
         self._dof = None
-        num_bonds = 0
-        for atom in self.bond_graph:
-            num_bonds += len(atom.bond_graph)
-        assert num_bonds % 2 == 0
-        self.num_bonds = num_bonds / 2
 
     @staticmethod
     def _build_bonds(atoms):
@@ -906,7 +901,8 @@ class Molecule(AtomContainer,
         name (str): A descriptive name for molecule
         charge (units.Scalar[charge]): molecule's formal charge
         ndims (int): length of the positions, momenta, and forces arrays (usually 3*self.num_atoms)
-        num_atoms (int): number of atoms (synonyms: num_atoms, numatoms)
+        num_atoms (int): number of atoms (synonym: natoms)
+        num_bonds (int): number of bonds (synonym: nbonds)
         positions (units.Array[length]): Nx3 array of atomic positions
         momenta (units.Array[momentum]): Nx3 array of atomic momenta
         masses (units.Vector[mass]): vector of atomic masses
@@ -942,7 +938,7 @@ def __init__(self, atomcontainer,
                  name=None, bond_graph=None,
                  copy_atoms=False,
                  pdbname=None,
-                 charge=0):
+                 charge=None):
         # NEW_FEATURE: deal with random number generators per-geometry
         # NEW_FEATURE: per-geometry output logging
         super(Molecule, self).__init__()
@@ -969,11 +965,12 @@ def __init__(self, atomcontainer,
         self._defres = None
         self._defchain = None
         self.pdbname = pdbname
-        self.charge = charge
         self.constraints = []
         self.energy_model = None
         self.integrator = None
 
+        self.charge = utils.if_not_none(charge, sum(atom.formal_charge for atom in self.atoms))
+
         # Builds the internal memory structures
         self.chains = Instance(molecule=self)
         self.residues = []
@@ -1015,6 +1012,13 @@ def velocities(self):
     def velocities(self, value):
         self.momenta = value * self.dim_masses
 
+    @property
+    def num_bonds(self):
+        """int: number of chemical bonds in this molecule"""
+        return sum(atom.nbonds for atom in self.atoms)
+
+    nbonds = num_bonds
+
     def addatom(self, newatom):
         """  Add a new atom to the molecule
 
diff --git a/moldesign/viewer/viewer2d.py b/moldesign/viewer/viewer2d.py
index 9c1e902..0aa800a 100644
--- a/moldesign/viewer/viewer2d.py
+++ b/moldesign/viewer/viewer2d.py
@@ -19,7 +19,6 @@
 
 from moldesign import utils
 import moldesign.units as u
-from moldesign.data import color_rotation
 from moldesign.molecules import AtomList
 
 from . import toplevel, ColorMixin
@@ -61,7 +60,15 @@ def __init__(self, mol,
             raise ValueError('Refusing to draw more than 200 atoms in 2D visualization. '
                              'Override this with _forcebig=True')
 
-        if names is None: self.names = [atom.name for atom in self.atoms]
+        if names is None:
+            names = []
+            for atom in self.atoms:
+                if atom.formal_charge == 0:
+                    names.append(atom.name)
+                else:
+                    names.append(atom.name + _charge_str(atom.formal_charge))
+
+        self.names = names
 
         self.atom_indices = {atom: i for i, atom in enumerate(self.atoms)}
         self.selection_group = None
@@ -78,7 +85,7 @@ def __reduce__(self):
     def to_graph(self, atoms):
         nodes, links = [], []
         for i1, atom1 in enumerate(atoms):
-            nodes.append(dict(atom=atom1.name, index=i1))
+            nodes.append(dict(atom=self.names[i1], index=i1))
             if atom1.atnum == 6 and not self.carbon_labels:
                 nodes[-1].update({'atom': '',
                                   'size': 0.5,
@@ -117,6 +124,19 @@ def handle_selection_event(self, selection):
                 [a for a in selection['atoms'] if a in self.atom_indices])
 
 
+def _charge_str(q):
+    if q == 0:
+        return ''
+    elif q == 1:
+        return '+'
+    elif q == -1:
+        return '-'
+    elif q > 0:
+        return '+%d' % q
+    else:
+        return str(q)
+
+
 @toplevel
 class DistanceGraphViewer(ChemicalGraphViewer):
     """ Create a 2D graph that includes edges with 3D information. This gives a 2D chemical that
diff --git a/moldesign/viewer/viewer3d.py b/moldesign/viewer/viewer3d.py
index de3e9ff..fbf2343 100644
--- a/moldesign/viewer/viewer3d.py
+++ b/moldesign/viewer/viewer3d.py
@@ -96,7 +96,7 @@ def autostyle(self, render=True):
                     cartoon_atoms.extend(residue.atoms)
                 elif residue.type in ('water', 'solvent'):
                     line_atoms.extend(residue.atoms)
-                elif residue.type in ('dna', 'rna') and self.mol.numatoms > 1000:
+                elif residue.type in ('dna', 'rna') and self.mol.num_atoms > 1000:
                     cartoon_atoms.extend(residue.atoms)
                 else:  # includes DNA, RNA if molecule is small enough
                     stick_atoms.extend(residue.atoms)
@@ -113,7 +113,7 @@ def autostyle(self, render=True):
                 self.stick(atoms=stick_atoms, render=False)
 
         # Deal with unbonded atoms (they only show up in VDW rep)
-        if self.mol.numatoms > 1000:
+        if self.mol.num_atoms > 1000:
             print 'WARN: large structure; waters not shown by default.'
             lone = [atom for atom in self.mol.atoms if
                     atom.num_bonds == 0 and atom.residue.type != 'water']

From 00f7e1398c86cb50074939e69808388888de1069 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 29 Jul 2016 16:18:52 -0700
Subject: [PATCH 05/64] Work on water box solvation tool

 - rename it from `solvate` to `add_water` (because it doesn't solvate in anything besides water)
 - fix relevant unit comparison bugs
 - add mol_to_topology and mol_to_modeller converters for openmm interface
---
 moldesign/_tests/test_units.py             | 21 ++++++
 moldesign/interfaces/openmm.py             | 30 +++++++-
 moldesign/interfaces/pdbfixer_interface.py | 84 ++++++++++++++++++++--
 moldesign/tools.py                         |  4 +-
 moldesign/units/constants.py               |  1 +
 moldesign/units/quantity.py                | 20 +++---
 6 files changed, 139 insertions(+), 21 deletions(-)
 create mode 100644 moldesign/_tests/test_units.py

diff --git a/moldesign/_tests/test_units.py b/moldesign/_tests/test_units.py
new file mode 100644
index 0000000..4f58f45
--- /dev/null
+++ b/moldesign/_tests/test_units.py
@@ -0,0 +1,21 @@
+import pytest
+
+from moldesign import units
+
+u = units  # because I'm lazy -- AMV
+
+
+def test_comparisons_to_zero():
+    num = 1.0*units.angstrom
+    assert num > 0.0
+    assert num > 0.0 * units.angstrom
+    assert num > 0.0 * units.nm
+    with pytest.raises(units.DimensionalityError):
+        tmp = 1.0*u.angstrom == 1.0 * u.ureg.kilograms
+
+
+def test_compatible_units_comparison():
+    num = 1.0*units.angstrom
+    assert abs(num-0.1*units.nm) < 1.0e-15 * u.angstrom
+    assert 1.0 * units.ureg.meter > 123456.0 * units.nm
+
diff --git a/moldesign/interfaces/openmm.py b/moldesign/interfaces/openmm.py
index 42a277e..783a789 100644
--- a/moldesign/interfaces/openmm.py
+++ b/moldesign/interfaces/openmm.py
@@ -288,5 +288,31 @@ def topology_to_mol(topo, name=None, positions=None, velocities=None, assign_bon
     return newmol
 
 
-def mol_to_toplogy(mol):
-    raise NotImplementedError
+def mol_to_topology(mol):
+    """ Create an openmm topology object from an MDT molecule
+
+    Args:
+        mol (moldesign.Molecule): molecule to copy topology from
+
+    Returns:
+        simtk.openmm.app.Topology: topology of the molecule
+
+    """
+    top = app.Topology()
+    chainmap = {chain: top.addChain(chain.name) for chain in mol.chains}
+    resmap = {res: top.addResidue(res.resname, chainmap[res.chain], str(res.pdbindex))
+              for res in mol.residues}
+    atommap = {atom: top.addAtom(atom.name,
+                                 app.Element.getBySymbol(atom.element),
+                                 resmap[atom.residue],
+                                 id=str(atom.pdbindex))
+               for atom in mol.atoms}
+    for bond in mol.bonds:
+        top.addBond(atommap[bond.a1], atommap[bond.a2])
+
+    return top
+
+
+def mol_to_modeller(mol):
+    return app.Modeller(mol_to_topology(mol), pint2simtk(mol.positions))
+
diff --git a/moldesign/interfaces/pdbfixer_interface.py b/moldesign/interfaces/pdbfixer_interface.py
index bf238b9..65779d0 100644
--- a/moldesign/interfaces/pdbfixer_interface.py
+++ b/moldesign/interfaces/pdbfixer_interface.py
@@ -12,6 +12,8 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+import numpy as np
+
 try:
     import pdbfixer as pf
 except ImportError:
@@ -20,17 +22,21 @@
 else:
     force_remote = False
 
+import moldesign as mdt
 from moldesign import units as u
+from moldesign import compute
 
-from .  import openmm as opm
+from . import openmm as opm
 
 
+@compute.runsremotely(enable=force_remote)
 def add_hydrogen(mol, pH=7.4):
     fixer = _get_fixer(mol)
     fixer.addMissingHydrogens(pH)
     return _get_mol(fixer)
 
 
+@compute.runsremotely(enable=force_remote)
 def mutate(mol, mutationmap):
     fixer = _get_fixer(mol)
     chain_mutations = {}
@@ -44,12 +50,76 @@ def mutate(mol, mutationmap):
     return _get_mol(fixer)
 
 
-def solvate(mol, padding=10.0*u.angstrom, size=None, cation='Na+', anion='Cl-'):
-    fixer = _get_fixer(mol)
-    if size is not None: size = size.to_simtk()
-    if padding is not None: padding = padding.to_simtk()
-    fixer.addSolvent(padding=padding, boxSize=size, positiveIon=cation, negativeIon=anion)
-    return _get_mol(fixer)
+@compute.runsremotely(enable=force_remote)
+def add_water(mol, min_box_size=None, padding=None,
+              ion_concentration=None, neutralize=True,
+              positive_ion='Na+', negative_ion='Cl-'):
+    """ Solvate a molecule in a water box with optional ions
+
+    Args:
+        mol (moldesign.Molecule): solute molecule
+        min_box_size (u.Scalar[length] or u.Vector[length]): size of the water box - either
+           a vector of x,y,z dimensions, or just a uniform cube length. Either this or
+           ``padding`` (or both) must be passed
+        padding (u.Scalar[length]): distance to edge of water box from the solute in each dimension
+        neutralize (bool): add ions to neutralize solute charge (in
+            addition to specified ion concentration)
+        positive_ion (str): type of positive ions to add, if needed. Allowed values
+            (from OpenMM modeller) are Cs, K, Li, Na (the default) and Rb
+        negative_ion (str): type of negative ions to add, if needed. Allowed values
+            (from OpenMM modeller) are Cl (the default), Br, F, and I
+        ion_concentration (float or u.Scalar[molarity]): ionic concentration in addition to
+            whatever is needed to neutralize the solute. (if float is passed, we assume the
+            number is Molar)
+
+    Returns:
+        moldesign.Molecule: new Molecule object containing both solvent and solute
+    """
+    if padding is None and min_box_size is None:
+        raise ValueError('Solvate arguments: must pass padding or min_box_size or both.')
+
+    # add +s and -s to ion names if not already present
+    if positive_ion[-1] != '+':
+        assert positive_ion[-1] != '-'
+        positive_ion += '+'
+    if negative_ion[-1] != '-':
+        assert negative_ion[-1] != '+'
+        negative_ion += '-'
+
+    if ion_concentration is not None:
+        ion_concentration = u.MdtQuantity(ion_concentration)
+        if ion_concentration.dimensionless:
+            ion_concentration *= u.molar
+
+    # calculate box size - in each dimension, use the largest of min_box_size or
+    #    the calculated padding
+    boxsize = np.zeros(3) * u.angstrom
+    if min_box_size:
+        boxsize[:] = min_box_size
+    if padding:
+        ranges = mol.positions.max(axis=0) - mol.positions.min(axis=0)
+        for idim, r in enumerate(ranges):
+            boxsize[idim] = max(boxsize[idim], r+padding)
+    assert (boxsize >= 0.0).all()
+
+    modeller = opm.mol_to_modeller(mol)
+
+    # TODO: this is like 10 bad things at once. Should probably submit a
+    #       PR to PDBFixer to make this a public staticmethod instead of a private instancemethod
+    #       Alternatively, PR to create Fixers directly from Topology objs
+    ff = pf.PDBFixer.__dict__['_createForceField'](None, modeller.getTopology(), True)
+
+    modeller.addSolvent(ff,
+                        boxSize=opm.pint2simtk(boxsize),
+                        positiveIon=positive_ion,
+                        negativeIon=negative_ion,
+                        ionicStrength=opm.pint2simtk(ion_concentration),
+                        neutralize=neutralize)
+
+    return opm.topology_to_mol(modeller.getTopology(),
+                               positions=modeller.getPositions(),
+                               name='%s with water box' % mol.name)
+
 
 
 def _get_fixer(mol):
diff --git a/moldesign/tools.py b/moldesign/tools.py
index 234b5d7..cd1437d 100644
--- a/moldesign/tools.py
+++ b/moldesign/tools.py
@@ -17,12 +17,12 @@
 """
 
 from moldesign.interfaces.openbabel import add_hydrogen, guess_bond_orders
-from moldesign.interfaces.pdbfixer_interface import mutate, solvate
+from moldesign.interfaces.pdbfixer_interface import mutate, add_water
 from moldesign.interfaces.ambertools import assign_forcefield, parameterize
 from moldesign.interfaces.ambertools import calc_am1_bcc_charges, calc_gasteiger_charges
 
 
-__all__ = ('add_hydrogen guess_bond_orders mutate solvate'
+__all__ = ('add_hydrogen guess_bond_orders mutate add_water'
            ' assign_forcefield parameterize').split()
 
 
diff --git a/moldesign/units/constants.py b/moldesign/units/constants.py
index eeeaf38..e146228 100644
--- a/moldesign/units/constants.py
+++ b/moldesign/units/constants.py
@@ -47,6 +47,7 @@
 kelvin = ureg.kelvin
 nm = ureg.nanometers
 ang = angstrom = ureg.ang
+molar = ureg.mole / ureg.liter
 
 # sets default unit systems
 def_length = angstrom
diff --git a/moldesign/units/quantity.py b/moldesign/units/quantity.py
index 12a11cb..fe085ab 100644
--- a/moldesign/units/quantity.py
+++ b/moldesign/units/quantity.py
@@ -114,14 +114,13 @@ def __eq__(self, other):
 
         Notes:
             - Allow equality test between compatible units
-            - Allow comparisons to 0 to ignore units
+            - Allow comparisons to unitless 0
         """
-        if hasattr(other, 'value_in'):
-            return self.magnitude == other.value_in(self.units)
-        elif other == 0.0:  # ignore units
-            return self.magnitude == other
+        other = MdtQuantity(other)
+        if other.magnitude == 0.0 and other.dimensionless:
+            return self.magnitude == other.magnitude
         else:
-            return super(MdtQuantity, self).__eq__(other)
+            return self.magnitude == other.value_in(self.units)
 
     @property
     def shape(self):
@@ -133,12 +132,13 @@ def shape(self, value):
 
     def compare(self, other, op):
         """ Augments the :class:`pint._Quantity` method with the following features:
-          - Comparisons to 0 ignore units
+          - Comparisons to dimensionless 0 can proceed without unit checking
         """
-        if other == 0.0:
-            return op(self.magnitude, other)
+        other = MdtQuantity(other)
+        if other.magnitude == 0.0 and other.dimensionless:
+            return op(self.magnitude, other.magnitude)
         else:
-            return super(MdtQuantity, self).compare(other, op)
+            return op(self.magnitude, other.value_in(self.units))
 
     def get_units(self):
         """

From fb97b6e03d63214650e7726d767e9b92fab4223c Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 10 Aug 2016 20:44:27 -0700
Subject: [PATCH 06/64] Fix misc. unit-related bugs and build out tests for
 unit system

---
 moldesign/_tests/test_data_structures.py | 25 ++-------
 moldesign/_tests/test_units.py           | 66 +++++++++++++++++++++---
 moldesign/data.py                        | 32 +++++++++---
 moldesign/units/quantity.py              | 27 ++++------
 moldesign/units/tools.py                 |  9 +++-
 5 files changed, 106 insertions(+), 53 deletions(-)

diff --git a/moldesign/_tests/test_data_structures.py b/moldesign/_tests/test_data_structures.py
index 4a841e2..f146464 100644
--- a/moldesign/_tests/test_data_structures.py
+++ b/moldesign/_tests/test_data_structures.py
@@ -55,24 +55,7 @@ def test_dictlike(objkey, request):
     assert set(dd.values()) == {'b', 3, 'e'}
 
 
-########################################
-# Test the unit system
-def test_units():
-    assert u.default.length == u.angstrom
-    assert u.default.mass == u.amu
-    assert u.default.energy == u.eV
-
-
-def test_default_unit_conversions():
-    my_list = [1.0*u.angstrom, 1.0*u.nm, 1.0*u.a0]
-    my_array = u.array(my_list).defunits()
-    assert my_array.get_units() == u.default.convert(my_array).get_units()
-    result = my_array.value_in(u.nm)
-    np.testing.assert_almost_equal(result[0], 0.1, 9)
-    np.testing.assert_almost_equal(result[1], 1.0, 9)
-    np.testing.assert_almost_equal(result[2], 0.05291772, 7)
-
-
+# Some objects with units
 @typedfixture('object')
 def list_of_units(): return [1.0 * u.angstrom, 1.0 * u.nm, 1.0 * u.a0]
 
@@ -230,10 +213,12 @@ def test_h2_harmonic_oscillator(h2_harmonic):
     mol = h2_harmonic
     atoms = h2_harmonic.atoms
     atoms[0].x = -1.0*u.angstrom
+    atoms[1].x = 0.0*u.angstrom
+    atoms[1].y = 0.3 * u.angstrom
     e1 = mol.calc_potential_energy()
-    f1 = mol.forces[0]
+    f1 = mol.forces[0,0]
     atoms[0].x = 1.0*u.angstrom
-    f2 = mol.calc_forces()[0]
+    f2 = mol.calc_forces()[0,0]
     e2 = mol.potential_energy
 
     assert e1 == e2 == 0.5*u.kcalpermol
diff --git a/moldesign/_tests/test_units.py b/moldesign/_tests/test_units.py
index 4f58f45..1a6f7e3 100644
--- a/moldesign/_tests/test_units.py
+++ b/moldesign/_tests/test_units.py
@@ -1,21 +1,71 @@
 import pytest
+import numpy as np
 
 from moldesign import units
 
-u = units  # because I'm lazy -- AMV
 
+def test_scalar_comparison_dimensionality_errors():
+    with pytest.raises(units.DimensionalityError):
+        x = 1.0 * units.angstrom == 1.0*units.ureg.kilograms
+
+    with pytest.raises(units.DimensionalityError):
+        y = 1.0 * units.fs < 1.0 * units.ureg.meter
+
+    with pytest.raises(units.DimensionalityError):
+        z = 1.0 * units.ureg.hectare >= 1.0 * units.ureg.astronomical_unit
+
+
+def test_array_comparison_dimensionality_errors():
+    mylist = [0.0, -1.0, 1.0]
+
+    with pytest.raises(units.DimensionalityError):
+        x = mylist * units.angstrom == mylist*units.ureg.kilograms
+
+    with pytest.raises(units.DimensionalityError):
+        y = mylist * units.fs < mylist * units.ureg.meter
 
-def test_comparisons_to_zero():
-    num = 1.0*units.angstrom
-    assert num > 0.0
-    assert num > 0.0 * units.angstrom
-    assert num > 0.0 * units.nm
     with pytest.raises(units.DimensionalityError):
-        tmp = 1.0*u.angstrom == 1.0 * u.ureg.kilograms
+        z = mylist * units.ureg.hectare >= mylist * units.ureg.astronomical_unit
+
+
+def test_addition_dimensionality_errors():
+    with pytest.raises(units.DimensionalityError):
+        x = 1.0 * units.angstrom + 1.0*units.ureg.kilograms
+
+    with pytest.raises(units.DimensionalityError):
+        y = 1.0 * units.fs - 1.0 * units.ureg.meter
 
 
 def test_compatible_units_comparison():
     num = 1.0*units.angstrom
-    assert abs(num-0.1*units.nm) < 1.0e-15 * u.angstrom
+    assert abs(num-0.1*units.nm) < 1.0e-15 * units.angstrom
     assert 1.0 * units.ureg.meter > 123456.0 * units.nm
 
+
+def test_default_units():
+    assert units.default.length == units.angstrom
+    assert units.default.mass == units.amu
+    assert units.default.energy == units.eV
+
+
+def test_default_unit_conversions():
+    my_list = [1.0*units.angstrom, 1.0*units.nm, 1.0*units.a0]
+    my_array = units.array(my_list).defunits()
+    assert my_array.get_units() == units.default.convert(my_array).get_units()
+    result = my_array.value_in(units.nm)
+    np.testing.assert_almost_equal(result[0], 0.1, 9)
+    np.testing.assert_almost_equal(result[1], 1.0, 9)
+    np.testing.assert_almost_equal(result[2], 0.05291772, 7)
+
+
+def test_scalar_comparisons_to_zero_ignore_units():
+    num = 1.0*units.angstrom
+    assert num > 0.0
+    assert num > 0.0 * units.angstrom
+    assert num > 0.0 * units.nm
+
+
+def test_array_comparisons_to_zero_ignore_units():
+    num = [1, -2, 0]*units.angstrom
+    assert ((num > 0) == [True, False, False]).all()
+    assert ((num == 0) == [False, False, True]).all()
\ No newline at end of file
diff --git a/moldesign/data.py b/moldesign/data.py
index 2951614..60ec0f6 100644
--- a/moldesign/data.py
+++ b/moldesign/data.py
@@ -163,19 +163,37 @@ def print_environment():
     """For reporting bugs - spits out the user's environment"""
     import sys
     version = {}
-    for pkg in 'moldesign IPython ipywidgets jupyter matplotlib numpy docker pyccc ' \
-               'nbmolviz jupyter_client jupyter_core pint Bio openbabel simtk pyscf'.split():
+    for pkg in 'moldesign IPython ipywidgets jupyter matplotlib numpy docker pyccc distutils' \
+               'nbmolviz jupyter_client jupyter_core pint Bio openbabel simtk pyscf pip setuptools'\
+            .split():
         try:
             module = __import__(pkg)
-        except ImportError:
-            version[pkg] = 'FAILED'
+        except ImportError as e:
+            version[pkg] = str(e)
         else:
             try:
                 version[pkg] = module.__version__
-            except AttributeError:
-                version[pkg] = '???'
+            except AttributeError as e:
+                version[pkg] = str(e)
     env = {'platform': sys.platform,
-           'version': sys.version}
+           'version': sys.version,
+           'prefix': sys.prefix}
+
+    try:
+        import platform
+        env['machine'] = platform.machine()
+        env['linux'] = platform.linux_distribution()
+        env['mac'] = platform.mac_ver()
+        env['windows'] = platform.win32_ver()
+        env['impl'] = platform.python_implementation()
+        env['arch'] = platform.architecture()
+        env['system'] = platform.system()
+        env['python_build'] = platform.python_build()
+        env['platform_version'] = platform.version()
+
+    except Exception as e:
+        env['platform_exception'] = str(e)
+
 
     print json.dumps({'env': env,
                       'versions': version})
diff --git a/moldesign/units/quantity.py b/moldesign/units/quantity.py
index fe085ab..7f8d921 100644
--- a/moldesign/units/quantity.py
+++ b/moldesign/units/quantity.py
@@ -14,6 +14,7 @@
 """
 Set up physical constants and unit systems
 """
+import operator
 import copy
 from os.path import join, abspath, dirname
 
@@ -109,18 +110,7 @@ def to_json(self):
                 'units': str(self.units)}
 
     def __eq__(self, other):
-        """ Bug fixes and behavior changes for pint's implementation
-        These get removed as they are fixed in pint
-
-        Notes:
-            - Allow equality test between compatible units
-            - Allow comparisons to unitless 0
-        """
-        other = MdtQuantity(other)
-        if other.magnitude == 0.0 and other.dimensionless:
-            return self.magnitude == other.magnitude
-        else:
-            return self.magnitude == other.value_in(self.units)
+        return self.compare(other, operator.eq)
 
     @property
     def shape(self):
@@ -135,7 +125,12 @@ def compare(self, other, op):
           - Comparisons to dimensionless 0 can proceed without unit checking
         """
         other = MdtQuantity(other)
-        if other.magnitude == 0.0 and other.dimensionless:
+        try:
+            iszero = other.magnitude == 0.0 and other.dimensionless
+        except ValueError:
+            iszero = False
+
+        if iszero:
             return op(self.magnitude, other.magnitude)
         else:
             return op(self.magnitude, other.value_in(self.units))
@@ -197,9 +192,9 @@ def __mod__(self, other):
         m = s_mag % o_mag
         return m * my_units
 
-    def value_in(self, units):
-        val = self.to(units)
-        return val._magnitude
+    # backwards-compatible name
+    value_in = ureg.Quantity.m_as
+
 
     def defunits_value(self):
         return self.defunits()._magnitude
diff --git a/moldesign/units/tools.py b/moldesign/units/tools.py
index 31ea83e..299faff 100644
--- a/moldesign/units/tools.py
+++ b/moldesign/units/tools.py
@@ -72,14 +72,19 @@ def array(qlist, baseunit=None):
 
     if baseunit is None:
         baseunit = get_units(qlist)
-        if baseunit == 1.0: return np.array(qlist)
+        try:
+            if baseunit == 1.0:
+                return np.array(qlist)
+        except DimensionalityError:
+            pass
 
     try:
-        newlist = [array(item, baseunit=baseunit).magnitude for item in qlist]
+        newlist = [array(item, baseunit=baseunit).value_in(baseunit) for item in qlist]
         return baseunit * newlist
     except TypeError as exc:
         return qlist.to(baseunit)
 
+
 #@utils.args_from(np.broadcast_to)
 def broadcast_to(arr, *args, **kwargs):
     units = arr.units

From 520c0ac441d73a1fa246717c5c0457cd67edcaae Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 10 Aug 2016 21:19:44 -0700
Subject: [PATCH 07/64] Update data structure tests, correct formal charge
 units error

---
 moldesign/_tests/data/ACTG.cif           | 262 ++++++++++++
 moldesign/_tests/data/ACTG.pdb           | 506 +++++++++++++++++++++++
 moldesign/_tests/data/bipyridine.mol2    |  49 +++
 moldesign/_tests/data/bipyridine.sdf     |  47 +++
 moldesign/_tests/data/bipyridine.xyz     |  22 +
 moldesign/_tests/test_data_structures.py |  33 +-
 moldesign/interfaces/openbabel.py        |   8 +-
 moldesign/molecules/atoms.py             |   9 +-
 moldesign/molecules/molecule.py          |   2 +-
 moldesign/viewer/viewer3d.py             |   2 +-
 10 files changed, 924 insertions(+), 16 deletions(-)
 create mode 100644 moldesign/_tests/data/ACTG.cif
 create mode 100644 moldesign/_tests/data/ACTG.pdb
 create mode 100644 moldesign/_tests/data/bipyridine.mol2
 create mode 100644 moldesign/_tests/data/bipyridine.sdf
 create mode 100644 moldesign/_tests/data/bipyridine.xyz

diff --git a/moldesign/_tests/data/ACTG.cif b/moldesign/_tests/data/ACTG.cif
new file mode 100644
index 0000000..8338dd1
--- /dev/null
+++ b/moldesign/_tests/data/ACTG.cif
@@ -0,0 +1,262 @@
+# CIF file generated by openbabel 2.3.90, see http://openbabel.sf.net
+data_I
+_chemical_name_common ''
+loop_
+    _atom_site_label
+    _atom_site_type_symbol
+    _atom_site_fract_x
+    _atom_site_fract_y
+    _atom_site_fract_z
+    _atom_site_occupancy
+    H0      H    -0.43000  -8.39100  -1.87700   1.000
+    O1      O    0.41300  -8.02900  -1.59200   1.000
+    C2      C    1.43800  -7.78900  -2.57400   1.000
+    H3      H    1.07200  -7.07700  -3.31500   1.000
+    H4      H    1.69600  -8.72500  -3.06800   1.000
+    C5      C    2.67700  -7.21900  -1.90300   1.000
+    H6      H    3.54200  -7.36800  -2.55000   1.000
+    O7      O    2.53800  -5.76900  -1.80800   1.000
+    C8      C    2.25000  -5.39500  -0.46800   1.000
+    H9      H    3.03300  -4.73200  -0.09900   1.000
+    N10     N    1.01300  -4.51200  -0.44000   1.000
+    C11     C    -0.32000  -4.82500  -0.46800   1.000
+    H12     H    -0.63100  -5.85800  -0.52000   1.000
+    N13     N    -1.10600  -3.79400  -0.36600   1.000
+    C14     C    -0.23500  -2.71600  -0.26200   1.000
+    C15     C    -0.44900  -1.33900  -0.12700   1.000
+    N16     N    -1.66600  -0.78200  -0.07000   1.000
+    H17     H    -1.75900   0.21900   0.02800   1.000
+    H18     H    -2.49100  -1.36200  -0.12600   1.000
+    N19     N    0.63200  -0.55100  -0.05100   1.000
+    C20     C    1.83800  -1.11000  -0.10800   1.000
+    H21     H    2.72200  -0.49300  -0.04900   1.000
+    N22     N    2.16100  -2.38400  -0.23300   1.000
+    C23     C    1.05500  -3.15400  -0.30700   1.000
+    C24     C    2.92300  -7.67400  -0.46300   1.000
+    H25     H    2.52100  -8.67700  -0.32500   1.000
+    C26     C    2.09700  -6.67700   0.35300   1.000
+    H27     H    1.34400  -7.21400   0.92900   1.000
+    H28     H    2.75300  -6.13100   1.03100   1.000
+    O29     O    4.26200  -7.60100   0.00500   1.000
+    P30     P    4.02800  -7.50400   1.25200   1.000
+    O31     O    5.02500  -8.53700   0.89300   1.000
+    O32     O    2.99400  -7.87500   2.24300   1.000
+    O33     O    4.88100  -6.23000   1.71100   1.000
+    C34     C    5.53800  -5.43200   0.70900   1.000
+    H35     H    4.79500  -5.02900   0.02000   1.000
+    H36     H    6.24600  -6.05000   0.15700   1.000
+    C37     C    6.28400  -4.28300   1.36600   1.000
+    H38     H    7.04500  -3.90500   0.68400   1.000
+    O39     O    5.36500  -3.16300   1.54500   1.000
+    C40     C    4.99600  -3.04800   2.91100   1.000
+    H41     H    5.29600  -2.07100   3.28800   1.000
+    N42     N    3.50800  -3.01500   2.98800   1.000
+    C43     C    2.77700  -4.16000   2.94500   1.000
+    H44     H    3.27300  -5.11500   2.85400   1.000
+    C45     C    1.41900  -4.12700   3.01500   1.000
+    H46     H    0.84800  -5.05500   2.97900   1.000
+    C47     C    0.80800  -2.83900   3.13500   1.000
+    N48     N    -0.50500  -2.73400   3.20800   1.000
+    H49     H    -0.89800  -1.80700   3.29300   1.000
+    H50     H    -1.08500  -3.56100   3.18000   1.000
+    N51     N    1.53200  -1.72400   3.17700   1.000
+    C52     C    2.88900  -1.77900   3.10500   1.000
+    O53     O    3.59700  -0.76200   3.14000   1.000
+    C54     C    6.82500  -4.55800   2.77100   1.000
+    H55     H    7.06100  -5.61800   2.86900   1.000
+    C56     C    5.63300  -4.21600   3.66700   1.000
+    H57     H    5.34400  -5.09700   4.23900   1.000
+    H58     H    5.91000  -3.41400   4.35100   1.000
+    O59     O    7.92000  -3.76000   3.19600   1.000
+    P60     P    7.87200  -3.61400   4.66400   1.000
+    O61     O    9.31000  -3.81800   4.38100   1.000
+    O62     O    7.22600  -4.55900   5.60200   1.000
+    O63     O    7.74300  -2.09400   5.14600   1.000
+    C64     C    7.83100  -1.04200   4.16700   1.000
+    H65     H    7.03600  -1.16200   3.43100   1.000
+    H66     H    8.79800  -1.08900   3.66800   1.000
+    C67     C    7.68300   0.31100   4.84500   1.000
+    H68     H    8.09200   1.08800   4.19900   1.000
+    O69     O    6.26300   0.63400   4.95000   1.000
+    C70     C    5.82600   0.47300   6.29200   1.000
+    H71     H    5.44500   1.42300   6.66700   1.000
+    N72     N    4.59100  -0.43000   6.32400   1.000
+    C73     C    4.66400  -1.79700   6.28100   1.000
+    H74     H    5.62600  -2.28500   6.22200   1.000
+    C75     C    3.56200  -2.55500   6.36600   1.000
+    C76     C    3.63200  -4.05300   6.32000   1.000
+    H77     H    4.24300  -4.41400   7.14700   1.000
+    H78     H    2.62700  -4.46600   6.40400   1.000
+    H79     H    4.07600  -4.36800   5.37600   1.000
+    C80     C    2.26200  -1.95100   6.50500   1.000
+    O81     O    1.19900  -2.56400   6.58900   1.000
+    N82     N    2.28300  -0.57200   6.53900   1.000
+    H83     H    1.32100  -0.06900   6.64300   1.000
+    C84     C    3.40000   0.23400   6.45400   1.000
+    O85     O    3.31700   1.45000   6.49400   1.000
+    C86     C    8.20100   0.39600   6.28200   1.000
+    H87     H    9.02800  -0.30200   6.41200   1.000
+    C88     C    7.00000  -0.07800   7.10300   1.000
+    H89     H    7.27700  -0.96400   7.67500   1.000
+    H90     H    6.69200   0.71300   7.78700   1.000
+    O91     O    8.55500   1.68800   6.75300   1.000
+    P92     P    8.39400   1.53500   8.00900   1.000
+    O93     O    9.67900   2.17200   7.64600   1.000
+    O94     O    8.43800   0.44100   9.00500   1.000
+    O95     O    7.43900   2.73500   8.46700   1.000
+    C96     C    6.87300   3.59800   7.46300   1.000
+    H97     H    6.26300   3.01000   6.77800   1.000
+    H98     H    7.67500   4.08500   6.90800   1.000
+    C99     C    6.00500   4.65900   8.12000   1.000
+    H100    H    5.87300   5.49700   7.43400   1.000
+    O101    O    4.66000   4.12200   8.30300   1.000
+    C102    C    4.44300   3.80900   9.67100   1.000
+    H103    H    3.60200   4.39200  10.04800   1.000
+    N104    N    3.96200   2.40200   9.75300   1.000
+    C105    C    4.68800   1.22900   9.72700   1.000
+    H106    H    5.76400   1.26100   9.63600   1.000
+    N107    N    3.95600   0.14600   9.81800   1.000
+    C108    C    2.65600   0.63000   9.91100   1.000
+    C109    C    1.42300  -0.06400  10.03200   1.000
+    O110    O    1.22200  -1.27600  10.08300   1.000
+    N111    N    0.34200   0.82400  10.09600   1.000
+    H112    H    -0.57300   0.42900  10.18100   1.000
+    C113    C    0.43800   2.20000  10.05100   1.000
+    N114    N    -0.71800   2.87200  10.12600   1.000
+    H115    H    -1.64600   2.48000  10.20000   1.000
+    H116    H    -0.65800   3.88000  10.08500   1.000
+    N117    N    1.59400   2.84800   9.93900   1.000
+    C118    C    2.65500   1.99900   9.87600   1.000
+    C119    C    6.43400   5.09700   9.52100   1.000
+    H120    H    7.51600   5.00200   9.61700   1.000
+    C121    C    5.75000   4.06700  10.42300   1.000
+    H122    H    6.50400   3.52600  10.99500   1.000
+    H123    H    5.07100   4.57600  11.10700   1.000
+    O124    O    6.00500   6.38300   9.94400   1.000
+    H125    H    6.28700   6.63500  10.82600   1.000
+    H126    H    -7.64600  -3.09100  12.08300   1.000
+    O127    O    -7.61100  -2.17200  11.80800   1.000
+    C128    C    -7.67200  -1.14000  12.81100   1.000
+    H129    H    -6.83500  -1.25100  13.49900   1.000
+    H130    H    -8.60900  -1.22400  13.36300   1.000
+    C131    C    -7.60100   0.22800  12.15400   1.000
+    H132    H    -7.99500   0.98100  12.83700   1.000
+    O133    O    -6.19900   0.59400  11.97600   1.000
+    C134    C    -5.83400   0.47000  10.60900   1.000
+    H135    H    -5.50100   1.43800  10.23200   1.000
+    N136    N    -4.61000  -0.37700  10.53100   1.000
+    C137    C    -4.69200  -1.73400  10.57400   1.000
+    H138    H    -5.65500  -2.21400  10.66500   1.000
+    C139    C    -3.57400  -2.50500  10.50300   1.000
+    H140    H    -3.65800  -3.59100  10.53800   1.000
+    C141    C    -2.32300  -1.82200  10.38300   1.000
+    N142    N    -1.19800  -2.50900  10.30900   1.000
+    H143    H    -0.33600  -1.99000  10.22500   1.000
+    H144    H    -1.21500  -3.51800  10.33700   1.000
+    N145    N    -2.25300  -0.49500  10.34200   1.000
+    C146    C    -3.38300   0.25900  10.41500   1.000
+    O147    O    -3.35800   1.49800  10.38000   1.000
+    C148    C    -8.20100   0.32400  10.74900   1.000
+    H149    H    -9.01500  -0.39400  10.65200   1.000
+    C150    C    -7.03600  -0.09900   9.85300   1.000
+    H151    H    -7.31900  -0.98200   9.28000   1.000
+    H152    H    -6.78900   0.71300   9.17000   1.000
+    O153    O    -8.61700   1.61400  10.32500   1.000
+    P154    P    -8.51200   1.73200   8.84600   1.000
+    O155    O    -9.79300   2.42100   9.11800   1.000
+    O156    O    -8.54400   0.58300   7.91400   1.000
+    O157    O    -7.50600   2.87800   8.36200   1.000
+    C158    C    -6.95900   3.78500   9.33900   1.000
+    H159    H    -6.39400   3.22100  10.08100   1.000
+    H160    H    -7.77000   4.32200   9.83100   1.000
+    C161    C    -6.03600   4.78400   8.66100   1.000
+    H162    H    -5.91000   5.65600   9.30200   1.000
+    O163    O    -4.70000   4.20300   8.56600   1.000
+    C164    C    -4.43600   3.80700   7.22800   1.000
+    H165    H    -3.56500   4.34500   6.85500   1.000
+    N166    N    -3.97700   2.35800   7.20700   1.000
+    C167    C    -4.68600   1.18600   7.24300   1.000
+    H168    H    -5.76500   1.20900   7.29700   1.000
+    N169    N    -3.94900   0.12000   7.14600   1.000
+    C170    C    -2.65500   0.61500   7.03600   1.000
+    C171    C    -1.41100  -0.01300   6.90200   1.000
+    N172    N    -1.25600  -1.34400   6.85300   1.000
+    H173    H    -0.33300  -1.74100   6.75500   1.000
+    H174    H    -2.06300  -1.94800   6.91300   1.000
+    N175    N    -0.32800   0.77100   6.82100   1.000
+    C176    C    -0.48800   2.09100   6.87000   1.000
+    H177    H    0.37200   2.74200   6.80600   1.000
+    N178    N    -1.59900   2.79200   6.99400   1.000
+    C179    C    -2.67300   1.97800   7.07400   1.000
+    C180    C    -6.39600   5.15000   7.21900   1.000
+    H181    H    -7.47500   5.07600   7.08300   1.000
+    C182    C    -5.70300   4.05300   6.40800   1.000
+    H183    H    -6.44800   3.49900   5.83600   1.000
+    H184    H    -4.98300   4.50400   5.72600   1.000
+    O185    O    -5.91400   6.39800   6.74300   1.000
+    P186    P    -5.88900   6.17500   5.50900   1.000
+    O187    O    -6.55400   7.44600   5.87300   1.000
+    O188    O    -6.56700   5.31600   4.51300   1.000
+    O189    O    -4.41100   6.58400   5.05200   1.000
+    C190    C    -3.44600   6.95000   6.05600   1.000
+    H191    H    -3.29900   6.11500   6.74100   1.000
+    H192    H    -3.80900   7.81500   6.61200   1.000
+    C193    C    -2.12000   7.29900   5.40100   1.000
+    H194    H    -1.52100   7.89800   6.08600   1.000
+    O195    O    -1.34800   6.07300   5.21700   1.000
+    C196    C    -1.35500   5.69300   3.84900   1.000
+    H197    H    -0.33300   5.67000   3.47200   1.000
+    N198    N    -1.79300   4.27200   3.76600   1.000
+    C199    C    -3.07100   3.75000   3.79200   1.000
+    H200    H    -3.92200   4.40900   3.88300   1.000
+    N201    N    -3.11400   2.44400   3.70000   1.000
+    C202    C    -1.77900   2.07000   3.60800   1.000
+    C203    C    -1.18900   0.78500   3.48600   1.000
+    O204    O    -1.73900  -0.31400   3.43500   1.000
+    N205    N    0.20700   0.86800   3.42300   1.000
+    H206    H    0.71500   0.01000   3.33800   1.000
+    C207    C    0.93900   2.03700   3.46900   1.000
+    N208    N    2.27000   1.90200   3.39400   1.000
+    H209    H    2.79000   1.03900   3.32000   1.000
+    H210    H    2.81300   2.75200   3.43600   1.000
+    N211    N    0.38400   3.24100   3.58100   1.000
+    C212    C    -0.97300   3.17800   3.64300   1.000
+    C213    C    -2.21000   7.90600   3.99900   1.000
+    H214    H    -3.14100   8.46400   3.90300   1.000
+    C215    C    -2.26100   6.67000   3.09700   1.000
+    H216    H    -3.18900   6.67700   2.52500   1.000
+    H217    H    -1.41300   6.68300   2.41400   1.000
+    O218    O    -1.10600   8.69400   3.57700   1.000
+    P219    P    -0.99700   8.60200   2.11500   1.000
+    O220    O    -0.74500  10.03300   2.39700   1.000
+    O221    O    -2.10000   8.27900   1.18300   1.000
+    O222    O    0.40600   8.01100   1.62500   1.000
+    C223    C    1.44000   7.76900   2.59700   1.000
+    H224    H    1.08500   7.05000   3.33600   1.000
+    H225    H    1.69700   8.70400   3.09500   1.000
+    C226    C    2.67800   7.21100   1.91300   1.000
+    H227    H    3.54700   7.36100   2.55400   1.000
+    O228    O    2.54600   5.76100   1.80800   1.000
+    C229    C    2.25000   5.39500   0.46800   1.000
+    H230    H    3.03400   4.74000   0.08800   1.000
+    N231    N    1.01000   4.49900   0.44300   1.000
+    C232    C    -0.26800   4.99000   0.49300   1.000
+    H233    H    -0.43500   6.05600   0.55400   1.000
+    C234    C    -1.32900   4.17600   0.41500   1.000
+    C235    C    -2.73200   4.70400   0.46900   1.000
+    H236    H    -2.89200   5.39700  -0.35700   1.000
+    H237    H    -3.43600   3.87500   0.38900   1.000
+    H238    H    -2.88900   5.22300   1.41400   1.000
+    C239    C    -1.15700   2.75300   0.27500   1.000
+    O240    O    -2.06800   1.93000   0.19600   1.000
+    N241    N    0.16200   2.34700   0.23300   1.000
+    H242    H    0.34300   1.27700   0.12800   1.000
+    C243    C    1.27300   3.16100   0.31100   1.000
+    O244    O    2.40500   2.70700   0.26500   1.000
+    C245    C    2.91000   7.67800   0.47400   1.000
+    H246    H    2.50100   8.68000   0.34600   1.000
+    C247    C    2.08400   6.68200  -0.34200   1.000
+    H248    H    1.32300   7.21800  -0.90900   1.000
+    H249    H    2.73700   6.14400  -1.03000   1.000
+    O250    O    4.24500   7.61600  -0.00500   1.000
+    H251    H    4.36500   7.91400  -0.90900   1.000
diff --git a/moldesign/_tests/data/ACTG.pdb b/moldesign/_tests/data/ACTG.pdb
new file mode 100644
index 0000000..a204523
--- /dev/null
+++ b/moldesign/_tests/data/ACTG.pdb
@@ -0,0 +1,506 @@
+COMPND    UNNAMED
+AUTHOR    GENERATED BY OPEN BABEL 2.3.90
+ATOM      1 HO5' DA  A   1      -0.430  -8.391  -1.877  1.00  0.00           H  
+ATOM      2  O5' DA  A   1       0.413  -8.029  -1.592  1.00  0.00           O  
+ATOM      3  C5' DA  A   1       1.438  -7.789  -2.574  1.00  0.00           C  
+ATOM      4  H5' DA  A   1       1.072  -7.077  -3.315  1.00  0.00           H  
+ATOM      5 H5'' DA  A   1       1.696  -8.725  -3.068  1.00  0.00           H  
+ATOM      6  C4' DA  A   1       2.677  -7.219  -1.903  1.00  0.00           C  
+ATOM      7  H4' DA  A   1       3.542  -7.368  -2.550  1.00  0.00           H  
+ATOM      8  O4' DA  A   1       2.538  -5.769  -1.808  1.00  0.00           O  
+ATOM      9  C1' DA  A   1       2.250  -5.395  -0.468  1.00  0.00           C  
+ATOM     10  H1' DA  A   1       3.033  -4.732  -0.099  1.00  0.00           H  
+ATOM     11  N9  DA  A   1       1.013  -4.512  -0.440  1.00  0.00           N  
+ATOM     12  C8  DA  A   1      -0.320  -4.825  -0.468  1.00  0.00           C  
+ATOM     13  H8  DA  A   1      -0.631  -5.858  -0.520  1.00  0.00           H  
+ATOM     14  N7  DA  A   1      -1.106  -3.794  -0.366  1.00  0.00           N  
+ATOM     15  C5  DA  A   1      -0.235  -2.716  -0.262  1.00  0.00           C  
+ATOM     16  C6  DA  A   1      -0.449  -1.339  -0.127  1.00  0.00           C  
+ATOM     17  N6  DA  A   1      -1.666  -0.782  -0.070  1.00  0.00           N  
+ATOM     18  H61 DA  A   1      -1.759   0.219   0.028  1.00  0.00           H  
+ATOM     19  H62 DA  A   1      -2.491  -1.362  -0.126  1.00  0.00           H  
+ATOM     20  N1  DA  A   1       0.632  -0.551  -0.051  1.00  0.00           N  
+ATOM     21  C2  DA  A   1       1.838  -1.110  -0.108  1.00  0.00           C  
+ATOM     22  H2  DA  A   1       2.722  -0.493  -0.049  1.00  0.00           H  
+ATOM     23  N3  DA  A   1       2.161  -2.384  -0.233  1.00  0.00           N  
+ATOM     24  C4  DA  A   1       1.055  -3.154  -0.307  1.00  0.00           C  
+ATOM     25  C3' DA  A   1       2.923  -7.674  -0.463  1.00  0.00           C  
+ATOM     26  H3' DA  A   1       2.521  -8.677  -0.325  1.00  0.00           H  
+ATOM     27  C2' DA  A   1       2.097  -6.677   0.353  1.00  0.00           C  
+ATOM     28  H2' DA  A   1       1.344  -7.214   0.929  1.00  0.00           H  
+ATOM     29 H2'' DA  A   1       2.753  -6.131   1.031  1.00  0.00           H  
+ATOM     30  O3' DA  A   1       4.262  -7.601   0.005  1.00  0.00           O  
+ATOM     31  P   DC  A   2       4.028  -7.504   1.252  1.00  0.00           P  
+ATOM     32  OP1 DC  A   2       5.025  -8.537   0.893  1.00  0.00           O  
+ATOM     33  OP2 DC  A   2       2.994  -7.875   2.243  1.00  0.00           O  
+ATOM     34  O5' DC  A   2       4.881  -6.230   1.711  1.00  0.00           O  
+ATOM     35  C5' DC  A   2       5.538  -5.432   0.709  1.00  0.00           C  
+ATOM     36  H5' DC  A   2       4.795  -5.029   0.020  1.00  0.00           H  
+ATOM     37 H5'' DC  A   2       6.246  -6.050   0.157  1.00  0.00           H  
+ATOM     38  C4' DC  A   2       6.284  -4.283   1.366  1.00  0.00           C  
+ATOM     39  H4' DC  A   2       7.045  -3.905   0.684  1.00  0.00           H  
+ATOM     40  O4' DC  A   2       5.365  -3.163   1.545  1.00  0.00           O  
+ATOM     41  C1' DC  A   2       4.996  -3.048   2.911  1.00  0.00           C  
+ATOM     42  H1' DC  A   2       5.296  -2.071   3.288  1.00  0.00           H  
+ATOM     43  N1  DC  A   2       3.508  -3.015   2.988  1.00  0.00           N  
+ATOM     44  C6  DC  A   2       2.777  -4.160   2.945  1.00  0.00           C  
+ATOM     45  H6  DC  A   2       3.273  -5.115   2.854  1.00  0.00           H  
+ATOM     46  C5  DC  A   2       1.419  -4.127   3.015  1.00  0.00           C  
+ATOM     47  H5  DC  A   2       0.848  -5.055   2.979  1.00  0.00           H  
+ATOM     48  C4  DC  A   2       0.808  -2.839   3.135  1.00  0.00           C  
+ATOM     49  N4  DC  A   2      -0.505  -2.734   3.208  1.00  0.00           N  
+ATOM     50  H41 DC  A   2      -0.898  -1.807   3.293  1.00  0.00           H  
+ATOM     51  H42 DC  A   2      -1.085  -3.561   3.180  1.00  0.00           H  
+ATOM     52  N3  DC  A   2       1.532  -1.724   3.177  1.00  0.00           N  
+ATOM     53  C2  DC  A   2       2.889  -1.779   3.105  1.00  0.00           C  
+ATOM     54  O2  DC  A   2       3.597  -0.762   3.140  1.00  0.00           O  
+ATOM     55  C3' DC  A   2       6.825  -4.558   2.771  1.00  0.00           C  
+ATOM     56  H3' DC  A   2       7.061  -5.618   2.869  1.00  0.00           H  
+ATOM     57  C2' DC  A   2       5.633  -4.216   3.667  1.00  0.00           C  
+ATOM     58  H2' DC  A   2       5.344  -5.097   4.239  1.00  0.00           H  
+ATOM     59 H2'' DC  A   2       5.910  -3.414   4.351  1.00  0.00           H  
+ATOM     60  O3' DC  A   2       7.920  -3.760   3.196  1.00  0.00           O  
+ATOM     61  P   DT  A   3       7.872  -3.614   4.664  1.00  0.00           P  
+ATOM     62  OP1 DT  A   3       9.310  -3.818   4.381  1.00  0.00           O  
+ATOM     63  OP2 DT  A   3       7.226  -4.559   5.602  1.00  0.00           O  
+ATOM     64  O5' DT  A   3       7.743  -2.094   5.146  1.00  0.00           O  
+ATOM     65  C5' DT  A   3       7.831  -1.042   4.167  1.00  0.00           C  
+ATOM     66  H5' DT  A   3       7.036  -1.162   3.431  1.00  0.00           H  
+ATOM     67 H5'' DT  A   3       8.798  -1.089   3.668  1.00  0.00           H  
+ATOM     68  C4' DT  A   3       7.683   0.311   4.845  1.00  0.00           C  
+ATOM     69  H4' DT  A   3       8.092   1.088   4.199  1.00  0.00           H  
+ATOM     70  O4' DT  A   3       6.263   0.634   4.950  1.00  0.00           O  
+ATOM     71  C1' DT  A   3       5.826   0.473   6.292  1.00  0.00           C  
+ATOM     72  H1' DT  A   3       5.445   1.423   6.667  1.00  0.00           H  
+ATOM     73  N1  DT  A   3       4.591  -0.430   6.324  1.00  0.00           N  
+ATOM     74  C6  DT  A   3       4.664  -1.797   6.281  1.00  0.00           C  
+ATOM     75  H6  DT  A   3       5.626  -2.285   6.222  1.00  0.00           H  
+ATOM     76  C5  DT  A   3       3.562  -2.555   6.366  1.00  0.00           C  
+ATOM     77  C7  DT  A   3       3.632  -4.053   6.320  1.00  0.00           C  
+ATOM     78  H71 DT  A   3       4.243  -4.414   7.147  1.00  0.00           H  
+ATOM     79  H72 DT  A   3       2.627  -4.466   6.404  1.00  0.00           H  
+ATOM     80  H73 DT  A   3       4.076  -4.368   5.376  1.00  0.00           H  
+ATOM     81  C4  DT  A   3       2.262  -1.951   6.505  1.00  0.00           C  
+ATOM     82  O4  DT  A   3       1.199  -2.564   6.589  1.00  0.00           O  
+ATOM     83  N3  DT  A   3       2.283  -0.572   6.539  1.00  0.00           N  
+ATOM     84  H3  DT  A   3       1.321  -0.069   6.643  1.00  0.00           H  
+ATOM     85  C2  DT  A   3       3.400   0.234   6.454  1.00  0.00           C  
+ATOM     86  O2  DT  A   3       3.317   1.450   6.494  1.00  0.00           O  
+ATOM     87  C3' DT  A   3       8.201   0.396   6.282  1.00  0.00           C  
+ATOM     88  H3' DT  A   3       9.028  -0.302   6.412  1.00  0.00           H  
+ATOM     89  C2' DT  A   3       7.000  -0.078   7.103  1.00  0.00           C  
+ATOM     90  H2' DT  A   3       7.277  -0.964   7.675  1.00  0.00           H  
+ATOM     91 H2'' DT  A   3       6.692   0.713   7.787  1.00  0.00           H  
+ATOM     92  O3' DT  A   3       8.555   1.688   6.753  1.00  0.00           O  
+ATOM     93  P   DG  A   4       8.394   1.535   8.009  1.00  0.00           P  
+ATOM     94  OP1 DG  A   4       9.679   2.172   7.646  1.00  0.00           O  
+ATOM     95  OP2 DG  A   4       8.438   0.441   9.005  1.00  0.00           O  
+ATOM     96  O5' DG  A   4       7.439   2.735   8.467  1.00  0.00           O  
+ATOM     97  C5' DG  A   4       6.873   3.598   7.463  1.00  0.00           C  
+ATOM     98  H5' DG  A   4       6.263   3.010   6.778  1.00  0.00           H  
+ATOM     99 H5'' DG  A   4       7.675   4.085   6.908  1.00  0.00           H  
+ATOM    100  C4' DG  A   4       6.005   4.659   8.120  1.00  0.00           C  
+ATOM    101  H4' DG  A   4       5.873   5.497   7.434  1.00  0.00           H  
+ATOM    102  O4' DG  A   4       4.660   4.122   8.303  1.00  0.00           O  
+ATOM    103  C1' DG  A   4       4.443   3.809   9.671  1.00  0.00           C  
+ATOM    104  H1' DG  A   4       3.602   4.392  10.048  1.00  0.00           H  
+ATOM    105  N9  DG  A   4       3.962   2.402   9.753  1.00  0.00           N  
+ATOM    106  C8  DG  A   4       4.688   1.229   9.727  1.00  0.00           C  
+ATOM    107  H8  DG  A   4       5.764   1.261   9.636  1.00  0.00           H  
+ATOM    108  N7  DG  A   4       3.956   0.146   9.818  1.00  0.00           N  
+ATOM    109  C5  DG  A   4       2.656   0.630   9.911  1.00  0.00           C  
+ATOM    110  C6  DG  A   4       1.423  -0.064  10.032  1.00  0.00           C  
+ATOM    111  O6  DG  A   4       1.222  -1.276  10.083  1.00  0.00           O  
+ATOM    112  N1  DG  A   4       0.342   0.824  10.096  1.00  0.00           N  
+ATOM    113  H1  DG  A   4      -0.573   0.429  10.181  1.00  0.00           H  
+ATOM    114  C2  DG  A   4       0.438   2.200  10.051  1.00  0.00           C  
+ATOM    115  N2  DG  A   4      -0.718   2.872  10.126  1.00  0.00           N  
+ATOM    116  H21 DG  A   4      -1.646   2.480  10.200  1.00  0.00           H  
+ATOM    117  H22 DG  A   4      -0.658   3.880  10.085  1.00  0.00           H  
+ATOM    118  N3  DG  A   4       1.594   2.848   9.939  1.00  0.00           N  
+ATOM    119  C4  DG  A   4       2.655   1.999   9.876  1.00  0.00           C  
+ATOM    120  C3' DG  A   4       6.434   5.097   9.521  1.00  0.00           C  
+ATOM    121  H3' DG  A   4       7.516   5.002   9.617  1.00  0.00           H  
+ATOM    122  C2' DG  A   4       5.750   4.067  10.423  1.00  0.00           C  
+ATOM    123  H2' DG  A   4       6.504   3.526  10.995  1.00  0.00           H  
+ATOM    124 H2'' DG  A   4       5.071   4.576  11.107  1.00  0.00           H  
+ATOM    125  O3' DG  A   4       6.005   6.383   9.944  1.00  0.00           O  
+ATOM    126 HO3' DG  A   4       6.287   6.635  10.826  1.00  0.00           H  
+ATOM    127 HO5' DC  B   1      -7.646  -3.091  12.083  1.00  0.00           H  
+ATOM    128  O5' DC  B   1      -7.611  -2.172  11.808  1.00  0.00           O  
+ATOM    129  C5' DC  B   1      -7.672  -1.140  12.811  1.00  0.00           C  
+ATOM    130  H5' DC  B   1      -6.835  -1.251  13.499  1.00  0.00           H  
+ATOM    131 H5'' DC  B   1      -8.609  -1.224  13.363  1.00  0.00           H  
+ATOM    132  C4' DC  B   1      -7.601   0.228  12.154  1.00  0.00           C  
+ATOM    133  H4' DC  B   1      -7.995   0.981  12.837  1.00  0.00           H  
+ATOM    134  O4' DC  B   1      -6.199   0.594  11.976  1.00  0.00           O  
+ATOM    135  C1' DC  B   1      -5.834   0.470  10.609  1.00  0.00           C  
+ATOM    136  H1' DC  B   1      -5.501   1.438  10.232  1.00  0.00           H  
+ATOM    137  N1  DC  B   1      -4.610  -0.377  10.531  1.00  0.00           N  
+ATOM    138  C6  DC  B   1      -4.692  -1.734  10.574  1.00  0.00           C  
+ATOM    139  H6  DC  B   1      -5.655  -2.214  10.665  1.00  0.00           H  
+ATOM    140  C5  DC  B   1      -3.574  -2.505  10.503  1.00  0.00           C  
+ATOM    141  H5  DC  B   1      -3.658  -3.591  10.538  1.00  0.00           H  
+ATOM    142  C4  DC  B   1      -2.323  -1.822  10.383  1.00  0.00           C  
+ATOM    143  N4  DC  B   1      -1.198  -2.509  10.309  1.00  0.00           N  
+ATOM    144  H41 DC  B   1      -0.336  -1.990  10.225  1.00  0.00           H  
+ATOM    145  H42 DC  B   1      -1.215  -3.518  10.337  1.00  0.00           H  
+ATOM    146  N3  DC  B   1      -2.253  -0.495  10.342  1.00  0.00           N  
+ATOM    147  C2  DC  B   1      -3.383   0.259  10.415  1.00  0.00           C  
+ATOM    148  O2  DC  B   1      -3.358   1.498  10.380  1.00  0.00           O  
+ATOM    149  C3' DC  B   1      -8.201   0.324  10.749  1.00  0.00           C  
+ATOM    150  H3' DC  B   1      -9.015  -0.394  10.652  1.00  0.00           H  
+ATOM    151  C2' DC  B   1      -7.036  -0.099   9.853  1.00  0.00           C  
+ATOM    152  H2' DC  B   1      -7.319  -0.982   9.280  1.00  0.00           H  
+ATOM    153 H2'' DC  B   1      -6.789   0.713   9.170  1.00  0.00           H  
+ATOM    154  O3' DC  B   1      -8.617   1.614  10.325  1.00  0.00           O  
+ATOM    155  P   DA  B   2      -8.512   1.732   8.846  1.00  0.00           P  
+ATOM    156  OP1 DA  B   2      -9.793   2.421   9.118  1.00  0.00           O  
+ATOM    157  OP2 DA  B   2      -8.544   0.583   7.914  1.00  0.00           O  
+ATOM    158  O5' DA  B   2      -7.506   2.878   8.362  1.00  0.00           O  
+ATOM    159  C5' DA  B   2      -6.959   3.785   9.339  1.00  0.00           C  
+ATOM    160  H5' DA  B   2      -6.394   3.221  10.081  1.00  0.00           H  
+ATOM    161 H5'' DA  B   2      -7.770   4.322   9.831  1.00  0.00           H  
+ATOM    162  C4' DA  B   2      -6.036   4.784   8.661  1.00  0.00           C  
+ATOM    163  H4' DA  B   2      -5.910   5.656   9.302  1.00  0.00           H  
+ATOM    164  O4' DA  B   2      -4.700   4.203   8.566  1.00  0.00           O  
+ATOM    165  C1' DA  B   2      -4.436   3.807   7.228  1.00  0.00           C  
+ATOM    166  H1' DA  B   2      -3.565   4.345   6.855  1.00  0.00           H  
+ATOM    167  N9  DA  B   2      -3.977   2.358   7.207  1.00  0.00           N  
+ATOM    168  C8  DA  B   2      -4.686   1.186   7.243  1.00  0.00           C  
+ATOM    169  H8  DA  B   2      -5.765   1.209   7.297  1.00  0.00           H  
+ATOM    170  N7  DA  B   2      -3.949   0.120   7.146  1.00  0.00           N  
+ATOM    171  C5  DA  B   2      -2.655   0.615   7.036  1.00  0.00           C  
+ATOM    172  C6  DA  B   2      -1.411  -0.013   6.902  1.00  0.00           C  
+ATOM    173  N6  DA  B   2      -1.256  -1.344   6.853  1.00  0.00           N  
+ATOM    174  H61 DA  B   2      -0.333  -1.741   6.755  1.00  0.00           H  
+ATOM    175  H62 DA  B   2      -2.063  -1.948   6.913  1.00  0.00           H  
+ATOM    176  N1  DA  B   2      -0.328   0.771   6.821  1.00  0.00           N  
+ATOM    177  C2  DA  B   2      -0.488   2.091   6.870  1.00  0.00           C  
+ATOM    178  H2  DA  B   2       0.372   2.742   6.806  1.00  0.00           H  
+ATOM    179  N3  DA  B   2      -1.599   2.792   6.994  1.00  0.00           N  
+ATOM    180  C4  DA  B   2      -2.673   1.978   7.074  1.00  0.00           C  
+ATOM    181  C3' DA  B   2      -6.396   5.150   7.219  1.00  0.00           C  
+ATOM    182  H3' DA  B   2      -7.475   5.076   7.083  1.00  0.00           H  
+ATOM    183  C2' DA  B   2      -5.703   4.053   6.408  1.00  0.00           C  
+ATOM    184  H2' DA  B   2      -6.448   3.499   5.836  1.00  0.00           H  
+ATOM    185 H2'' DA  B   2      -4.983   4.504   5.726  1.00  0.00           H  
+ATOM    186  O3' DA  B   2      -5.914   6.398   6.743  1.00  0.00           O  
+ATOM    187  P   DG  B   3      -5.889   6.175   5.509  1.00  0.00           P  
+ATOM    188  OP1 DG  B   3      -6.554   7.446   5.873  1.00  0.00           O  
+ATOM    189  OP2 DG  B   3      -6.567   5.316   4.513  1.00  0.00           O  
+ATOM    190  O5' DG  B   3      -4.411   6.584   5.052  1.00  0.00           O  
+ATOM    191  C5' DG  B   3      -3.446   6.950   6.056  1.00  0.00           C  
+ATOM    192  H5' DG  B   3      -3.299   6.115   6.741  1.00  0.00           H  
+ATOM    193 H5'' DG  B   3      -3.809   7.815   6.612  1.00  0.00           H  
+ATOM    194  C4' DG  B   3      -2.120   7.299   5.401  1.00  0.00           C  
+ATOM    195  H4' DG  B   3      -1.521   7.898   6.086  1.00  0.00           H  
+ATOM    196  O4' DG  B   3      -1.348   6.073   5.217  1.00  0.00           O  
+ATOM    197  C1' DG  B   3      -1.355   5.693   3.849  1.00  0.00           C  
+ATOM    198  H1' DG  B   3      -0.333   5.670   3.472  1.00  0.00           H  
+ATOM    199  N9  DG  B   3      -1.793   4.272   3.766  1.00  0.00           N  
+ATOM    200  C8  DG  B   3      -3.071   3.750   3.792  1.00  0.00           C  
+ATOM    201  H8  DG  B   3      -3.922   4.409   3.883  1.00  0.00           H  
+ATOM    202  N7  DG  B   3      -3.114   2.444   3.700  1.00  0.00           N  
+ATOM    203  C5  DG  B   3      -1.779   2.070   3.608  1.00  0.00           C  
+ATOM    204  C6  DG  B   3      -1.189   0.785   3.486  1.00  0.00           C  
+ATOM    205  O6  DG  B   3      -1.739  -0.314   3.435  1.00  0.00           O  
+ATOM    206  N1  DG  B   3       0.207   0.868   3.423  1.00  0.00           N  
+ATOM    207  H1  DG  B   3       0.715   0.010   3.338  1.00  0.00           H  
+ATOM    208  C2  DG  B   3       0.939   2.037   3.469  1.00  0.00           C  
+ATOM    209  N2  DG  B   3       2.270   1.902   3.394  1.00  0.00           N  
+ATOM    210  H21 DG  B   3       2.790   1.039   3.320  1.00  0.00           H  
+ATOM    211  H22 DG  B   3       2.813   2.752   3.436  1.00  0.00           H  
+ATOM    212  N3  DG  B   3       0.384   3.241   3.581  1.00  0.00           N  
+ATOM    213  C4  DG  B   3      -0.973   3.178   3.643  1.00  0.00           C  
+ATOM    214  C3' DG  B   3      -2.210   7.906   3.999  1.00  0.00           C  
+ATOM    215  H3' DG  B   3      -3.141   8.464   3.903  1.00  0.00           H  
+ATOM    216  C2' DG  B   3      -2.261   6.670   3.097  1.00  0.00           C  
+ATOM    217  H2' DG  B   3      -3.189   6.677   2.525  1.00  0.00           H  
+ATOM    218 H2'' DG  B   3      -1.413   6.683   2.414  1.00  0.00           H  
+ATOM    219  O3' DG  B   3      -1.106   8.694   3.577  1.00  0.00           O  
+ATOM    220  P   DT  B   4      -0.997   8.602   2.115  1.00  0.00           P  
+ATOM    221  OP1 DT  B   4      -0.745  10.033   2.397  1.00  0.00           O  
+ATOM    222  OP2 DT  B   4      -2.100   8.279   1.183  1.00  0.00           O  
+ATOM    223  O5' DT  B   4       0.406   8.011   1.625  1.00  0.00           O  
+ATOM    224  C5' DT  B   4       1.440   7.769   2.597  1.00  0.00           C  
+ATOM    225  H5' DT  B   4       1.085   7.050   3.336  1.00  0.00           H  
+ATOM    226 H5'' DT  B   4       1.697   8.704   3.095  1.00  0.00           H  
+ATOM    227  C4' DT  B   4       2.678   7.211   1.913  1.00  0.00           C  
+ATOM    228  H4' DT  B   4       3.547   7.361   2.554  1.00  0.00           H  
+ATOM    229  O4' DT  B   4       2.546   5.761   1.808  1.00  0.00           O  
+ATOM    230  C1' DT  B   4       2.250   5.395   0.468  1.00  0.00           C  
+ATOM    231  H1' DT  B   4       3.034   4.740   0.088  1.00  0.00           H  
+ATOM    232  N1  DT  B   4       1.010   4.499   0.443  1.00  0.00           N  
+ATOM    233  C6  DT  B   4      -0.268   4.990   0.493  1.00  0.00           C  
+ATOM    234  H6  DT  B   4      -0.435   6.056   0.554  1.00  0.00           H  
+ATOM    235  C5  DT  B   4      -1.329   4.176   0.415  1.00  0.00           C  
+ATOM    236  C7  DT  B   4      -2.732   4.704   0.469  1.00  0.00           C  
+ATOM    237  H71 DT  B   4      -2.892   5.397  -0.357  1.00  0.00           H  
+ATOM    238  H72 DT  B   4      -3.436   3.875   0.389  1.00  0.00           H  
+ATOM    239  H73 DT  B   4      -2.889   5.223   1.414  1.00  0.00           H  
+ATOM    240  C4  DT  B   4      -1.157   2.753   0.275  1.00  0.00           C  
+ATOM    241  O4  DT  B   4      -2.068   1.930   0.196  1.00  0.00           O  
+ATOM    242  N3  DT  B   4       0.162   2.347   0.233  1.00  0.00           N  
+ATOM    243  H3  DT  B   4       0.343   1.277   0.128  1.00  0.00           H  
+ATOM    244  C2  DT  B   4       1.273   3.161   0.311  1.00  0.00           C  
+ATOM    245  O2  DT  B   4       2.405   2.707   0.265  1.00  0.00           O  
+ATOM    246  C3' DT  B   4       2.910   7.678   0.474  1.00  0.00           C  
+ATOM    247  H3' DT  B   4       2.501   8.680   0.346  1.00  0.00           H  
+ATOM    248  C2' DT  B   4       2.084   6.682  -0.342  1.00  0.00           C  
+ATOM    249  H2' DT  B   4       1.323   7.218  -0.909  1.00  0.00           H  
+ATOM    250 H2'' DT  B   4       2.737   6.144  -1.030  1.00  0.00           H  
+ATOM    251  O3' DT  B   4       4.245   7.616  -0.005  1.00  0.00           O  
+ATOM    252 HO3' DT  B   4       4.365   7.914  -0.909  1.00  0.00           H  
+CONECT    2    3                                                      
+CONECT    3    2    4    6    5                                       
+CONECT    4    3                                                      
+CONECT    5    3                                                      
+CONECT    6   25    3    7    8                                       
+CONECT    7    6                                                      
+CONECT    8    9    6                                                 
+CONECT    9   27    8   10   11                                       
+CONECT   10    9                                                      
+CONECT   11   24    9   12                                            
+CONECT   12   11   13   14                                            
+CONECT   13   12                                                      
+CONECT   14   12   15                                                 
+CONECT   15   24   14   16                                            
+CONECT   16   15   17   20                                            
+CONECT   17   16   18   19                                            
+CONECT   18   17                                                      
+CONECT   19   17                                                      
+CONECT   20   16   21                                                 
+CONECT   21   20   22   23                                            
+CONECT   22   21                                                      
+CONECT   23   24   21                                                 
+CONECT   24   15   23   11                                            
+CONECT   25    6   26   27   30                                       
+CONECT   26   25                                                      
+CONECT   27    9   25   28   29                                       
+CONECT   28   27                                                      
+CONECT   29   27                                                      
+CONECT   30   25   31                                                 
+CONECT   31   30   33   34   32                                       
+CONECT   32   31                                                      
+CONECT   33   31                                                      
+CONECT   34   31   35                                                 
+CONECT   35   34   36   37   38                                       
+CONECT   36   35                                                      
+CONECT   37   35                                                      
+CONECT   38   35   39   40   55                                       
+CONECT   39   38                                                      
+CONECT   40   38   41                                                 
+CONECT   41   57   40   42   43                                       
+CONECT   42   41                                                      
+CONECT   43   41   44   53                                            
+CONECT   44   43   45   46                                            
+CONECT   45   44                                                      
+CONECT   46   44   47   48                                            
+CONECT   47   46                                                      
+CONECT   48   52   46   49                                            
+CONECT   49   50   48   51                                            
+CONECT   50   49                                                      
+CONECT   51   49                                                      
+CONECT   52   48   53                                                 
+CONECT   53   52   43   54                                            
+CONECT   54   53                                                      
+CONECT   55   57   60   56   38                                       
+CONECT   56   55                                                      
+CONECT   57   41   55   58   59                                       
+CONECT   58   57                                                      
+CONECT   59   57                                                      
+CONECT   60   55   61                                                 
+CONECT   61   62   60   63   64                                       
+CONECT   62   61                                                      
+CONECT   63   61                                                      
+CONECT   64   61   65                                                 
+CONECT   65   64   66   67   68                                       
+CONECT   66   65                                                      
+CONECT   67   65                                                      
+CONECT   68   87   65   69   70                                       
+CONECT   69   68                                                      
+CONECT   70   68   71                                                 
+CONECT   71   73   72   89   70                                       
+CONECT   72   71                                                      
+CONECT   73   71   74   85                                            
+CONECT   74   73   75   76                                            
+CONECT   75   74                                                      
+CONECT   76   74   77   81                                            
+CONECT   77   76   78   79   80                                       
+CONECT   78   77                                                      
+CONECT   79   77                                                      
+CONECT   80   77                                                      
+CONECT   81   76   82   83                                            
+CONECT   82   81                                                      
+CONECT   83   81   84   85                                            
+CONECT   84   83                                                      
+CONECT   85   83   73   86                                            
+CONECT   86   85                                                      
+CONECT   87   88   89   68   92                                       
+CONECT   88   87                                                      
+CONECT   89   87   71   90   91                                       
+CONECT   90   89                                                      
+CONECT   91   89                                                      
+CONECT   92   93   87                                                 
+CONECT   93   92   94   95   96                                       
+CONECT   94   93                                                      
+CONECT   95   93                                                      
+CONECT   96   93   97                                                 
+CONECT   97   96   98   99  100                                       
+CONECT   98   97                                                      
+CONECT   99   97                                                      
+CONECT  100  120   97  101  102                                       
+CONECT  101  100                                                      
+CONECT  102  103  100                                                 
+CONECT  103  102  104  105  122                                       
+CONECT  104  103                                                      
+CONECT  105  119  103  106                                            
+CONECT  106  105  107  108                                            
+CONECT  107  106                                                      
+CONECT  108  106  109                                                 
+CONECT  109  119  110  108                                            
+CONECT  110  111  109  112                                            
+CONECT  111  110                                                      
+CONECT  112  114  110  113                                            
+CONECT  113  112                                                      
+CONECT  114  112  115  118                                            
+CONECT  115  114  116  117                                            
+CONECT  116  115                                                      
+CONECT  117  115                                                      
+CONECT  118  119  114                                                 
+CONECT  119  105  118  109                                            
+CONECT  120  125  100  121  122                                       
+CONECT  121  120                                                      
+CONECT  122  124  103  120  123                                       
+CONECT  123  122                                                      
+CONECT  124  122                                                      
+CONECT  125  120  126                                                 
+CONECT  126  125                                                      
+CONECT  128  129                                                      
+CONECT  129  128  130  131  132                                       
+CONECT  130  129                                                      
+CONECT  131  129                                                      
+CONECT  132  134  129  133  149                                       
+CONECT  133  132                                                      
+CONECT  134  132  135                                                 
+CONECT  135  136  137  134  151                                       
+CONECT  136  135                                                      
+CONECT  137  135  138  147                                            
+CONECT  138  137  139  140                                            
+CONECT  139  138                                                      
+CONECT  140  138  141  142                                            
+CONECT  141  140                                                      
+CONECT  142  140  146  143                                            
+CONECT  143  145  144  142                                            
+CONECT  144  143                                                      
+CONECT  145  143                                                      
+CONECT  146  147  142                                                 
+CONECT  147  148  137  146                                            
+CONECT  148  147                                                      
+CONECT  149  132  154  151  150                                       
+CONECT  150  149                                                      
+CONECT  151  152  153  135  149                                       
+CONECT  152  151                                                      
+CONECT  153  151                                                      
+CONECT  154  149  155                                                 
+CONECT  155  156  157  158  154                                       
+CONECT  156  155                                                      
+CONECT  157  155                                                      
+CONECT  158  155  159                                                 
+CONECT  159  160  161  162  158                                       
+CONECT  160  159                                                      
+CONECT  161  159                                                      
+CONECT  162  181  159  163  164                                       
+CONECT  163  162                                                      
+CONECT  164  165  162                                                 
+CONECT  165  164  166  167  183                                       
+CONECT  166  165                                                      
+CONECT  167  165  168  180                                            
+CONECT  168  167  169  170                                            
+CONECT  169  168                                                      
+CONECT  170  171  168                                                 
+CONECT  171  172  170  180                                            
+CONECT  172  176  171  173                                            
+CONECT  173  174  172  175                                            
+CONECT  174  173                                                      
+CONECT  175  173                                                      
+CONECT  176  172  177                                                 
+CONECT  177  176  178  179                                            
+CONECT  178  177                                                      
+CONECT  179  177  180                                                 
+CONECT  180  179  171  167                                            
+CONECT  181  186  162  183  182                                       
+CONECT  182  181                                                      
+CONECT  183  181  165  184  185                                       
+CONECT  184  183                                                      
+CONECT  185  183                                                      
+CONECT  186  181  187                                                 
+CONECT  187  188  186  190  189                                       
+CONECT  188  187                                                      
+CONECT  189  187                                                      
+CONECT  190  191  187                                                 
+CONECT  191  190  192  194  193                                       
+CONECT  192  191                                                      
+CONECT  193  191                                                      
+CONECT  194  196  195  191  214                                       
+CONECT  195  194                                                      
+CONECT  196  194  197                                                 
+CONECT  197  196  199  198  216                                       
+CONECT  198  197                                                      
+CONECT  199  213  200  197                                            
+CONECT  200  202  201  199                                            
+CONECT  201  200                                                      
+CONECT  202  200  203                                                 
+CONECT  203  213  204  202                                            
+CONECT  204  206  205  203                                            
+CONECT  205  204                                                      
+CONECT  206  208  207  204                                            
+CONECT  207  206                                                      
+CONECT  208  206  212  209                                            
+CONECT  209  211  210  208                                            
+CONECT  210  209                                                      
+CONECT  211  209                                                      
+CONECT  212  213  208                                                 
+CONECT  213  199  212  203                                            
+CONECT  214  194  219  215  216                                       
+CONECT  215  214                                                      
+CONECT  216  218  217  214  197                                       
+CONECT  217  216                                                      
+CONECT  218  216                                                      
+CONECT  219  220  214                                                 
+CONECT  220  221  222  219  223                                       
+CONECT  221  220                                                      
+CONECT  222  220                                                      
+CONECT  223  224  220                                                 
+CONECT  224  226  223  227  225                                       
+CONECT  225  224                                                      
+CONECT  226  224                                                      
+CONECT  227  224  229  228  246                                       
+CONECT  228  227                                                      
+CONECT  229  227  230                                                 
+CONECT  230  231  232  229  248                                       
+CONECT  231  230                                                      
+CONECT  232  244  230  233                                            
+CONECT  233  235  234  232                                            
+CONECT  234  233                                                      
+CONECT  235  233  240  236                                            
+CONECT  236  239  238  235  237                                       
+CONECT  237  236                                                      
+CONECT  238  236                                                      
+CONECT  239  236                                                      
+CONECT  240  235  241  242                                            
+CONECT  241  240                                                      
+CONECT  242  244  243  240                                            
+CONECT  243  242                                                      
+CONECT  244  245  232  242                                            
+CONECT  245  244                                                      
+CONECT  246  247  251  227  248                                       
+CONECT  247  246                                                      
+CONECT  248  249  250  230  246                                       
+CONECT  249  248                                                      
+CONECT  250  248                                                      
+CONECT  251  246  252                                                 
+CONECT  252  251                                                      
+MASTER        0    0    0    0    0    0    0    0  252    0  252    0
+END
diff --git a/moldesign/_tests/data/bipyridine.mol2 b/moldesign/_tests/data/bipyridine.mol2
new file mode 100644
index 0000000..97e0f24
--- /dev/null
+++ b/moldesign/_tests/data/bipyridine.mol2
@@ -0,0 +1,49 @@
+@MOLECULE
+*****
+ 20 21 0 0 0
+SMALL
+GASTEIGER
+
+@ATOM
+      1 N0         -0.7015   -1.2104    0.0598 N.ar    1  UNL1       -0.2534
+      2 C1         -1.4095   -0.0497    0.0357 C.ar    1  UNL1        0.0891
+      3 C2         -0.7311    1.1783    0.0646 C.ar    1  UNL1       -0.0342
+      4 C3          0.6605    1.2269   -0.0027 C.ar    1  UNL1       -0.0583
+      5 C4          1.3724    0.0469   -0.0163 C.ar    1  UNL1       -0.0436
+      6 C5          0.6575   -1.1366    0.0579 C.ar    1  UNL1        0.0283
+      7 C6         -2.9039   -0.1126   -0.1283 C.ar    1  UNL1        0.0891
+      8 N7         -3.5029   -1.3283   -0.2388 N.ar    1  UNL1       -0.2534
+      9 C8         -4.8314   -1.3682   -0.5322 C.ar    1  UNL1        0.0283
+     10 C9         -5.6084   -0.2481   -0.7751 C.ar    1  UNL1       -0.0436
+     11 C10        -5.0146    0.9870   -0.6303 C.ar    1  UNL1       -0.0583
+     12 C11        -3.6706    1.0545   -0.2661 C.ar    1  UNL1       -0.0342
+     13 H12        -1.2549    2.1214    0.1109 H       1  UNL1        0.0639
+     14 H13         1.1641    2.1886   -0.0484 H       1  UNL1        0.0619
+     15 H14         2.4567    0.0509   -0.0673 H       1  UNL1        0.0633
+     16 H15         1.1771   -2.0879    0.1185 H       1  UNL1        0.0830
+     17 H16        -5.2721   -2.3596   -0.5697 H       1  UNL1        0.0830
+     18 H17        -6.6538   -0.3342   -1.0547 H       1  UNL1        0.0633
+     19 H18        -5.5730    1.9036   -0.7995 H       1  UNL1        0.0619
+     20 H19        -3.2478    2.0379   -0.1250 H       1  UNL1        0.0639
+@BOND
+     1     6     5   ar
+     2     6     1   ar
+     3    20    12    1
+     4    11    10   ar
+     5     5     4   ar
+     6     9     8   ar
+     7     3     2   ar
+     8     7     2    1
+     9     8     7   ar
+    10    10     9   ar
+    11     2     1   ar
+    12    12    11   ar
+    13    12     7   ar
+    14    16     6    1
+    15    19    11    1
+    16    14     4    1
+    17    15     5    1
+    18    17     9    1
+    19    18    10    1
+    20     4     3   ar
+    21    13     3    1
diff --git a/moldesign/_tests/data/bipyridine.sdf b/moldesign/_tests/data/bipyridine.sdf
new file mode 100644
index 0000000..a657614
--- /dev/null
+++ b/moldesign/_tests/data/bipyridine.sdf
@@ -0,0 +1,47 @@
+
+ OpenBabel08101621003D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
+   -0.7015   -1.2104    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4095   -0.0497    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7311    1.1783    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6605    1.2269   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3724    0.0469   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6575   -1.1366    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.9039   -0.1126   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.5029   -1.3283   -0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.8314   -1.3682   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.6084   -0.2481   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.0146    0.9870   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.6706    1.0545   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2549    2.1214    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1641    2.1886   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.4567    0.0509   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1771   -2.0879    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.2721   -2.3596   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -6.6538   -0.3342   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.5730    1.9036   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.2478    2.0379   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  2  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  2  0  0  0  0
+  6  1  1  0  0  0  0
+  7  2  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10  9  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 13  3  1  0  0  0  0
+ 14  4  1  0  0  0  0
+ 15  5  1  0  0  0  0
+ 16  6  1  0  0  0  0
+ 17  9  1  0  0  0  0
+ 18 10  1  0  0  0  0
+ 19 11  1  0  0  0  0
+ 20 12  1  0  0  0  0
+M  END
+$$$$
diff --git a/moldesign/_tests/data/bipyridine.xyz b/moldesign/_tests/data/bipyridine.xyz
new file mode 100644
index 0000000..1af7c73
--- /dev/null
+++ b/moldesign/_tests/data/bipyridine.xyz
@@ -0,0 +1,22 @@
+20
+
+N         -0.70146       -1.21041        0.05981
+C         -1.40947       -0.04966        0.03570
+C         -0.73107        1.17826        0.06459
+C          0.66051        1.22692       -0.00267
+C          1.37237        0.04687       -0.01631
+C          0.65746       -1.13662        0.05787
+C         -2.90390       -0.11263       -0.12831
+N         -3.50292       -1.32833       -0.23877
+C         -4.83136       -1.36820       -0.53219
+C         -5.60843       -0.24807       -0.77508
+C         -5.01459        0.98698       -0.63027
+C         -3.67060        1.05453       -0.26612
+H         -1.25489        2.12136        0.11089
+H          1.16407        2.18862       -0.04841
+H          2.45667        0.05087       -0.06733
+H          1.17706       -2.08790        0.11855
+H         -5.27209       -2.35957       -0.56974
+H         -6.65380       -0.33424       -1.05474
+H         -5.57299        1.90361       -0.79947
+H         -3.24778        2.03785       -0.12496
diff --git a/moldesign/_tests/test_data_structures.py b/moldesign/_tests/test_data_structures.py
index f146464..131c037 100644
--- a/moldesign/_tests/test_data_structures.py
+++ b/moldesign/_tests/test_data_structures.py
@@ -184,14 +184,15 @@ def test_h2_hierarchy(h2):
     assert chain == atom1.chain == atom2.chain
     assert res == atom1.residue == atom2.residue
 
+
 def test_h2_array_link(h2):
     atom1, atom2 = h2.atoms
-    atom2.momentum[1] = 3.0 * u.default.momentum
-    h2.positions[0, 1] = 0.1 * u.angstrom
+    atom2.momentum[1] = 3.0*u.default.momentum
+    h2.positions[0, 1] = 0.1*u.angstrom
     assert atom1.index == 0 and atom2.index == 1
-    assert atom1.y == 0.1 * u.angstrom
-    assert h2.momenta[1, 1] == 3.0 * u.default.momentum
-    assert h2.atoms[1].py == 3.0 * u.default.momentum
+    assert atom1.y == 0.1*u.angstrom
+    assert h2.momenta[1, 1] == 3.0*u.default.momentum
+    assert h2.atoms[1].py == 3.0*u.default.momentum
 
 
 def test_copy_breaks_link(h2):
@@ -239,6 +240,7 @@ def test_h2_harmonic_copy_loses_simulation(h2_harmonic_copy, h2_harmonic):
     assert mol.atoms[0].bond_graph[mol.atoms[1]] == 1
     assert mol.atoms[1].bond_graph[mol.atoms[0]] == 1
 
+
 def test_h2_calculation_caching(h2_harmonic):
     h2 = h2_harmonic
     h2.properties = moldesign.molecules.molecule.MolecularProperties(h2)
@@ -255,6 +257,7 @@ def test_h2_calculation_caching(h2_harmonic):
     assert props2.potential_energy == h2.potential_energy == true_energy
     assert h2.calc_potential_energy() == true_energy
 
+
 def test_h2_cache_flush(h2_harmonic):
     h2 = h2_harmonic
     pe = h2.calc_potential_energy()
@@ -263,7 +266,8 @@ def test_h2_cache_flush(h2_harmonic):
     pe2 = h2.calc_potential_energy()
     f2 = h2.forces
     assert pe != pe2
-    assert not np.array_equal(f,f2)
+    assert not np.array_equal(f, f2)
+
 
 def test_h2_not_calculated_yet(h2_harmonic):
     h2_harmonic.calculate()
@@ -273,6 +277,7 @@ def test_h2_not_calculated_yet(h2_harmonic):
     with pytest.raises(moldesign.exceptions.NotCalculatedError):
         h2_harmonic.potential_energy
 
+
 def h2_properties_raises_not_calculated_yet(h2_harmonic):
     h2_harmonic.calculate()
     h2_harmonic.atoms[1].x += 0.3*u.ang
@@ -281,6 +286,7 @@ def h2_properties_raises_not_calculated_yet(h2_harmonic):
     with pytest.raises(moldesign.exceptions.NotCalculatedError):
         h2_harmonic.properties.potential_energy
 
+
 @typedfixture('submolecule')
 def copy_atoms_from_h2_harmonic(h2_harmonic):
     atoms = h2_harmonic.atoms.copy()
@@ -361,6 +367,7 @@ def ligand3aid(ligand_residue_3aid):
     newmol = mdt.Molecule(ligand_residue_3aid)
     return newmol
 
+
 @pytest.fixture
 def random_atoms_from_3aid(pdb3aid):
     atoms = moldesign.molecules.atomcollections.AtomList(random.sample(pdb3aid.atoms, 10))
@@ -387,12 +394,22 @@ def test_ligand3aid(ligand3aid):
     assert len(mol.residues) == 1
 
 
+def test_nucleic_build(nucleic):
+    mol = nucleic
+    assert mol.num_chains == 2
+    assert mol.num_residues == 8
+    assert mol.chains[0] is mol.chains['A']
+    assert mol.chains[1] is mol.chains['B']
+    assert len(mol.chains[0].residues) == len(mol.chains[1].residues) == 4
+
+
+
 ######################################
 # Tests around a piece of DNA
 @typedfixture('molecule', scope='session')
 def nucleic():
-    mol = mdt.interfaces.openmm.amber_to_mol('../notebooks/data/nuc.prmtop',
-                                            '../notebooks/data/nuc.inpcrd')
+    # ACTG.pdb contains a molecule generated using mdt.build_dna('ACTG')
+    mol = mdt.read('data/ACTG.pdb')
     return mol
 
 
diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index e414b27..2c343ae 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -30,8 +30,8 @@
 import moldesign as mdt
 from moldesign.compute.runsremotely import runsremotely
 import moldesign.molecules.atoms
-from moldesign.units import *
 from moldesign.molecules import biounits
+from moldesign import units as u
 
 
 def read_file(filename, name=None, format=None):
@@ -220,7 +220,7 @@ def mol_to_pybel(mdtmol):
     for atom in atommap:
         idx = atommap[atom].GetIdx()
         obatom = obmol.GetAtom(idx)
-        obatom.SetFormalCharge(atom.formal_charge)
+        obatom.SetFormalCharge(int(atom.formal_charge.value_in(u.q_e)))
     return pbmol
 
 
@@ -263,10 +263,10 @@ def pybel_to_mol(pbmol, atom_names=True, **kwargs):
         else:
             atnum = pybatom.atomicnum
         mdtatom = moldesign.molecules.atoms.Atom(atnum=atnum, name=name,
-                                                 formal_charge=pybatom.formalcharge,
+                                                 formal_charge=pybatom.formalcharge * u.q_e,
                                                  pdbname=name, pdbindex=pybatom.OBAtom.GetIdx())
         newatom_map[pybatom.OBAtom.GetIdx()] = mdtatom
-        mdtatom.position = pybatom.coords * angstrom
+        mdtatom.position = pybatom.coords * u.angstrom
         obres = pybatom.OBAtom.GetResidue()
         resname = obres.GetName()
         residx = obres.GetIdx()
diff --git a/moldesign/molecules/atoms.py b/moldesign/molecules/atoms.py
index 0c439df..1fe4a82 100644
--- a/moldesign/molecules/atoms.py
+++ b/moldesign/molecules/atoms.py
@@ -331,7 +331,7 @@ def __init__(self, name=None, atnum=None, mass=None, chain=None, residue=None,
         if mass is None: self.mass = data.ATOMIC_MASSES[self.atnum]
         else: self.mass = mass
 
-        self.formal_charge = formal_charge
+        self.formal_charge = utils.if_not_none(formal_charge, 0.0 * u.q_e)
         self.residue = residue
         self.chain = chain
         self.molecule = None
@@ -402,7 +402,6 @@ def bond_to(self, other, order):
         """
         if self.molecule is other.molecule:
             self.bond_graph[other] = other.bond_graph[self] = order
-            if self.molecule is not None: self.molecule.num_bonds += 1
         else:  # allow unassigned atoms to be bonded to anything for building purposes
             self.bond_graph[other] = order
         return Bond(self, other, order)
@@ -479,6 +478,12 @@ def num_bonds(self):
         return len(self.bond_graph)
     nbonds = num_bonds
 
+    @property
+    def valence(self):
+        """ int: the sum of this atom's bond orders
+        """
+        return sum(v for v in self.bond_graph.itervalues())
+
     @property
     def symbol(self):
         """ str: elemental symbol
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index c3d9037..261fdc2 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -218,7 +218,7 @@ def dynamic_dof(self, val):
     @property
     def num_electrons(self):
         """int: The number of electrons in the system, based on the atomic numbers and self.charge"""
-        return sum(self.atoms.atnum)-self.charge
+        return sum(self.atoms.atnum) - self.charge.value_in(u.q_e)
 
     @property
     def homo(self):
diff --git a/moldesign/viewer/viewer3d.py b/moldesign/viewer/viewer3d.py
index fbf2343..92f4aab 100644
--- a/moldesign/viewer/viewer3d.py
+++ b/moldesign/viewer/viewer3d.py
@@ -39,7 +39,7 @@ class GeometryViewer(MolViz_3DMol, ColorMixin):
     DEFAULT_COLOR_MAP = colormap
     DEFAULT_WIDTH = 625
     DEFAULT_HEIGHT = 400
-    DEF_PADDING = 1.75 * u.angstrom
+    DEF_PADDING = 2.25 * u.angstrom
 
     def __reduce__(self):
         """prevent these from being pickled for now"""

From fb7f75cfc9a5beba9f749fb1dc4af7da5c2c5a48 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 10 Aug 2016 21:48:23 -0700
Subject: [PATCH 08/64] Add i/o tests; fix num_bonds double counting bug

---
 moldesign/_tests/test_data_structures.py |  8 ---
 moldesign/_tests/test_io.py              | 79 ++++++++++++++++++++++++
 moldesign/molecules/molecule.py          |  2 +-
 3 files changed, 80 insertions(+), 9 deletions(-)
 create mode 100644 moldesign/_tests/test_io.py

diff --git a/moldesign/_tests/test_data_structures.py b/moldesign/_tests/test_data_structures.py
index 131c037..60229ff 100644
--- a/moldesign/_tests/test_data_structures.py
+++ b/moldesign/_tests/test_data_structures.py
@@ -529,14 +529,6 @@ def test_pickled_equality(objkey, request):
         assert (y == obj).all()
 
 
-@pytest.mark.parametrize('fixture_name', moldesign_objects)
-def test_markdown_repr(fixture_name, request):
-    """Just tests whether it works, not its content"""
-    obj = request.getfuncargvalue(fixture_name)
-    result = obj._repr_markdown_()
-    assert bool(result)
-
-
 @pytest.mark.parametrize('fixture_key', ['h2_harmonic_atoms',
                                          'ligand_3aid_atoms',
                                          'random_atoms_from_3aid'])
diff --git a/moldesign/_tests/test_io.py b/moldesign/_tests/test_io.py
new file mode 100644
index 0000000..0728f75
--- /dev/null
+++ b/moldesign/_tests/test_io.py
@@ -0,0 +1,79 @@
+import collections
+
+import pytest
+
+import moldesign as mdt
+from moldesign import units as u
+
+
+@pytest.fixture
+def bipyridine_sdf():
+    return mdt.read('data/bipyridine.sdf')
+
+
+@pytest.fixture
+def bipyridine_xyz():
+    return mdt.read('data/bipyridine.xyz')
+
+
+@pytest.fixture
+def bipyridine_mol2():
+    return mdt.read('data/bipyridine.mol2')
+
+
+@pytest.fixture
+def bipyridine_iupac():
+    return mdt.from_name('bipyridine')
+
+
+@pytest.fixture
+def bipyridine_smiles():
+    return mdt.from_smiles('c1ccnc(c1)c2ccccn2')
+
+ATOMDATA = {  # (symbol, valence, mass)
+    1: ('H', 1, 1.008 * u.amu),
+    6: ('C', 4, 12.000 * u.amu),
+    7: ('N', 3, 14.003 * u.amu),
+    8: ('O', 2, 15.995 * u.amu)}
+
+
+@pytest.mark.parametrize('key', 'mol2 xyz sdf iupac smiles'.split())
+def test_read_bipyridine_from_format(key, request):
+    mol = request.getfuncargvalue('bipyridine_'+key)
+
+    atomcounts = collections.Counter(atom.symbol for atom in mol.atoms)
+    assert len(atomcounts) == 3
+    assert atomcounts['C'] == 10
+    assert atomcounts['N'] == 2
+    assert atomcounts['H'] == 8
+
+    assert mol.charge == 0
+    assert abs(mol.mass - 156.069*u.amu) < 0.001 * u.amu
+    for atom in mol.atoms:
+        assert atom.formal_charge == 0.0
+        symb, val, mss = ATOMDATA[atom.atnum]
+        assert atom.symbol == symb
+        assert atom.valence == val
+        assert abs(atom.mass - mss) < 0.001 * u.amu
+
+    assert mol.num_bonds == 21
+    bondorders = collections.Counter(bond.order for bond in mol.bonds)
+    assert bondorders[2] == 6
+    assert bondorders[1] == 15
+    assert len(bondorders) == 2
+
+
+
+
+
+@pytest.fixture
+def dna_pdb():
+    return mdt.read('data/ACTG.pdb')
+
+@pytest.fixture
+def dna_mmcif():
+    return mdt.read('data/ACTG.cif')
+
+@pytest.fixture
+def dna_sequence():
+    return mdt.build_bdna('ACTG')
\ No newline at end of file
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index 261fdc2..61839ea 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -1015,7 +1015,7 @@ def velocities(self, value):
     @property
     def num_bonds(self):
         """int: number of chemical bonds in this molecule"""
-        return sum(atom.nbonds for atom in self.atoms)
+        return sum(atom.nbonds for atom in self.atoms)/2
 
     nbonds = num_bonds
 

From 5bf217b820f21532bb17e7810bc0040cc60fd7fe Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 11 Aug 2016 12:30:10 -0700
Subject: [PATCH 09/64] Fix #61

---
 moldesign/interfaces/biopython_interface.py | 10 ++++------
 moldesign/molecules/biounits.py             |  6 +++++-
 2 files changed, 9 insertions(+), 7 deletions(-)

diff --git a/moldesign/interfaces/biopython_interface.py b/moldesign/interfaces/biopython_interface.py
index 568c90d..5f297d2 100644
--- a/moldesign/interfaces/biopython_interface.py
+++ b/moldesign/interfaces/biopython_interface.py
@@ -99,7 +99,10 @@ def biopy_to_mol(struc):
             newchain.add(newresidue)
 
             for atom in residue.get_atom():
-                newatom = mdt.Atom(element=atom.element,
+                elem = atom.element
+                if len(elem) == 2:
+                    elem = elem[0] + elem[1].lower()
+                newatom = mdt.Atom(element=elem,
                                    name=atom.get_name(),
                                    pdbname=atom.get_name(),
                                    pdbindex=atom.get_serial_number())
@@ -209,8 +212,3 @@ def _read_assembly(lineiter):
 
 
 
-
-
-
-
-
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index 70fe17c..020627e 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -320,7 +320,11 @@ def assign_template_bonds(self):
             bonds_by_name = data.RESIDUE_BONDS[resname]
             self._template_name = resname
         except KeyError:
-            raise ValueError("No bonding template for residue '%s'" % resname)
+            if len(self) == 1:
+                print 'INFO: no bonds assigned to residue %s' % self
+                return
+            else:
+                raise ValueError("No bonding template for residue '%s'" % resname)
 
         # intra-residue bonds
         bond_graph = {atom: {} for atom in self}

From 2b35e39fcb324076dd07b2e54c44bd0f0e1f574b Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 11 Aug 2016 12:34:16 -0700
Subject: [PATCH 10/64] Basic fix for #72.

 - Add `assign_formal_charges` tool - this is a rough routine based on basic valence cases.
 - Add `clean_pdb` tool - convenience routine for assigning hydrogens, bonds, and formal charges to structures from PDB files
---
 moldesign/tools.py | 110 +++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 110 insertions(+)

diff --git a/moldesign/tools.py b/moldesign/tools.py
index cd1437d..bb3acde 100644
--- a/moldesign/tools.py
+++ b/moldesign/tools.py
@@ -15,6 +15,8 @@
 """
 This module contains various utility functions that are exposed to API users
 """
+import moldesign as mdt
+from moldesign import units as u
 
 from moldesign.interfaces.openbabel import add_hydrogen, guess_bond_orders
 from moldesign.interfaces.pdbfixer_interface import mutate, add_water
@@ -26,3 +28,111 @@
            ' assign_forcefield parameterize').split()
 
 
+def exports(o):
+    __all__.append(o.__name__)
+    return o
+
+
+@exports
+def assign_formal_charges(mol, ignore_nonzero=True):
+    """ Assign formal charges to C,N,O,F atoms in this molecule based on valence
+
+    Args:
+        mol (moldesign.Molecule): Molecule to assign formal charges to. The formal charges of its
+           atoms and its total charge will be adjusted in place.
+        ignore_nonzero (bool): If formal charge is already set to a nonzero value, ignore this atom
+
+    Note:
+        This method ONLY applies to C,N, O and F, based on a simple valence model.
+        These results should be manually inspected for consistency.
+
+    Raises:
+        UnhandledValenceError: for cases not handled by the simple valence model
+
+    References:
+        These assignments are illustrated by the formal charge patterns in
+            http://www.chem.ucla.edu/~harding/tutorials/formalcharge.pdf
+    """
+    from moldesign.exceptions import UnhandledValenceError
+
+    # cache these values in case we fail to assign charges
+    totalcharge = mol.charge
+    oldcharges = [atom.formal_charge for atom in mol.atoms]
+
+    def fail():  # reset all charges before raising exception
+        for oldcharge, a in zip(oldcharges, mol.atoms):
+            a.oldcharge = oldcharge
+        mol.charge = totalcharge
+        raise UnhandledValenceError(atom)
+
+    for atom in mol.atoms:
+        if ignore_nonzero and atom.formal_charge != 0: continue
+
+        v = atom.valence
+        newcharge = None
+
+        if atom.atnum == 6:
+            if v == 3:
+                newcharge = -1
+            elif v == 4:
+                newcharge = 0
+            else:
+                fail()
+
+        elif atom.atnum == 7:
+            if v == 2:
+                newcharge = -1
+            elif v == 3:
+                newcharge = 0
+            elif v == 4:
+                newcharge = 1
+            else:
+                fail()
+
+        elif atom.atnum == 8:
+            if v == 1:
+                newcharge = -1
+            elif v == 2:
+                newcharge = 0
+            elif v == 3:
+                newcharge = 1
+            else:
+                fail()
+
+        elif atom.atnum == 9:
+            if v == 1:
+                newcharge = 0
+            elif v == 2:
+                newcharge = 1
+            else:
+                fail()
+
+        if newcharge is not None:
+            mol.charge += newcharge * u.q_e - atom.formal_charge
+            atom.formal_charge = newcharge * u.q_e
+
+@exports
+def clean_pdb(mol):
+    """ Attempt to clean up a molecule from PDB format that may be missing data
+
+    Specifically, this is a convenience function that runs:
+    ``mdt.guess_bond_orders``, ``mdt.add_hydrogen``, and ``mdt.assign_formal_charges``
+
+    Args:
+        mol (moldesign.Molecule): molecule to clean
+
+    Returns:
+        moldesign.Molecule: cleaned version of the molecule
+    """
+    m = mdt.add_hydrogen(mdt.guess_bond_orders(mol))
+    assign_formal_charges(m)
+    return m
+
+
+
+
+
+
+
+
+

From 8b93c1139232bae83e547172e90d75adf0b86980 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 11 Aug 2016 13:38:49 -0700
Subject: [PATCH 11/64] Add 3D residue templates

---
 moldesign/_static_data/residue_templates.json |  1 +
 .../{ => scripts}/generate_residue_bonds.py   |  0
 .../scripts/generate_residue_templates.py     | 26 +++++++++++++++++++
 moldesign/exceptions.py                       |  9 ++++++-
 moldesign/molecules/biounits.py               | 12 ++++-----
 5 files changed, 41 insertions(+), 7 deletions(-)
 create mode 100644 moldesign/_static_data/residue_templates.json
 rename moldesign/_static_data/{ => scripts}/generate_residue_bonds.py (100%)
 create mode 100644 moldesign/_static_data/scripts/generate_residue_templates.py

diff --git a/moldesign/_static_data/residue_templates.json b/moldesign/_static_data/residue_templates.json
new file mode 100644
index 0000000..b5c04aa
--- /dev/null
+++ b/moldesign/_static_data/residue_templates.json
@@ -0,0 +1 @@
+{"ILE": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   ILE B  92     -66.813  -7.120   7.545  1.00  0.00           N  \nATOM      2  CA  ILE B  92     -65.821  -8.056   8.073  1.00  0.00           C  \nATOM      3  C   ILE B  92     -66.404  -9.432   8.417  1.00  0.00           C  \nATOM      4  O   ILE B  92     -65.709 -10.448   8.340  1.00  0.00           O  \nATOM      5  CB  ILE B  92     -65.095  -7.471   9.303  1.00  0.00           C  \nATOM      6  CG1 ILE B  92     -63.886  -8.330   9.675  1.00  0.00           C  \nATOM      7  CG2 ILE B  92     -66.047  -7.344  10.479  1.00  0.00           C  \nATOM      8  CD1 ILE B  92     -62.788  -8.299   8.661  1.00  0.00           C  \nATOM      9  H   ILE B  92     -66.363  -6.229   7.338  1.00  0.00           H  \nATOM     10  H10 ILE B  92     -67.548  -6.977   8.238  1.00  0.00           H  \nATOM     11  H11 ILE B  92     -65.116  -8.202   7.281  1.00  0.00           H  \nATOM     12  H12 ILE B  92     -67.389  -9.509   8.716  1.00  0.00           H  \nATOM     13  H13 ILE B  92     -64.745  -6.492   9.051  1.00  0.00           H  \nATOM     14  H14 ILE B  92     -64.213  -9.343   9.787  1.00  0.00           H  \nATOM     15  H15 ILE B  92     -63.484  -7.927  10.581  1.00  0.00           H  \nATOM     16  H16 ILE B  92     -66.411  -8.313  10.750  1.00  0.00           H  \nATOM     17  H17 ILE B  92     -66.870  -6.717  10.205  1.00  0.00           H  \nATOM     18  H18 ILE B  92     -65.531  -6.912  11.311  1.00  0.00           H  \nATOM     19  H19 ILE B  92     -63.147  -8.695   7.734  1.00  0.00           H  \nATOM     20  H20 ILE B  92     -61.966  -8.890   9.007  1.00  0.00           H  \nATOM     21  H21 ILE B  92     -62.465  -7.289   8.516  1.00  0.00           H  \nCONECT    1    9    2   10                                            \nCONECT    2    1    3    5   11                                       \nCONECT    3    4   12    2                                            \nCONECT    4    3                                                      \nCONECT    5    6   13    7    2                                       \nCONECT    6   15    5    8   14                                       \nCONECT    7   17   16    5   18                                       \nCONECT    8    6   21   20   19                                       \nCONECT    9    1                                                      \nCONECT   10    1                                                      \nCONECT   11    2                                                      \nCONECT   12    3                                                      \nCONECT   13    5                                                      \nCONECT   14    6                                                      \nCONECT   15    6                                                      \nCONECT   16    7                                                      \nCONECT   17    7                                                      \nCONECT   18    7                                                      \nCONECT   19    8                                                      \nCONECT   20    8                                                      \nCONECT   21    8                                                      \nMASTER        0    0    0    0    0    0    0    0   21    0   21    0\nEND\n", "GLN": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   GLN B  72     -75.527 -11.475  17.192  1.00  0.00           N  \nATOM      2  CA  GLN B  72     -76.080 -10.134  17.093  1.00  0.00           C  \nATOM      3  C   GLN B  72     -76.405  -9.695  15.673  1.00  0.00           C  \nATOM      4  O   GLN B  72     -77.351  -8.949  15.473  1.00  0.00           O  \nATOM      5  CB  GLN B  72     -75.167  -9.118  17.774  1.00  0.00           C  \nATOM      6  CG  GLN B  72     -75.174  -9.228  19.281  1.00  0.00           C  \nATOM      7  CD  GLN B  72     -74.183  -8.294  19.926  1.00  0.00           C  \nATOM      8  OE1 GLN B  72     -73.178  -8.732  20.481  1.00  0.00           O  \nATOM      9  NE2 GLN B  72     -74.458  -6.995  19.856  1.00  0.00           N  \nATOM     10  H   GLN B  72     -75.337 -11.693  18.170  1.00  0.00           H  \nATOM     11  H11 GLN B  72     -74.659 -11.525  16.658  1.00  0.00           H  \nATOM     12  H12 GLN B  72     -77.018 -10.173  17.607  1.00  0.00           H  \nATOM     13  H13 GLN B  72     -75.829 -10.026  14.883  1.00  0.00           H  \nATOM     14  H14 GLN B  72     -75.491  -8.135  17.503  1.00  0.00           H  \nATOM     15  H15 GLN B  72     -74.168  -9.317  17.445  1.00  0.00           H  \nATOM     16  H16 GLN B  72     -76.154  -8.991  19.639  1.00  0.00           H  \nATOM     17  H17 GLN B  72     -74.896 -10.229  19.538  1.00  0.00           H  \nATOM     18  H18 GLN B  72     -75.276  -6.689  19.401  1.00  0.00           H  \nATOM     19  H19 GLN B  72     -73.844  -6.339  20.259  1.00  0.00           H  \nCONECT    1   11   10    2                                            \nCONECT    2    5   12    3    1                                       \nCONECT    3    4   13    2                                            \nCONECT    4    3                                                      \nCONECT    5    2   15    6   14                                       \nCONECT    6    5   16    7   17                                       \nCONECT    7    6    9    8                                            \nCONECT    8    7                                                      \nCONECT    9   19    7   18                                            \nCONECT   10    1                                                      \nCONECT   11    1                                                      \nCONECT   12    2                                                      \nCONECT   13    3                                                      \nCONECT   14    5                                                      \nCONECT   15    5                                                      \nCONECT   16    6                                                      \nCONECT   17    6                                                      \nCONECT   18    9                                                      \nCONECT   19    9                                                      \nMASTER        0    0    0    0    0    0    0    0   19    0   19    0\nEND\n", "DG": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  P   DG  B   5      -5.889   6.175   5.509  1.00  0.00           P  \nATOM      2  OP1 DG  B   5      -6.554   7.446   5.873  1.00  0.00           O  \nATOM      3  OP2 DG  B   5      -6.567   5.316   4.513  1.00  0.00           O  \nATOM      4  O5' DG  B   5      -4.411   6.584   5.052  1.00  0.00           O  \nATOM      5  C5' DG  B   5      -3.446   6.950   6.056  1.00  0.00           C  \nATOM      6  H5' DG  B   5      -3.299   6.115   6.741  1.00  0.00           H  \nATOM      7 H5'' DG  B   5      -3.809   7.815   6.612  1.00  0.00           H  \nATOM      8  C4' DG  B   5      -2.120   7.299   5.401  1.00  0.00           C  \nATOM      9  H4' DG  B   5      -1.521   7.898   6.086  1.00  0.00           H  \nATOM     10  O4' DG  B   5      -1.348   6.073   5.217  1.00  0.00           O  \nATOM     11  C1' DG  B   5      -1.355   5.693   3.849  1.00  0.00           C  \nATOM     12  H1' DG  B   5      -0.333   5.670   3.472  1.00  0.00           H  \nATOM     13  N9  DG  B   5      -1.793   4.272   3.766  1.00  0.00           N  \nATOM     14  C8  DG  B   5      -3.071   3.750   3.792  1.00  0.00           C  \nATOM     15  H8  DG  B   5      -3.922   4.409   3.883  1.00  0.00           H  \nATOM     16  N7  DG  B   5      -3.114   2.444   3.700  1.00  0.00           N  \nATOM     17  C5  DG  B   5      -1.779   2.070   3.608  1.00  0.00           C  \nATOM     18  C6  DG  B   5      -1.189   0.785   3.486  1.00  0.00           C  \nATOM     19  O6  DG  B   5      -1.739  -0.314   3.435  1.00  0.00           O  \nATOM     20  N1  DG  B   5       0.207   0.868   3.423  1.00  0.00           N  \nATOM     21  H1  DG  B   5       0.715   0.010   3.338  1.00  0.00           H  \nATOM     22  C2  DG  B   5       0.939   2.037   3.469  1.00  0.00           C  \nATOM     23  N2  DG  B   5       2.270   1.902   3.394  1.00  0.00           N  \nATOM     24  H21 DG  B   5       2.790   1.039   3.320  1.00  0.00           H  \nATOM     25  H22 DG  B   5       2.813   2.752   3.436  1.00  0.00           H  \nATOM     26  N3  DG  B   5       0.384   3.241   3.581  1.00  0.00           N  \nATOM     27  C4  DG  B   5      -0.973   3.178   3.643  1.00  0.00           C  \nATOM     28  C3' DG  B   5      -2.210   7.906   3.999  1.00  0.00           C  \nATOM     29  H3' DG  B   5      -3.141   8.464   3.903  1.00  0.00           H  \nATOM     30  C2' DG  B   5      -2.261   6.670   3.097  1.00  0.00           C  \nATOM     31  H2' DG  B   5      -3.189   6.677   2.525  1.00  0.00           H  \nATOM     32 H2'' DG  B   5      -1.413   6.683   2.414  1.00  0.00           H  \nATOM     33  O3' DG  B   5      -1.106   8.694   3.577  1.00  0.00           O  \nATOM     34  H   DG  B   5      -6.090   5.027   6.247  1.00  0.00           H  \nATOM     35  H35 DG  B   5      -6.660   5.801   3.678  1.00  0.00           H  \nATOM     36  H36 DG  B   5      -1.045   9.488   4.131  1.00  0.00           H  \nCONECT    1    2    3   34    4                                       \nCONECT    2    1                                                      \nCONECT    3   35    1                                                 \nCONECT    4    5    1                                                 \nCONECT    5    8    4    6    7                                       \nCONECT    6    5                                                      \nCONECT    7    5                                                      \nCONECT    8    5   28    9   10                                       \nCONECT    9    8                                                      \nCONECT   10   11    8                                                 \nCONECT   11   10   30   13   12                                       \nCONECT   12   11                                                      \nCONECT   13   11   27   14                                            \nCONECT   14   15   16   13                                            \nCONECT   15   14                                                      \nCONECT   16   17   14                                                 \nCONECT   17   16   18   27                                            \nCONECT   18   19   17   20                                            \nCONECT   19   18                                                      \nCONECT   20   22   18   21                                            \nCONECT   21   20                                                      \nCONECT   22   20   26   23                                            \nCONECT   23   25   24   22                                            \nCONECT   24   23                                                      \nCONECT   25   23                                                      \nCONECT   26   22   27                                                 \nCONECT   27   13   26   17                                            \nCONECT   28    8   30   33   29                                       \nCONECT   29   28                                                      \nCONECT   30   11   28   31   32                                       \nCONECT   31   30                                                      \nCONECT   32   30                                                      \nCONECT   33   36   28                                                 \nCONECT   34    1                                                      \nCONECT   35    3                                                      \nCONECT   36   33                                                      \nMASTER        0    0    0    0    0    0    0    0   36    0   36    0\nEND\n", "DC": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  P   DC  B   3      -7.669  -3.704  12.267  1.00  0.00           P  \nATOM      2  OP1 DC  B   3      -9.083  -3.954  12.625  1.00  0.00           O  \nATOM      3  OP2 DC  B   3      -7.051  -4.611  11.274  1.00  0.00           O  \nATOM      4  O5' DC  B   3      -7.611  -2.172  11.808  1.00  0.00           O  \nATOM      5  C5' DC  B   3      -7.672  -1.140  12.811  1.00  0.00           C  \nATOM      6  H5' DC  B   3      -6.835  -1.251  13.499  1.00  0.00           H  \nATOM      7 H5'' DC  B   3      -8.609  -1.224  13.363  1.00  0.00           H  \nATOM      8  C4' DC  B   3      -7.601   0.228  12.154  1.00  0.00           C  \nATOM      9  H4' DC  B   3      -7.995   0.981  12.837  1.00  0.00           H  \nATOM     10  O4' DC  B   3      -6.199   0.594  11.976  1.00  0.00           O  \nATOM     11  C1' DC  B   3      -5.834   0.470  10.609  1.00  0.00           C  \nATOM     12  H1' DC  B   3      -5.501   1.438  10.232  1.00  0.00           H  \nATOM     13  N1  DC  B   3      -4.610  -0.377  10.531  1.00  0.00           N  \nATOM     14  C6  DC  B   3      -4.692  -1.734  10.574  1.00  0.00           C  \nATOM     15  H6  DC  B   3      -5.655  -2.214  10.665  1.00  0.00           H  \nATOM     16  C5  DC  B   3      -3.574  -2.505  10.503  1.00  0.00           C  \nATOM     17  H5  DC  B   3      -3.658  -3.591  10.538  1.00  0.00           H  \nATOM     18  C4  DC  B   3      -2.323  -1.822  10.383  1.00  0.00           C  \nATOM     19  N4  DC  B   3      -1.198  -2.509  10.309  1.00  0.00           N  \nATOM     20  H41 DC  B   3      -0.336  -1.990  10.225  1.00  0.00           H  \nATOM     21  H42 DC  B   3      -1.215  -3.518  10.337  1.00  0.00           H  \nATOM     22  N3  DC  B   3      -2.253  -0.495  10.342  1.00  0.00           N  \nATOM     23  C2  DC  B   3      -3.383   0.259  10.415  1.00  0.00           C  \nATOM     24  O2  DC  B   3      -3.358   1.498  10.380  1.00  0.00           O  \nATOM     25  C3' DC  B   3      -8.201   0.324  10.749  1.00  0.00           C  \nATOM     26  H3' DC  B   3      -9.015  -0.394  10.652  1.00  0.00           H  \nATOM     27  C2' DC  B   3      -7.036  -0.099   9.853  1.00  0.00           C  \nATOM     28  H2' DC  B   3      -7.319  -0.982   9.280  1.00  0.00           H  \nATOM     29 H2'' DC  B   3      -6.789   0.713   9.170  1.00  0.00           H  \nATOM     30  O3' DC  B   3      -8.617   1.614  10.325  1.00  0.00           O  \nATOM     31  H   DC  B   3      -7.361  -2.862  11.218  1.00  0.00           H  \nATOM     32  H32 DC  B   3      -7.036  -5.514  11.627  1.00  0.00           H  \nATOM     33  H33 DC  B   3      -8.979   1.558   9.427  1.00  0.00           H  \nCONECT    1    3    4   31    2                                       \nCONECT    2    1                                                      \nCONECT    3    1   32                                                 \nCONECT    4    5    1                                                 \nCONECT    5    4    8    7    6                                       \nCONECT    6    5                                                      \nCONECT    7    5                                                      \nCONECT    8   10   25    5    9                                       \nCONECT    9    8                                                      \nCONECT   10    8   11                                                 \nCONECT   11   12   27   13   10                                       \nCONECT   12   11                                                      \nCONECT   13   14   11   23                                            \nCONECT   14   16   13   15                                            \nCONECT   15   14                                                      \nCONECT   16   14   17   18                                            \nCONECT   17   16                                                      \nCONECT   18   19   16   22                                            \nCONECT   19   18   20   21                                            \nCONECT   20   19                                                      \nCONECT   21   19                                                      \nCONECT   22   23   18                                                 \nCONECT   23   24   22   13                                            \nCONECT   24   23                                                      \nCONECT   25   30   27    8   26                                       \nCONECT   26   25                                                      \nCONECT   27   25   11   29   28                                       \nCONECT   28   27                                                      \nCONECT   29   27                                                      \nCONECT   30   25   33                                                 \nCONECT   31    1                                                      \nCONECT   32    3                                                      \nCONECT   33   30                                                      \nMASTER        0    0    0    0    0    0    0    0   33    0   33    0\nEND\n", "DA": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  P   DA  B   4      -8.512   1.732   8.846  1.00  0.00           P  \nATOM      2  OP1 DA  B   4      -9.793   2.421   9.118  1.00  0.00           O  \nATOM      3  OP2 DA  B   4      -8.544   0.583   7.914  1.00  0.00           O  \nATOM      4  O5' DA  B   4      -7.506   2.878   8.362  1.00  0.00           O  \nATOM      5  C5' DA  B   4      -6.959   3.785   9.339  1.00  0.00           C  \nATOM      6  H5' DA  B   4      -6.394   3.221  10.081  1.00  0.00           H  \nATOM      7 H5'' DA  B   4      -7.770   4.322   9.831  1.00  0.00           H  \nATOM      8  C4' DA  B   4      -6.036   4.784   8.661  1.00  0.00           C  \nATOM      9  H4' DA  B   4      -5.910   5.656   9.302  1.00  0.00           H  \nATOM     10  O4' DA  B   4      -4.700   4.203   8.566  1.00  0.00           O  \nATOM     11  C1' DA  B   4      -4.436   3.807   7.228  1.00  0.00           C  \nATOM     12  H1' DA  B   4      -3.565   4.345   6.855  1.00  0.00           H  \nATOM     13  N9  DA  B   4      -3.977   2.358   7.207  1.00  0.00           N  \nATOM     14  C8  DA  B   4      -4.686   1.186   7.243  1.00  0.00           C  \nATOM     15  H8  DA  B   4      -5.765   1.209   7.297  1.00  0.00           H  \nATOM     16  N7  DA  B   4      -3.949   0.120   7.146  1.00  0.00           N  \nATOM     17  C5  DA  B   4      -2.655   0.615   7.036  1.00  0.00           C  \nATOM     18  C6  DA  B   4      -1.411  -0.013   6.902  1.00  0.00           C  \nATOM     19  N6  DA  B   4      -1.256  -1.344   6.853  1.00  0.00           N  \nATOM     20  H61 DA  B   4      -0.333  -1.741   6.755  1.00  0.00           H  \nATOM     21  H62 DA  B   4      -2.063  -1.948   6.913  1.00  0.00           H  \nATOM     22  N1  DA  B   4      -0.328   0.771   6.821  1.00  0.00           N1+\nATOM     23  C2  DA  B   4      -0.488   2.091   6.870  1.00  0.00           C  \nATOM     24  H2  DA  B   4       0.372   2.742   6.806  1.00  0.00           H  \nATOM     25  N3  DA  B   4      -1.599   2.792   6.994  1.00  0.00           N  \nATOM     26  C4  DA  B   4      -2.673   1.978   7.074  1.00  0.00           C  \nATOM     27  C3' DA  B   4      -6.396   5.150   7.219  1.00  0.00           C  \nATOM     28  H3' DA  B   4      -7.475   5.076   7.083  1.00  0.00           H  \nATOM     29  C2' DA  B   4      -5.703   4.053   6.408  1.00  0.00           C  \nATOM     30  H2' DA  B   4      -6.448   3.499   5.836  1.00  0.00           H  \nATOM     31 H2'' DA  B   4      -4.983   4.504   5.726  1.00  0.00           H  \nATOM     32  O3' DA  B   4      -5.914   6.398   6.743  1.00  0.00           O  \nATOM     33  H   DA  B   4      -9.284   1.056   7.923  1.00  0.00           H  \nATOM     34  H34 DA  B   4      -7.699   0.108   7.957  1.00  0.00           H  \nATOM     35  H35 DA  B   4      -1.639   3.775   7.024  1.00  0.00           H  \nATOM     36  H36 DA  B   4      -6.335   7.118   7.238  1.00  0.00           H  \nCONECT    1    2    4    3   33                                       \nCONECT    2    1                                                      \nCONECT    3   34    1                                                 \nCONECT    4    5    1                                                 \nCONECT    5    6    4    7    8                                       \nCONECT    6    5                                                      \nCONECT    7    5                                                      \nCONECT    8    9   10   27    5                                       \nCONECT    9    8                                                      \nCONECT   10    8   11                                                 \nCONECT   11   10   12   13   29                                       \nCONECT   12   11                                                      \nCONECT   13   26   11   14                                            \nCONECT   14   16   13   15                                            \nCONECT   15   14                                                      \nCONECT   16   17   14                                                 \nCONECT   17   16   18   26                                            \nCONECT   18   22   17   19                                            \nCONECT   19   18   21   20                                            \nCONECT   20   19                                                      \nCONECT   21   19                                                      \nCONECT   22   18   23                                                 \nCONECT   23   24   25   22                                            \nCONECT   24   23                                                      \nCONECT   25   35   26   23                                            \nCONECT   26   25   13   17                                            \nCONECT   27   28    8   29   32                                       \nCONECT   28   27                                                      \nCONECT   29   11   27   30   31                                       \nCONECT   30   29                                                      \nCONECT   31   29                                                      \nCONECT   32   36   27                                                 \nCONECT   33    1                                                      \nCONECT   34    3                                                      \nCONECT   35   25                                                      \nCONECT   36   32                                                      \nMASTER        0    0    0    0    0    0    0    0   36    0   36    0\nEND\n", "GLY": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   GLY B  96     -65.752 -12.672   6.506  1.00  0.00           N  \nATOM      2  CA  GLY B  96     -65.330 -13.835   7.265  1.00  0.00           C  \nATOM      3  C   GLY B  96     -65.956 -15.114   6.748  1.00  0.00           C  \nATOM      4  O   GLY B  96     -65.286 -16.137   6.603  1.00  0.00           O  \nATOM      5  H   GLY B  96     -65.308 -11.837   6.888  1.00  0.00           H  \nATOM      6  H6  GLY B  96     -66.766 -12.576   6.567  1.00  0.00           H  \nATOM      7  H7  GLY B  96     -65.615 -13.701   8.288  1.00  0.00           H  \nATOM      8  H8  GLY B  96     -64.269 -13.925   7.165  1.00  0.00           H  \nATOM      9  H9  GLY B  96     -66.961 -15.128   6.513  1.00  0.00           H  \nCONECT    1    2    5    6                                            \nCONECT    2    1    8    3    7                                       \nCONECT    3    9    2    4                                            \nCONECT    4    3                                                      \nCONECT    5    1                                                      \nCONECT    6    1                                                      \nCONECT    7    2                                                      \nCONECT    8    2                                                      \nCONECT    9    3                                                      \nMASTER        0    0    0    0    0    0    0    0    9    0    9    0\nEND\n", "DT": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  P   DT  B   2      -4.249  -7.545  15.635  1.00  0.00           P  \nATOM      2  OP1 DT  B   2      -5.294  -8.554  15.917  1.00  0.00           O  \nATOM      3  OP2 DT  B   2      -3.167  -7.932  14.703  1.00  0.00           O  \nATOM      4  O5' DT  B   2      -5.037  -6.242  15.145  1.00  0.00           O  \nATOM      5  C5' DT  B   2      -5.732  -5.438  16.117  1.00  0.00           C  \nATOM      6  H5' DT  B   2      -5.022  -5.066  16.856  1.00  0.00           H  \nATOM      7 H5'' DT  B   2      -6.489  -6.044  16.615  1.00  0.00           H  \nATOM      8  C4' DT  B   2      -6.405  -4.260  15.433  1.00  0.00           C  \nATOM      9  H4' DT  B   2      -7.196  -3.870  16.074  1.00  0.00           H  \nATOM     10  O4' DT  B   2      -5.446  -3.164  15.328  1.00  0.00           O  \nATOM     11  C1' DT  B   2      -4.991  -3.042  13.988  1.00  0.00           C  \nATOM     12  H1' DT  B   2      -5.240  -2.051  13.608  1.00  0.00           H  \nATOM     13  N1  DT  B   2      -3.462  -3.046  13.963  1.00  0.00           N  \nATOM     14  C6  DT  B   2      -2.717  -4.195  14.013  1.00  0.00           C  \nATOM     15  H6  DT  B   2      -3.208  -5.155  14.074  1.00  0.00           H  \nATOM     16  C5  DT  B   2      -1.379  -4.159  13.935  1.00  0.00           C  \nATOM     17  C7  DT  B   2      -0.555  -5.411  13.989  1.00  0.00           C  \nATOM     18  H71 DT  B   2      -0.833  -6.066  13.163  1.00  0.00           H  \nATOM     19  H72 DT  B   2       0.502  -5.155  13.909  1.00  0.00           H  \nATOM     20  H73 DT  B   2      -0.733  -5.924  14.934  1.00  0.00           H  \nATOM     21  C4  DT  B   2      -0.682  -2.907  13.795  1.00  0.00           C  \nATOM     22  O4  DT  B   2       0.538  -2.777  13.716  1.00  0.00           O  \nATOM     23  N3  DT  B   2      -1.510  -1.804  13.753  1.00  0.00           N  \nATOM     24  H3  DT  B   2      -1.028  -0.832  13.648  1.00  0.00           H  \nATOM     25  C2  DT  B   2      -2.888  -1.809  13.831  1.00  0.00           C  \nATOM     26  O2  DT  B   2      -3.536  -0.776  13.785  1.00  0.00           O  \nATOM     27  C3' DT  B   2      -6.867  -4.501  13.994  1.00  0.00           C  \nATOM     28  H3' DT  B   2      -7.125  -5.552  13.866  1.00  0.00           H  \nATOM     29  C2' DT  B   2      -5.613  -4.181  13.178  1.00  0.00           C  \nATOM     30  H2' DT  B   2      -5.313  -5.062  12.611  1.00  0.00           H  \nATOM     31 H2'' DT  B   2      -5.826  -3.362  12.490  1.00  0.00           H  \nATOM     32  O3' DT  B   2      -7.911  -3.666  13.515  1.00  0.00           O  \nATOM     33  H   DT  B   2      -5.520  -8.055  15.466  1.00  0.00           H  \nATOM     34  H34 DT  B   2      -2.344  -7.488  14.961  1.00  0.00           H  \nATOM     35  H35 DT  B   2      -7.663  -2.736  13.637  1.00  0.00           H  \nCONECT    1    2    4   33    3                                       \nCONECT    2    1                                                      \nCONECT    3   34    1                                                 \nCONECT    4    5    1                                                 \nCONECT    5    6    7    8    4                                       \nCONECT    6    5                                                      \nCONECT    7    5                                                      \nCONECT    8    5    9   10   27                                       \nCONECT    9    8                                                      \nCONECT   10    8   11                                                 \nCONECT   11   10   12   13   29                                       \nCONECT   12   11                                                      \nCONECT   13   25   11   14                                            \nCONECT   14   16   15   13                                            \nCONECT   15   14                                                      \nCONECT   16   14   17   21                                            \nCONECT   17   18   16   20   19                                       \nCONECT   18   17                                                      \nCONECT   19   17                                                      \nCONECT   20   17                                                      \nCONECT   21   22   23   16                                            \nCONECT   22   21                                                      \nCONECT   23   25   21   24                                            \nCONECT   24   23                                                      \nCONECT   25   13   23   26                                            \nCONECT   26   25                                                      \nCONECT   27   28   32    8   29                                       \nCONECT   28   27                                                      \nCONECT   29   30   31   11   27                                       \nCONECT   30   29                                                      \nCONECT   31   29                                                      \nCONECT   32   27   35                                                 \nCONECT   33    1                                                      \nCONECT   34    3                                                      \nCONECT   35   32                                                      \nMASTER        0    0    0    0    0    0    0    0   35    0   35    0\nEND\n", "GLU": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   GLU B  85     -69.608   2.339  12.362  1.00  0.00           N  \nATOM      2  CA  GLU B  85     -69.012   1.134  12.925  1.00  0.00           C  \nATOM      3  C   GLU B  85     -69.847  -0.107  12.644  1.00  0.00           C  \nATOM      4  O   GLU B  85     -69.330  -1.222  12.622  1.00  0.00           O  \nATOM      5  CB  GLU B  85     -68.781   1.305  14.428  1.00  0.00           C  \nATOM      6  CG  GLU B  85     -67.656   2.274  14.770  1.00  0.00           C  \nATOM      7  CD  GLU B  85     -68.067   3.734  14.657  1.00  0.00           C  \nATOM      8  OE1 GLU B  85     -69.228   4.049  14.991  1.00  0.00           O  \nATOM      9  OE2 GLU B  85     -67.232   4.569  14.240  1.00  0.00           O  \nATOM     10  H   GLU B  85     -69.016   3.142  12.574  1.00  0.00           H  \nATOM     11  H11 GLU B  85     -70.533   2.482  12.767  1.00  0.00           H  \nATOM     12  H12 GLU B  85     -68.067   0.990  12.443  1.00  0.00           H  \nATOM     13  H13 GLU B  85     -70.860  -0.011  12.470  1.00  0.00           H  \nATOM     14  H14 GLU B  85     -68.541   0.349  14.844  1.00  0.00           H  \nATOM     15  H15 GLU B  85     -69.681   1.715  14.837  1.00  0.00           H  \nATOM     16  H16 GLU B  85     -67.340   2.087  15.775  1.00  0.00           H  \nATOM     17  H17 GLU B  85     -66.869   2.110  14.063  1.00  0.00           H  \nATOM     18  H18 GLU B  85     -66.370   4.290  14.000  1.00  0.00           H  \nCONECT    1    2   11   10                                            \nCONECT    2   12    1    5    3                                       \nCONECT    3    4   13    2                                            \nCONECT    4    3                                                      \nCONECT    5   14    2    6   15                                       \nCONECT    6    7   16    5   17                                       \nCONECT    7    8    6    9                                            \nCONECT    8    7                                                      \nCONECT    9   18    7                                                 \nCONECT   10    1                                                      \nCONECT   11    1                                                      \nCONECT   12    2                                                      \nCONECT   13    3                                                      \nCONECT   14    5                                                      \nCONECT   15    5                                                      \nCONECT   16    6                                                      \nCONECT   17    6                                                      \nCONECT   18    9                                                      \nMASTER        0    0    0    0    0    0    0    0   18    0   18    0\nEND\n", "CYS": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   CYS B  66     -65.831  -3.341  19.224  1.00  0.00           N  \nATOM      2  CA  CYS B  66     -66.627  -4.442  18.692  1.00  0.00           C  \nATOM      3  C   CYS B  66     -67.251  -5.245  19.828  1.00  0.00           C  \nATOM      4  O   CYS B  66     -66.828  -6.368  20.100  1.00  0.00           O  \nATOM      5  CB  CYS B  66     -65.773  -5.358  17.812  1.00  0.00           C  \nATOM      6  SG  CYS B  66     -66.653  -6.196  16.468  1.00  0.00           S  \nATOM      7  H   CYS B  66     -65.421  -2.814  18.453  1.00  0.00           H  \nATOM      8  H8  CYS B  66     -65.087  -3.713  19.815  1.00  0.00           H  \nATOM      9  H9  CYS B  66     -67.408  -4.025  18.091  1.00  0.00           H  \nATOM     10  H10 CYS B  66     -68.032  -4.845  20.371  1.00  0.00           H  \nATOM     11  H11 CYS B  66     -64.996  -4.765  17.377  1.00  0.00           H  \nATOM     12  H12 CYS B  66     -65.416  -6.134  18.457  1.00  0.00           H  \nATOM     13  H13 CYS B  66     -67.140  -5.270  15.599  1.00  0.00           H  \nCONECT    1    8    7    2                                            \nCONECT    2    9    5    3    1                                       \nCONECT    3   10    4    2                                            \nCONECT    4    3                                                      \nCONECT    5    6   12   11    2                                       \nCONECT    6   13    5                                                 \nCONECT    7    1                                                      \nCONECT    8    1                                                      \nCONECT    9    2                                                      \nCONECT   10    3                                                      \nCONECT   11    5                                                      \nCONECT   12    5                                                      \nCONECT   13    6                                                      \nMASTER        0    0    0    0    0    0    0    0   13    0   13    0\nEND\n", "HIS": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   HIS B  90     -70.685  -5.477   9.408  1.00  0.00           N  \nATOM      2  CA  HIS B  90     -71.321  -6.180   8.296  1.00  0.00           C  \nATOM      3  C   HIS B  90     -70.311  -6.707   7.283  1.00  0.00           C  \nATOM      4  O   HIS B  90     -70.386  -7.867   6.866  1.00  0.00           O  \nATOM      5  CB  HIS B  90     -72.320  -5.274   7.581  1.00  0.00           C  \nATOM      6  CG  HIS B  90     -73.602  -5.077   8.327  1.00  0.00           C  \nATOM      7  ND1 HIS B  90     -73.763  -4.090   9.276  1.00  0.00           N  \nATOM      8  CD2 HIS B  90     -74.780  -5.736   8.262  1.00  0.00           C  \nATOM      9  CE1 HIS B  90     -74.988  -4.154   9.764  1.00  0.00           C  \nATOM     10  NE2 HIS B  90     -75.626  -5.142   9.168  1.00  0.00           N  \nATOM     11  H   HIS B  90     -70.023  -6.100   9.870  1.00  0.00           H  \nATOM     12  H12 HIS B  90     -71.397  -5.182  10.076  1.00  0.00           H  \nATOM     13  H13 HIS B  90     -71.831  -7.018   8.724  1.00  0.00           H  \nATOM     14  H14 HIS B  90     -69.558  -6.089   6.943  1.00  0.00           H  \nATOM     15  H15 HIS B  90     -71.864  -4.317   7.437  1.00  0.00           H  \nATOM     16  H16 HIS B  90     -72.569  -5.754   6.658  1.00  0.00           H  \nATOM     17  H17 HIS B  90     -75.003  -6.535   7.648  1.00  0.00           H  \nATOM     18  H18 HIS B  90     -75.380  -3.535  10.490  1.00  0.00           H  \nATOM     19  H19 HIS B  90     -76.557  -5.411   9.343  1.00  0.00           H  \nCONECT    1    2   11   12                                            \nCONECT    2   13    5    1    3                                       \nCONECT    3   14    4    2                                            \nCONECT    4    3                                                      \nCONECT    5    2   16    6   15                                       \nCONECT    6    7    5    8                                            \nCONECT    7    6    9                                                 \nCONECT    8   17    6   10                                            \nCONECT    9   18    7   10                                            \nCONECT   10   19    8    9                                            \nCONECT   11    1                                                      \nCONECT   12    1                                                      \nCONECT   13    2                                                      \nCONECT   14    3                                                      \nCONECT   15    5                                                      \nCONECT   16    5                                                      \nCONECT   17    8                                                      \nCONECT   18    9                                                      \nCONECT   19   10                                                      \nMASTER        0    0    0    0    0    0    0    0   19    0   19    0\nEND\n", "SER": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   SER B  94     -69.234 -10.629   6.814  1.00  0.00           N  \nATOM      2  CA  SER B  94     -69.535 -11.155   5.487  1.00  0.00           C  \nATOM      3  C   SER B  94     -68.243 -11.664   4.872  1.00  0.00           C  \nATOM      4  O   SER B  94     -68.197 -12.752   4.298  1.00  0.00           O  \nATOM      5  CB  SER B  94     -70.149 -10.079   4.594  1.00  0.00           C  \nATOM      6  OG  SER B  94     -70.318 -10.558   3.272  1.00  0.00           O  \nATOM      7  H   SER B  94     -70.091 -10.282   7.244  1.00  0.00           H  \nATOM      8  H8  SER B  94     -68.561  -9.867   6.733  1.00  0.00           H  \nATOM      9  H9  SER B  94     -70.247 -11.949   5.574  1.00  0.00           H  \nATOM     10  H10 SER B  94     -67.389 -11.088   4.936  1.00  0.00           H  \nATOM     11  H11 SER B  94     -71.102  -9.797   4.989  1.00  0.00           H  \nATOM     12  H12 SER B  94     -69.491  -9.236   4.571  1.00  0.00           H  \nATOM     13  H13 SER B  94     -70.914 -11.324   3.279  1.00  0.00           H  \nCONECT    1    2    8    7                                            \nCONECT    2    1    9    5    3                                       \nCONECT    3    4   10    2                                            \nCONECT    4    3                                                      \nCONECT    5    6    2   11   12                                       \nCONECT    6   13    5                                                 \nCONECT    7    1                                                      \nCONECT    8    1                                                      \nCONECT    9    2                                                      \nCONECT   10    3                                                      \nCONECT   11    5                                                      \nCONECT   12    5                                                      \nCONECT   13    6                                                      \nMASTER        0    0    0    0    0    0    0    0   13    0   13    0\nEND\n", "LYS": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   LYS B  56     -62.900  -7.407  16.360  1.00  0.00           N  \nATOM      2  CA  LYS B  56     -62.435  -7.205  17.724  1.00  0.00           C  \nATOM      3  C   LYS B  56     -60.952  -6.850  17.742  1.00  0.00           C  \nATOM      4  O   LYS B  56     -60.521  -6.029  18.549  1.00  0.00           O  \nATOM      5  CB  LYS B  56     -62.692  -8.451  18.575  1.00  0.00           C  \nATOM      6  CG  LYS B  56     -64.159  -8.700  18.904  1.00  0.00           C  \nATOM      7  CD  LYS B  56     -64.344  -9.991  19.700  1.00  0.00           C  \nATOM      8  CE  LYS B  56     -65.819 -10.293  19.970  1.00  0.00           C  \nATOM      9  NZ  LYS B  56     -66.502  -9.261  20.806  1.00  0.00           N  \nATOM     10  H   LYS B  56     -63.892  -7.643  16.371  1.00  0.00           H  \nATOM     11  H11 LYS B  56     -62.374  -8.168  15.931  1.00  0.00           H  \nATOM     12  H12 LYS B  56     -62.985  -6.388  18.143  1.00  0.00           H  \nATOM     13  H13 LYS B  56     -60.308  -7.301  17.074  1.00  0.00           H  \nATOM     14  H14 LYS B  56     -62.157  -8.343  19.495  1.00  0.00           H  \nATOM     15  H15 LYS B  56     -62.364  -9.288  17.995  1.00  0.00           H  \nATOM     16  H16 LYS B  56     -64.530  -7.879  19.482  1.00  0.00           H  \nATOM     17  H17 LYS B  56     -64.698  -8.793  17.984  1.00  0.00           H  \nATOM     18  H18 LYS B  56     -63.834  -9.896  20.636  1.00  0.00           H  \nATOM     19  H19 LYS B  56     -63.943 -10.796  19.120  1.00  0.00           H  \nATOM     20  H20 LYS B  56     -65.884 -11.234  20.476  1.00  0.00           H  \nATOM     21  H21 LYS B  56     -66.314 -10.303  19.021  1.00  0.00           H  \nATOM     22  H22 LYS B  56     -66.059  -9.219  21.724  1.00  0.00           H  \nATOM     23  H23 LYS B  56     -67.486  -9.508  20.915  1.00  0.00           H  \nCONECT    1   10   11    2                                            \nCONECT    2    3   12    5    1                                       \nCONECT    3    2    4   13                                            \nCONECT    4    3                                                      \nCONECT    5   14   15    6    2                                       \nCONECT    6   16    7    5   17                                       \nCONECT    7    8    6   19   18                                       \nCONECT    8    9    7   20   21                                       \nCONECT    9    8   23   22                                            \nCONECT   10    1                                                      \nCONECT   11    1                                                      \nCONECT   12    2                                                      \nCONECT   13    3                                                      \nCONECT   14    5                                                      \nCONECT   15    5                                                      \nCONECT   16    6                                                      \nCONECT   17    6                                                      \nCONECT   18    7                                                      \nCONECT   19    7                                                      \nCONECT   20    8                                                      \nCONECT   21    8                                                      \nCONECT   22    9                                                      \nCONECT   23    9                                                      \nMASTER        0    0    0    0    0    0    0    0   23    0   23    0\nEND\n", "PRO": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   PRO B  67     -68.249  -4.660  20.513  1.00  0.00           N  \nATOM      2  CA  PRO B  67     -69.014  -5.385  21.528  1.00  0.00           C  \nATOM      3  C   PRO B  67     -70.070  -6.235  20.843  1.00  0.00           C  \nATOM      4  O   PRO B  67     -71.252  -6.158  21.171  1.00  0.00           O  \nATOM      5  CB  PRO B  67     -69.692  -4.260  22.301  1.00  0.00           C  \nATOM      6  CG  PRO B  67     -69.915  -3.215  21.273  1.00  0.00           C  \nATOM      7  CD  PRO B  67     -68.705  -3.265  20.384  1.00  0.00           C  \nATOM      8  H   PRO B  67     -68.362  -5.130  19.615  1.00  0.00           H  \nATOM      9  H9  PRO B  67     -68.421  -6.032  22.140  1.00  0.00           H  \nATOM     10  H10 PRO B  67     -69.791  -6.886  20.092  1.00  0.00           H  \nATOM     11  H11 PRO B  67     -69.058  -3.898  23.083  1.00  0.00           H  \nATOM     12  H12 PRO B  67     -70.597  -4.571  22.780  1.00  0.00           H  \nATOM     13  H13 PRO B  67     -70.801  -3.425  20.711  1.00  0.00           H  \nATOM     14  H14 PRO B  67     -70.047  -2.248  21.711  1.00  0.00           H  \nATOM     15  H15 PRO B  67     -68.964  -3.038  19.371  1.00  0.00           H  \nATOM     16  H16 PRO B  67     -67.955  -2.552  20.656  1.00  0.00           H  \nCONECT    1    7    2    8                                            \nCONECT    2    3    9    5    1                                       \nCONECT    3    4    2   10                                            \nCONECT    4    3                                                      \nCONECT    5   11    2   12    6                                       \nCONECT    6   14    7   13    5                                       \nCONECT    7   15    1    6   16                                       \nCONECT    8    1                                                      \nCONECT    9    2                                                      \nCONECT   10    3                                                      \nCONECT   11    5                                                      \nCONECT   12    5                                                      \nCONECT   13    6                                                      \nCONECT   14    6                                                      \nCONECT   15    7                                                      \nCONECT   16    7                                                      \nMASTER        0    0    0    0    0    0    0    0   16    0   16    0\nEND\n", "ASN": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   ASN B  77     -79.700  -6.939  17.196  1.00  0.00           N  \nATOM      2  CA  ASN B  77     -79.635  -6.262  18.478  1.00  0.00           C  \nATOM      3  C   ASN B  77     -78.192  -5.881  18.779  1.00  0.00           C  \nATOM      4  O   ASN B  77     -77.281  -6.696  18.635  1.00  0.00           O  \nATOM      5  CB  ASN B  77     -80.206  -7.144  19.587  1.00  0.00           C  \nATOM      6  CG  ASN B  77     -80.649  -6.342  20.796  1.00  0.00           C  \nATOM      7  OD1 ASN B  77     -80.062  -5.308  21.120  1.00  0.00           O  \nATOM      8  ND2 ASN B  77     -81.696  -6.812  21.466  1.00  0.00           N  \nATOM      9  H   ASN B  77     -80.667  -7.194  16.995  1.00  0.00           H  \nATOM     10  H10 ASN B  77     -79.126  -7.781  17.227  1.00  0.00           H  \nATOM     11  H11 ASN B  77     -80.228  -5.373  18.433  1.00  0.00           H  \nATOM     12  H12 ASN B  77     -77.975  -4.927  19.108  1.00  0.00           H  \nATOM     13  H13 ASN B  77     -79.453  -7.840  19.894  1.00  0.00           H  \nATOM     14  H14 ASN B  77     -81.067  -7.644  19.195  1.00  0.00           H  \nATOM     15  H15 ASN B  77     -82.028  -6.333  22.259  1.00  0.00           H  \nATOM     16  H16 ASN B  77     -82.140  -7.639  21.169  1.00  0.00           H  \nCONECT    1    2   10    9                                            \nCONECT    2   11    3    1    5                                       \nCONECT    3    2   12    4                                            \nCONECT    4    3                                                      \nCONECT    5    6   14   13    2                                       \nCONECT    6    7    5    8                                            \nCONECT    7    6                                                      \nCONECT    8   15    6   16                                            \nCONECT    9    1                                                      \nCONECT   10    1                                                      \nCONECT   11    2                                                      \nCONECT   12    3                                                      \nCONECT   13    5                                                      \nCONECT   14    5                                                      \nCONECT   15    8                                                      \nCONECT   16    8                                                      \nMASTER        0    0    0    0    0    0    0    0   16    0   16    0\nEND\n", "VAL": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   VAL B  97     -67.253 -15.051   6.473  1.00  0.00           N  \nATOM      2  CA  VAL B  97     -67.992 -16.197   5.968  1.00  0.00           C  \nATOM      3  C   VAL B  97     -67.420 -16.633   4.627  1.00  0.00           C  \nATOM      4  O   VAL B  97     -67.132 -17.813   4.420  1.00  0.00           O  \nATOM      5  CB  VAL B  97     -69.496 -15.872   5.828  1.00  0.00           C  \nATOM      6  CG1 VAL B  97     -70.243 -17.021   5.170  1.00  0.00           C  \nATOM      7  CG2 VAL B  97     -70.090 -15.562   7.187  1.00  0.00           C  \nATOM      8  H   VAL B  97     -67.642 -14.765   7.371  1.00  0.00           H  \nATOM      9  H9  VAL B  97     -67.326 -14.280   5.809  1.00  0.00           H  \nATOM     10  H10 VAL B  97     -67.892 -16.998   6.671  1.00  0.00           H  \nATOM     11  H11 VAL B  97     -67.272 -15.933   3.883  1.00  0.00           H  \nATOM     12  H12 VAL B  97     -69.598 -15.011   5.201  1.00  0.00           H  \nATOM     13  H13 VAL B  97     -70.157 -17.897   5.778  1.00  0.00           H  \nATOM     14  H14 VAL B  97     -69.822 -17.214   4.205  1.00  0.00           H  \nATOM     15  H15 VAL B  97     -71.275 -16.761   5.063  1.00  0.00           H  \nATOM     16  H16 VAL B  97     -69.993 -16.418   7.822  1.00  0.00           H  \nATOM     17  H17 VAL B  97     -71.125 -15.316   7.076  1.00  0.00           H  \nATOM     18  H18 VAL B  97     -69.571 -14.734   7.623  1.00  0.00           H  \nCONECT    1    2    9    8                                            \nCONECT    2    5    1   10    3                                       \nCONECT    3    4   11    2                                            \nCONECT    4    3                                                      \nCONECT    5    6    2    7   12                                       \nCONECT    6   15    5   14   13                                       \nCONECT    7   18   16    5   17                                       \nCONECT    8    1                                                      \nCONECT    9    1                                                      \nCONECT   10    2                                                      \nCONECT   11    3                                                      \nCONECT   12    5                                                      \nCONECT   13    6                                                      \nCONECT   14    6                                                      \nCONECT   15    6                                                      \nCONECT   16    7                                                      \nCONECT   17    7                                                      \nCONECT   18    7                                                      \nMASTER        0    0    0    0    0    0    0    0   18    0   18    0\nEND\n", "THR": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   THR B  86     -71.139   0.090  12.422  1.00  0.00           N  \nATOM      2  CA  THR B  86     -72.021  -1.015  12.082  1.00  0.00           C  \nATOM      3  C   THR B  86     -71.720  -1.488  10.663  1.00  0.00           C  \nATOM      4  O   THR B  86     -71.880  -2.666  10.340  1.00  0.00           O  \nATOM      5  CB  THR B  86     -73.493  -0.608  12.204  1.00  0.00           C  \nATOM      6  OG1 THR B  86     -73.720  -0.040  13.499  1.00  0.00           O  \nATOM      7  CG2 THR B  86     -74.393  -1.807  12.039  1.00  0.00           C  \nATOM      8  H   THR B  86     -70.168  -0.210  12.332  1.00  0.00           H  \nATOM      9  H9  THR B  86     -71.316   0.384  13.383  1.00  0.00           H  \nATOM     10  H10 THR B  86     -71.846  -1.815  12.771  1.00  0.00           H  \nATOM     11  H11 THR B  86     -71.377  -0.811   9.963  1.00  0.00           H  \nATOM     12  H12 THR B  86     -73.714   0.104  11.437  1.00  0.00           H  \nATOM     13  H13 THR B  86     -73.515  -0.698  14.181  1.00  0.00           H  \nATOM     14  H14 THR B  86     -74.177  -2.523  12.804  1.00  0.00           H  \nATOM     15  H15 THR B  86     -74.226  -2.249  11.079  1.00  0.00           H  \nATOM     16  H16 THR B  86     -75.415  -1.499  12.117  1.00  0.00           H  \nCONECT    1    2    8    9                                            \nCONECT    2   10    1    5    3                                       \nCONECT    3    4   11    2                                            \nCONECT    4    3                                                      \nCONECT    5    7    2   12    6                                       \nCONECT    6   13    5                                                 \nCONECT    7    5   16   15   14                                       \nCONECT    8    1                                                      \nCONECT    9    1                                                      \nCONECT   10    2                                                      \nCONECT   11    3                                                      \nCONECT   12    5                                                      \nCONECT   13    6                                                      \nCONECT   14    7                                                      \nCONECT   15    7                                                      \nCONECT   16    7                                                      \nMASTER        0    0    0    0    0    0    0    0   16    0   16    0\nEND\n", "ASP": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   ASP B 297     -59.479  10.941  28.834  1.00  0.00           N  \nATOM      2  CA  ASP B 297     -60.327  11.754  27.959  1.00  0.00           C  \nATOM      3  C   ASP B 297     -61.803  11.421  28.137  1.00  0.00           C  \nATOM      4  O   ASP B 297     -62.676  12.136  27.648  1.00  0.00           O  \nATOM      5  CB  ASP B 297     -59.938  11.562  26.492  1.00  0.00           C  \nATOM      6  CG  ASP B 297     -58.646  12.260  26.136  1.00  0.00           C  \nATOM      7  OD1 ASP B 297     -58.252  12.213  24.949  1.00  0.00           O  \nATOM      8  OD2 ASP B 297     -58.032  12.863  27.042  1.00  0.00           O  \nATOM      9  H   ASP B 297     -58.501  11.191  28.688  1.00  0.00           H  \nATOM     10  H10 ASP B 297     -59.614   9.954  28.616  1.00  0.00           H  \nATOM     11  H11 ASP B 297     -60.173  12.776  28.237  1.00  0.00           H  \nATOM     12  H12 ASP B 297     -62.074  10.583  28.676  1.00  0.00           H  \nATOM     13  H13 ASP B 297     -60.720  11.954  25.876  1.00  0.00           H  \nATOM     14  H14 ASP B 297     -59.795  10.514  26.330  1.00  0.00           H  \nATOM     15  H15 ASP B 297     -58.371  12.867  27.915  1.00  0.00           H  \nCONECT    1    2   10    9                                            \nCONECT    2    1    5   11    3                                       \nCONECT    3   12    2    4                                            \nCONECT    4    3                                                      \nCONECT    5    6    2   14   13                                       \nCONECT    6    5    7    8                                            \nCONECT    7    6                                                      \nCONECT    8    6   15                                                 \nCONECT    9    1                                                      \nCONECT   10    1                                                      \nCONECT   11    2                                                      \nCONECT   12    3                                                      \nCONECT   13    5                                                      \nCONECT   14    5                                                      \nCONECT   15    8                                                      \nMASTER        0    0    0    0    0    0    0    0   15    0   15    0\nEND\n", "TRP": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   TRP B  64     -65.076   2.218  20.952  1.00  0.00           N  \nATOM      2  CA  TRP B  64     -65.913   1.126  20.481  1.00  0.00           C  \nATOM      3  C   TRP B  64     -64.976  -0.036  20.159  1.00  0.00           C  \nATOM      4  O   TRP B  64     -64.055   0.108  19.357  1.00  0.00           O  \nATOM      5  CB  TRP B  64     -66.696   1.558  19.239  1.00  0.00           C  \nATOM      6  CG  TRP B  64     -67.632   0.513  18.706  1.00  0.00           C  \nATOM      7  CD1 TRP B  64     -68.906   0.264  19.124  1.00  0.00           C  \nATOM      8  CD2 TRP B  64     -67.370  -0.418  17.645  1.00  0.00           C  \nATOM      9  NE1 TRP B  64     -69.451  -0.766  18.396  1.00  0.00           N  \nATOM     10  CE2 TRP B  64     -68.526  -1.202  17.483  1.00  0.00           C  \nATOM     11  CE3 TRP B  64     -66.266  -0.666  16.822  1.00  0.00           C  \nATOM     12  CZ2 TRP B  64     -68.611  -2.214  16.536  1.00  0.00           C  \nATOM     13  CZ3 TRP B  64     -66.353  -1.671  15.886  1.00  0.00           C  \nATOM     14  CH2 TRP B  64     -67.515  -2.432  15.749  1.00  0.00           C  \nATOM     15  H   TRP B  64     -64.560   1.918  21.779  1.00  0.00           H  \nATOM     16  H16 TRP B  64     -65.662   3.018  21.189  1.00  0.00           H  \nATOM     17  H17 TRP B  64     -66.630   0.838  21.221  1.00  0.00           H  \nATOM     18  H18 TRP B  64     -65.117  -0.949  20.618  1.00  0.00           H  \nATOM     19  H19 TRP B  64     -65.995   1.804  18.469  1.00  0.00           H  \nATOM     20  H20 TRP B  64     -67.301   2.391  19.532  1.00  0.00           H  \nATOM     21  H21 TRP B  64     -69.391   0.775  19.878  1.00  0.00           H  \nATOM     22  H22 TRP B  64     -70.358  -1.131  18.511  1.00  0.00           H  \nATOM     23  H23 TRP B  64     -65.404  -0.107  16.915  1.00  0.00           H  \nATOM     24  H24 TRP B  64     -69.468  -2.779  16.431  1.00  0.00           H  \nATOM     25  H25 TRP B  64     -65.545  -1.865  15.275  1.00  0.00           H  \nATOM     26  H26 TRP B  64     -67.547  -3.177  15.036  1.00  0.00           H  \nCONECT    1    2   15   16                                            \nCONECT    2   17    5    1    3                                       \nCONECT    3    2    4   18                                            \nCONECT    4    3                                                      \nCONECT    5    2    6   19   20                                       \nCONECT    6    5    8    7                                            \nCONECT    7    6   21    9                                            \nCONECT    8   11    6   10                                            \nCONECT    9   10    7   22                                            \nCONECT   10    8    9   12                                            \nCONECT   11   23    8   13                                            \nCONECT   12   24   14   10                                            \nCONECT   13   14   11   25                                            \nCONECT   14   26   12   13                                            \nCONECT   15    1                                                      \nCONECT   16    1                                                      \nCONECT   17    2                                                      \nCONECT   18    3                                                      \nCONECT   19    5                                                      \nCONECT   20    5                                                      \nCONECT   21    7                                                      \nCONECT   22    9                                                      \nCONECT   23   11                                                      \nCONECT   24   12                                                      \nCONECT   25   13                                                      \nCONECT   26   14                                                      \nMASTER        0    0    0    0    0    0    0    0   26    0   26    0\nEND\n", "PHE": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   PHE B  88     -68.683  -1.575   9.290  1.00  0.00           N  \nATOM      2  CA  PHE B  88     -67.517  -2.436   9.379  1.00  0.00           C  \nATOM      3  C   PHE B  88     -67.897  -3.839   9.834  1.00  0.00           C  \nATOM      4  O   PHE B  88     -67.418  -4.822   9.277  1.00  0.00           O  \nATOM      5  CB  PHE B  88     -66.457  -1.843  10.306  1.00  0.00           C  \nATOM      6  CG  PHE B  88     -65.209  -2.664  10.379  1.00  0.00           C  \nATOM      7  CD1 PHE B  88     -64.271  -2.611   9.363  1.00  0.00           C  \nATOM      8  CD2 PHE B  88     -64.982  -3.508  11.452  1.00  0.00           C  \nATOM      9  CE1 PHE B  88     -63.130  -3.376   9.420  1.00  0.00           C  \nATOM     10  CE2 PHE B  88     -63.843  -4.273  11.515  1.00  0.00           C  \nATOM     11  CZ  PHE B  88     -62.915  -4.208  10.496  1.00  0.00           C  \nATOM     12  H   PHE B  88     -68.396  -0.645   8.984  1.00  0.00           H  \nATOM     13  H13 PHE B  88     -69.128  -1.509  10.206  1.00  0.00           H  \nATOM     14  H14 PHE B  88     -67.099  -2.506   8.396  1.00  0.00           H  \nATOM     15  H15 PHE B  88     -68.561  -3.964  10.615  1.00  0.00           H  \nATOM     16  H16 PHE B  88     -66.201  -0.867   9.949  1.00  0.00           H  \nATOM     17  H17 PHE B  88     -66.876  -1.815  11.290  1.00  0.00           H  \nATOM     18  H18 PHE B  88     -64.430  -1.991   8.554  1.00  0.00           H  \nATOM     19  H19 PHE B  88     -65.676  -3.563  12.213  1.00  0.00           H  \nATOM     20  H20 PHE B  88     -62.436  -3.327   8.658  1.00  0.00           H  \nATOM     21  H21 PHE B  88     -63.682  -4.895  12.323  1.00  0.00           H  \nATOM     22  H22 PHE B  88     -62.059  -4.783  10.540  1.00  0.00           H  \nCONECT    1   13   12    2                                            \nCONECT    2   14    3    1    5                                       \nCONECT    3    4    2   15                                            \nCONECT    4    3                                                      \nCONECT    5    6   16   17    2                                       \nCONECT    6    5    8    7                                            \nCONECT    7    9    6   18                                            \nCONECT    8    6   10   19                                            \nCONECT    9   20    7   11                                            \nCONECT   10    8   21   11                                            \nCONECT   11   22   10    9                                            \nCONECT   12    1                                                      \nCONECT   13    1                                                      \nCONECT   14    2                                                      \nCONECT   15    3                                                      \nCONECT   16    5                                                      \nCONECT   17    5                                                      \nCONECT   18    7                                                      \nCONECT   19    8                                                      \nCONECT   20    9                                                      \nCONECT   21   10                                                      \nCONECT   22   11                                                      \nMASTER        0    0    0    0    0    0    0    0   22    0   22    0\nEND\n", "ALA": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   ALA B  95     -67.191 -10.867   5.017  1.00  0.00           N  \nATOM      2  CA  ALA B  95     -65.862 -11.236   4.552  1.00  0.00           C  \nATOM      3  C   ALA B  95     -65.371 -12.495   5.246  1.00  0.00           C  \nATOM      4  O   ALA B  95     -64.658 -13.290   4.653  1.00  0.00           O  \nATOM      5  CB  ALA B  95     -64.882 -10.094   4.785  1.00  0.00           C  \nATOM      6  H   ALA B  95     -67.835 -11.641   4.854  1.00  0.00           H  \nATOM      7  H7  ALA B  95     -67.513 -10.044   4.508  1.00  0.00           H  \nATOM      8  H8  ALA B  95     -65.923 -11.433   3.502  1.00  0.00           H  \nATOM      9  H9  ALA B  95     -65.642 -12.680   6.225  1.00  0.00           H  \nATOM     10  H10 ALA B  95     -64.815  -9.890   5.833  1.00  0.00           H  \nATOM     11  H11 ALA B  95     -65.225  -9.220   4.272  1.00  0.00           H  \nATOM     12  H12 ALA B  95     -63.917 -10.370   4.413  1.00  0.00           H  \nCONECT    1    2    6    7                                            \nCONECT    2    8    1    3    5                                       \nCONECT    3    9    2    4                                            \nCONECT    4    3                                                      \nCONECT    5   10   12    2   11                                       \nCONECT    6    1                                                      \nCONECT    7    1                                                      \nCONECT    8    2                                                      \nCONECT    9    3                                                      \nCONECT   10    5                                                      \nCONECT   11    5                                                      \nCONECT   12    5                                                      \nMASTER        0    0    0    0    0    0    0    0   12    0   12    0\nEND\n", "MET": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   MET B  98     -67.237 -15.672   3.728  1.00  0.00           N  \nATOM      2  CA  MET B  98     -66.693 -15.962   2.408  1.00  0.00           C  \nATOM      3  C   MET B  98     -65.271 -16.509   2.461  1.00  0.00           C  \nATOM      4  O   MET B  98     -64.971 -17.524   1.837  1.00  0.00           O  \nATOM      5  CB  MET B  98     -66.726 -14.721   1.523  1.00  0.00           C  \nATOM      6  CG  MET B  98     -65.922 -14.888   0.252  1.00  0.00           C  \nATOM      7  SD  MET B  98     -66.021 -13.462  -0.826  1.00  0.00           S  \nATOM      8  CE  MET B  98     -64.794 -13.885  -2.056  1.00  0.00           C  \nATOM      9  H   MET B  98     -67.205 -16.515   4.302  1.00  0.00           H  \nATOM     10  H10 MET B  98     -68.204 -15.360   3.636  1.00  0.00           H  \nATOM     11  H11 MET B  98     -67.318 -16.723   1.989  1.00  0.00           H  \nATOM     12  H12 MET B  98     -64.556 -16.024   3.025  1.00  0.00           H  \nATOM     13  H13 MET B  98     -67.743 -14.515   1.260  1.00  0.00           H  \nATOM     14  H14 MET B  98     -66.290 -13.917   2.078  1.00  0.00           H  \nATOM     15  H15 MET B  98     -66.292 -15.742  -0.276  1.00  0.00           H  \nATOM     16  H16 MET B  98     -64.897 -15.008   0.534  1.00  0.00           H  \nATOM     17  H17 MET B  98     -64.738 -13.106  -2.787  1.00  0.00           H  \nATOM     18  H18 MET B  98     -65.069 -14.803  -2.533  1.00  0.00           H  \nATOM     19  H19 MET B  98     -63.841 -14.000  -1.584  1.00  0.00           H  \nCONECT    1   10    2    9                                            \nCONECT    2    3   11    5    1                                       \nCONECT    3    4   12    2                                            \nCONECT    4    3                                                      \nCONECT    5   13    2   14    6                                       \nCONECT    6    7   16   15    5                                       \nCONECT    7    6    8                                                 \nCONECT    8   19   18   17    7                                       \nCONECT    9    1                                                      \nCONECT   10    1                                                      \nCONECT   11    2                                                      \nCONECT   12    3                                                      \nCONECT   13    5                                                      \nCONECT   14    5                                                      \nCONECT   15    6                                                      \nCONECT   16    6                                                      \nCONECT   17    8                                                      \nCONECT   18    8                                                      \nCONECT   19    8                                                      \nMASTER        0    0    0    0    0    0    0    0   19    0   19    0\nEND\n", "LEU": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   LEU B  79     -76.819  -3.540  17.072  1.00  0.00           N  \nATOM      2  CA  LEU B  79     -76.460  -2.806  15.859  1.00  0.00           C  \nATOM      3  C   LEU B  79     -77.626  -2.520  14.905  1.00  0.00           C  \nATOM      4  O   LEU B  79     -77.575  -2.858  13.724  1.00  0.00           O  \nATOM      5  CB  LEU B  79     -75.282  -3.467  15.120  1.00  0.00           C  \nATOM      6  CG  LEU B  79     -75.112  -4.982  14.984  1.00  0.00           C  \nATOM      7  CD1 LEU B  79     -76.147  -5.597  14.061  1.00  0.00           C  \nATOM      8  CD2 LEU B  79     -73.718  -5.274  14.471  1.00  0.00           C  \nATOM      9  H   LEU B  79     -75.985  -3.683  17.642  1.00  0.00           H  \nATOM     10  H10 LEU B  79     -77.216  -4.444  16.817  1.00  0.00           H  \nATOM     11  H11 LEU B  79     -76.149  -1.845  16.211  1.00  0.00           H  \nATOM     12  H12 LEU B  79     -78.466  -2.037  15.260  1.00  0.00           H  \nATOM     13  H13 LEU B  79     -75.313  -3.086  14.121  1.00  0.00           H  \nATOM     14  H14 LEU B  79     -74.466  -3.223  15.768  1.00  0.00           H  \nATOM     15  H15 LEU B  79     -75.255  -5.422  15.949  1.00  0.00           H  \nATOM     16  H16 LEU B  79     -76.040  -5.184  13.080  1.00  0.00           H  \nATOM     17  H17 LEU B  79     -77.128  -5.384  14.433  1.00  0.00           H  \nATOM     18  H18 LEU B  79     -76.003  -6.656  14.020  1.00  0.00           H  \nATOM     19  H19 LEU B  79     -73.592  -4.827  13.507  1.00  0.00           H  \nATOM     20  H20 LEU B  79     -73.581  -6.332  14.395  1.00  0.00           H  \nATOM     21  H21 LEU B  79     -72.996  -4.869  15.149  1.00  0.00           H  \nCONECT    1    9   10    2                                            \nCONECT    2    3   11    1    5                                       \nCONECT    3   12    4    2                                            \nCONECT    4    3                                                      \nCONECT    5    6   13   14    2                                       \nCONECT    6   15    5    7    8                                       \nCONECT    7   16   18    6   17                                       \nCONECT    8   19   20   21    6                                       \nCONECT    9    1                                                      \nCONECT   10    1                                                      \nCONECT   11    2                                                      \nCONECT   12    3                                                      \nCONECT   13    5                                                      \nCONECT   14    5                                                      \nCONECT   15    6                                                      \nCONECT   16    7                                                      \nCONECT   17    7                                                      \nCONECT   18    7                                                      \nCONECT   19    8                                                      \nCONECT   20    8                                                      \nCONECT   21    8                                                      \nMASTER        0    0    0    0    0    0    0    0   21    0   21    0\nEND\n", "ARG": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   ARG B  84     -71.294   4.317  11.431  1.00  0.00           N  \nATOM      2  CA  ARG B  84     -70.106   3.983  10.660  1.00  0.00           C  \nATOM      3  C   ARG B  84     -69.534   2.634  11.068  1.00  0.00           C  \nATOM      4  O   ARG B  84     -69.049   1.877  10.232  1.00  0.00           O  \nATOM      5  CB  ARG B  84     -69.058   5.069  10.864  1.00  0.00           C  \nATOM      6  CG  ARG B  84     -67.684   4.720  10.366  1.00  0.00           C  \nATOM      7  CD  ARG B  84     -66.728   5.818  10.758  1.00  0.00           C  \nATOM      8  NE  ARG B  84     -67.189   7.106  10.259  1.00  0.00           N  \nATOM      9  CZ  ARG B  84     -66.672   7.715   9.199  1.00  0.00           C  \nATOM     10  NH1 ARG B  84     -65.662   7.156   8.544  1.00  0.00           N  \nATOM     11  NH2 ARG B  84     -67.151   8.887   8.801  1.00  0.00           N  \nATOM     12  H   ARG B  84     -71.649   5.225  11.132  1.00  0.00           H  \nATOM     13  H13 ARG B  84     -71.057   4.355  12.422  1.00  0.00           H  \nATOM     14  H14 ARG B  84     -70.380   3.921   9.628  1.00  0.00           H  \nATOM     15  H15 ARG B  84     -69.554   2.351  12.060  1.00  0.00           H  \nATOM     16  H16 ARG B  84     -69.385   5.948  10.349  1.00  0.00           H  \nATOM     17  H17 ARG B  84     -68.969   5.207  11.921  1.00  0.00           H  \nATOM     18  H18 ARG B  84     -67.368   3.796  10.803  1.00  0.00           H  \nATOM     19  H19 ARG B  84     -67.700   4.617   9.301  1.00  0.00           H  \nATOM     20  H20 ARG B  84     -66.659   5.859  11.825  1.00  0.00           H  \nATOM     21  H21 ARG B  84     -65.770   5.607  10.331  1.00  0.00           H  \nATOM     22  H22 ARG B  84     -65.277   7.605   7.757  1.00  0.00           H  \nATOM     23  H23 ARG B  84     -65.298   6.292   8.845  1.00  0.00           H  \nATOM     24  H24 ARG B  84     -66.765   9.335   8.014  1.00  0.00           H  \nATOM     25  H25 ARG B  84     -67.893   9.308   9.293  1.00  0.00           H  \nCONECT    1    2   13   12                                            \nCONECT    2    1    3   14    5                                       \nCONECT    3    2    4   15                                            \nCONECT    4    3                                                      \nCONECT    5   16    6   17    2                                       \nCONECT    6    7   18    5   19                                       \nCONECT    7    6    8   20   21                                       \nCONECT    8    9    7                                                 \nCONECT    9    8   10   11                                            \nCONECT   10    9   23   22                                            \nCONECT   11    9   24   25                                            \nCONECT   12    1                                                      \nCONECT   13    1                                                      \nCONECT   14    2                                                      \nCONECT   15    3                                                      \nCONECT   16    5                                                      \nCONECT   17    5                                                      \nCONECT   18    6                                                      \nCONECT   19    6                                                      \nCONECT   20    7                                                      \nCONECT   21    7                                                      \nCONECT   22   10                                                      \nCONECT   23   10                                                      \nCONECT   24   11                                                      \nCONECT   25   11                                                      \nMASTER        0    0    0    0    0    0    0    0   25    0   25    0\nEND\n", "TYR": "COMPND    UNNAMED\nAUTHOR    GENERATED BY OPEN BABEL 2.3.90\nATOM      1  N   TYR B  99     -64.405 -15.823   3.199  1.00  0.00           N  \nATOM      2  CA  TYR B  99     -63.008 -16.217   3.338  1.00  0.00           C  \nATOM      3  C   TYR B  99     -62.884 -17.647   3.828  1.00  0.00           C  \nATOM      4  O   TYR B  99     -62.161 -18.449   3.244  1.00  0.00           O  \nATOM      5  CB  TYR B  99     -62.288 -15.292   4.322  1.00  0.00           C  \nATOM      6  CG  TYR B  99     -60.790 -15.483   4.362  1.00  0.00           C  \nATOM      7  CD1 TYR B  99     -60.210 -16.453   5.168  1.00  0.00           C  \nATOM      8  CD2 TYR B  99     -59.953 -14.689   3.593  1.00  0.00           C  \nATOM      9  CE1 TYR B  99     -58.840 -16.626   5.200  1.00  0.00           C  \nATOM     10  CE2 TYR B  99     -58.583 -14.854   3.622  1.00  0.00           C  \nATOM     11  CZ  TYR B  99     -58.033 -15.823   4.424  1.00  0.00           C  \nATOM     12  OH  TYR B  99     -56.671 -15.982   4.451  1.00  0.00           O  \nATOM     13  H   TYR B  99     -64.455 -14.859   2.869  1.00  0.00           H  \nATOM     14  H14 TYR B  99     -64.871 -15.897   4.103  1.00  0.00           H  \nATOM     15  H15 TYR B  99     -62.557 -16.141   2.371  1.00  0.00           H  \nATOM     16  H16 TYR B  99     -63.413 -17.949   4.661  1.00  0.00           H  \nATOM     17  H17 TYR B  99     -62.677 -15.475   5.302  1.00  0.00           H  \nATOM     18  H18 TYR B  99     -62.463 -14.290   3.990  1.00  0.00           H  \nATOM     19  H19 TYR B  99     -60.812 -17.054   5.752  1.00  0.00           H  \nATOM     20  H20 TYR B  99     -60.362 -13.961   2.987  1.00  0.00           H  \nATOM     21  H21 TYR B  99     -58.423 -17.353   5.802  1.00  0.00           H  \nATOM     22  H22 TYR B  99     -57.976 -14.252   3.044  1.00  0.00           H  \nATOM     23  H23 TYR B  99     -56.125 -15.434   3.922  1.00  0.00           H  \nCONECT    1   13   14    2                                            \nCONECT    2    5   15    1    3                                       \nCONECT    3   16    4    2                                            \nCONECT    4    3                                                      \nCONECT    5    2   17    6   18                                       \nCONECT    6    7    8    5                                            \nCONECT    7   19    6    9                                            \nCONECT    8    6   20   10                                            \nCONECT    9   21   11    7                                            \nCONECT   10   11   22    8                                            \nCONECT   11   10    9   12                                            \nCONECT   12   23   11                                                 \nCONECT   13    1                                                      \nCONECT   14    1                                                      \nCONECT   15    2                                                      \nCONECT   16    3                                                      \nCONECT   17    5                                                      \nCONECT   18    5                                                      \nCONECT   19    7                                                      \nCONECT   20    8                                                      \nCONECT   21    9                                                      \nCONECT   22   10                                                      \nCONECT   23   12                                                      \nMASTER        0    0    0    0    0    0    0    0   23    0   23    0\nEND\n"}
\ No newline at end of file
diff --git a/moldesign/_static_data/generate_residue_bonds.py b/moldesign/_static_data/scripts/generate_residue_bonds.py
similarity index 100%
rename from moldesign/_static_data/generate_residue_bonds.py
rename to moldesign/_static_data/scripts/generate_residue_bonds.py
diff --git a/moldesign/_static_data/scripts/generate_residue_templates.py b/moldesign/_static_data/scripts/generate_residue_templates.py
new file mode 100644
index 0000000..f8f3d14
--- /dev/null
+++ b/moldesign/_static_data/scripts/generate_residue_templates.py
@@ -0,0 +1,26 @@
+#!/usr/bin/env python
+""" A short script that assembles reasonable template geometries for standard amino acids
+and DNA bases
+"""
+import moldesign as mdt
+import json
+
+protein = mdt.from_pdb('4F0A')
+dna = mdt.build_bdna('ACTGAA')
+
+residues = {}
+
+for chain in protein.chains.values() + dna.chains.values():
+    for residue in chain:
+        if residue.type not in ('dna', 'protein'): continue
+        if residue.type == 'dna' and (residue.is_5prime_end or residue.is_3prime_end):
+            continue
+        if residue.type == 'protein' and (residue.is_c_terminal or residue.is_n_terminal):
+            continue
+
+        residues[residue.resname] = mdt.clean_pdb(mdt.Molecule(residue))
+
+residue_pdb = {k: m.write(format='pdb') for k,m in residues.iteritems()}
+
+with open('residue_templates.json', 'w') as outfile:
+    json.dump(residue_pdb, outfile)
diff --git a/moldesign/exceptions.py b/moldesign/exceptions.py
index 604dee6..b14ec60 100644
--- a/moldesign/exceptions.py
+++ b/moldesign/exceptions.py
@@ -19,4 +19,11 @@ class NoConvergence(Exception):
 
 class NotCalculatedError(Exception):
     """ Raised when a molecular property is requested that hasn't been calculated """
-    pass
\ No newline at end of file
+    pass
+
+
+class UnhandledValenceError(Exception):
+    def __init__(self, atom):
+        self.message = 'Atom %s has unhandled valence: %d' % (atom, atom.valence)
+
+
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index 020627e..32ca5dd 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -232,7 +232,7 @@ def is_n_terminal(self):
             ValueError: if this residue is not an amino acid
         """
         if self.type != 'protein':
-            raise ValueError('This residue is not a recognized peptide monomer')
+            raise ValueError('%s is not a recognized peptide monomer' % self)
         return self._is_starting_residue
 
     @property
@@ -243,7 +243,7 @@ def is_c_terminal(self):
             ValueError: if this residue is not an amino acid
         """
         if self.type != 'protein':
-            raise ValueError('This residue is not a recognized peptide monomer')
+            raise ValueError('%s is not a recognized peptide monomer' % self)
         return self._is_ending_residue
 
     @property
@@ -254,7 +254,7 @@ def is_5prime_end(self):
             ValueError: if this residue is not a DNA base
         """
         if self.type != 'dna':
-            raise ValueError('This residue is not a recognized nucleic acid monomer')
+            raise ValueError('%s is not a recognized nucleic acid monomer' % self)
         return self._is_starting_residue
 
     @property
@@ -265,7 +265,7 @@ def is_3prime_end(self):
             ValueError: if this residue is not a DNA base
         """
         if self.type != 'dna':
-            raise ValueError('This residue is not a recognized nucleic acid monomer')
+            raise ValueError('%s is not a recognized nucleic acid monomer' % self)
         return self._is_ending_residue
 
     @property
@@ -360,8 +360,8 @@ def next_residue(self):
 
     @property
     def prev_residue(self):
-        """Residue:
-            The next residue in the chain (in the N-direction for proteins, 5' direction for nucleic acids)
+        """Residue: The next residue in the chain (in the N-direction for proteins, 5' direction for
+            nucleic acids)
 
         Raises:
             NotImplementedError: If we don't know how to deal with this type of biopolymer

From 944b6412830cf48ec28857a2cc9aca18646a996b Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 11 Aug 2016 13:52:22 -0700
Subject: [PATCH 12/64] Add some metadata to examples for eventual gallery

---
 .../Example 1. Build and simulate DNA.ipynb   | 32 ++++----------
 ...Example 2. Running Quantum Chemistry.ipynb | 27 ++++++++----
 ...le 3. Simulating a crystal structure.ipynb | 10 +++--
 moldesign/_tests/test_tools.py                | 43 +++++++++++++++++++
 moldesign/viewer/viewer2d.py                  |  1 +
 5 files changed, 78 insertions(+), 35 deletions(-)
 create mode 100644 moldesign/_tests/test_tools.py

diff --git a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb
index e17d47c..45ec0b8 100644
--- a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
+++ b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
@@ -8,13 +8,18 @@
     "    About      Forum      Issues      Tutorials      Documentation\n",
     "\n",
     "![Molecular Design Toolkit](img/Top.png)\n",
-    "
    \n",
+    "\n",
     "\n",
     "
    Example 1: Build and simulate DNA 
     
    \n",
+    "---\n",
+    "\n",
     "\n",
-    "This notebook builds a small DNA double helix, assigns a forcefield to it, and runs a molecular dynamics simulation. \n",
+    "This notebook builds a small DNA double helix, assigns a forcefield to it, and runs a molecular dynamics simulation.\n",
     "\n",
-    "---"
+    " - _Author_: [Aaron Virshup](https://github.com/avirshup), Autodesk Research
    \n",
+    " - _Created on_: July 1, 2016\n",
+    " - _Tags_: DNA, molecular dynamics\n",
+    "\n"
    ]
   },
   {
@@ -262,18 +267,6 @@
     "traj.draw()"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "viewer = traj.draw()\n",
-    "viewer"
-   ]
-  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -335,15 +328,6 @@
     "interact_manual(plot_rmsd)\n",
     "rs"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {
diff --git a/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb b/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb
index 16515fd..295e97e 100644
--- a/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb	
+++ b/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb	
@@ -13,11 +13,15 @@
     "\n",
     "![Molecular Design Toolkit](img/Top.png)\n",
     "
    \n",
-    "
    Example 2: Orbitals, Wavefunctions, and Potential Energy Surfaces 
     
    \n",
+    "
    Example 2: Orbitals, Wavefunctions, and Potential Energy Surfaces 
     
    \n",
     "\n",
     "---\n",
     "\n",
-    "This notebook shows a few different ways that Molecular Design Toolkit can be used to run and visualize electronic structure calculations."
+    "This notebook shows a few different ways that Molecular Design Toolkit can be used to run and visualize electronic structure calculations.\n",
+    "\n",
+    " - _Author_: [Aaron Virshup](https://github.com/avirshup), Autodesk Research
    \n",
+    " - _Created on_: July 1, 2016\n",
+    " - _Tags_: RHF, quantum chemistry, PES, scan\n"
    ]
   },
   {
@@ -106,6 +110,17 @@
     " * Get a list of other available energy models (type `mdt.models.` and then hit the `[tab]` key)"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mdt.configure()"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -307,12 +322,8 @@
     "bond = selector.selected_bonds[0]\n",
     "a1 = bond.a1\n",
     "a2 = bond.a2\n",
-    "a0 = [atom for atom in a1.bond_graph \n",
-    "      if atom.atnum==6 and atom is not a2][0]\n",
-    "a3 = [atom for atom in a2.bond_graph \n",
-    "      if atom.atnum==6 and atom is not a1][0]\n",
     "\n",
-    "print 'Dihedral:', mdt.dihedral(a0, a1, a2, a3).to(u.degrees)"
+    "print 'Dihedral:', mdt.dihedral(bond.a1, bond.a2).to(u.degrees)"
    ]
   },
   {
@@ -335,7 +346,7 @@
     "traj = mdt.Trajectory(mol)\n",
     "traj.new_frame()\n",
     "for angle in np.arange(180, 360.0, 15.0)*u.degrees:\n",
-    "    mdt.set_dihedral(a0, a1, a2, a3, angle)\n",
+    "    mdt.set_dihedral(bond.a1, bond.a2, angle)\n",
     "    mol.calculate()\n",
     "    traj.new_frame(annotation='dihedral:%s' % angle) "
    ]
diff --git a/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb b/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb
index 2f19f7c..f653818 100644
--- a/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb	
+++ b/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb	
@@ -13,11 +13,15 @@
     "\n",
     "![Molecular Design Toolkit](img/Top.png)\n",
     "
    \n",
-    "
    Example 3: Simulating a Holliday Junction PDB assembly 
     
    \n",
+    "
    Example 3: Simulating a Holliday Junction PDB assembly 
     
    \n",
     "\n",
     "---\n",
     "\n",
-    "This notebook takes a crystal structure from the PDB and prepares it for simulation."
+    "This notebook takes a crystal structure from the PDB and prepares it for simulation.\n",
+    "\n",
+    " - _Author_: [Aaron Virshup](https://github.com/avirshup), Autodesk Research\n",
+    " - _Created on_: July 1, 2016\n",
+    " - _Tags_: DNA, holliday junction, assembly, PDB, MD"
    ]
   },
   {
@@ -419,4 +423,4 @@
  },
  "nbformat": 4,
  "nbformat_minor": 0
-}
+}
\ No newline at end of file
diff --git a/moldesign/_tests/test_tools.py b/moldesign/_tests/test_tools.py
new file mode 100644
index 0000000..9da74f1
--- /dev/null
+++ b/moldesign/_tests/test_tools.py
@@ -0,0 +1,43 @@
+import pytest
+
+import moldesign as mdt
+
+
+registered_types = {}
+
+
+def typedfixture(*types, **kwargs):
+    """This is a decorator that lets us associate fixtures with one or more arbitrary types.
+    We'll later use this type to determine what tests to run on the result"""
+
+    def fixture_wrapper(func):
+        for t in types:
+            registered_types.setdefault(t, []).append(func.__name__)
+        return pytest.fixture(**kwargs)(func)
+
+    return fixture_wrapper
+
+
+@pytest.fixture
+def ammonium_nocharge():
+    return mdt.from_smiles('[NH4]')
+
+
+@pytest.fixture
+def ammonium_charged():
+    return mdt.from_smiles('[NH4+]')
+
+
+@pytest.mark.parametrize('objkey',
+                         [ammonium_nocharge, ammonium_charged])
+def test_ammonium_formal_charge(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+    mdt.assign_formal_charges(mol)
+    assert mol.charge == 1
+
+    for atom in mol:
+        if atom.atnum == 6:
+            assert atom.formal_charge == 1
+        else:
+            assert atom.atnum == 1
+            assert atom.formal_charge == 0
diff --git a/moldesign/viewer/viewer2d.py b/moldesign/viewer/viewer2d.py
index 0aa800a..231cf01 100644
--- a/moldesign/viewer/viewer2d.py
+++ b/moldesign/viewer/viewer2d.py
@@ -125,6 +125,7 @@ def handle_selection_event(self, selection):
 
 
 def _charge_str(q):
+    q = q.value_in(u.q_e)
     if q == 0:
         return ''
     elif q == 1:

From fba06b4d854c9e51688bf564708bd64ee32f467a Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 11 Aug 2016 15:45:57 -0700
Subject: [PATCH 13/64] Switch to mmCIF for PDB code access

 - NOTE: this will require biological assembly code to be ported from PDB to mmCIF
---
 .... HIV Protease bound to an inhibitor.ipynb | 700 ++++++++++++++++++
 moldesign/converters.py                       |   5 +-
 moldesign/molecules/biounits.py               |   2 +-
 moldesign/molecules/molecule.py               |  18 +-
 4 files changed, 717 insertions(+), 8 deletions(-)
 create mode 100644 moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb

diff --git a/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb b/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb
new file mode 100644
index 0000000..956f9c8
--- /dev/null
+++ b/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb	
@@ -0,0 +1,700 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "About      Forum      Issues      Tutorials      Documentation\n",
+    "\n",
+    "![Molecular Design Toolkit](img/Top.png)\n",
+    "
    \n",
+    "\n",
+    "
    Example 3: The Dynamics of HIV Protease bound to a small molecule 
     
    \n",
+    "\n",
+    "This notebook prepares a co-crystallized protein / small molecule ligand structure from [the PDB database](http://www.rcsb.org/pdb/home/home.do) and prepares it for molecular dynamics simulation. \n",
+    "\n",
+    " - _Author_: [Aaron Virshup](https://github.com/avirshup), Autodesk Research
    \n",
+    " - _Created on_: August 9, 2016\n",
+    " - _Tags_: HIV Protease, small molecule, ligand, drug, PDB, MD"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "import moldesign as mdt\n",
+    "import moldesign.units as u"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "\n",
+    "## I. The crystal structure\n",
+    "\n",
+    "First, we'll download and investigate the [3AID crystal structure](http://www.rcsb.org/pdb/explore.do?structureId=3aid).\n",
+    "\n",
+    "### A. Download and visualize"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_pdb('3AID')\n",
+    "mol"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### B. Try assigning a forcefield"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "This structure is not ready for MD - this command will raise a `ParameterizationError` Exception. After running this calculation, click on the **Errors/Warnings** tab to see why."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "newmol = mdt.assign_forcefield(mol)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "You should see 3 errors: \n",
+    " * The residue name `ARQ` not recognized\n",
+    " * Atom `HD1` in residue `HIS69`, chain `A` was not recognized\n",
+    " * Atom `HD1` in residue `HIS69`, chain `B` was not recognized\n",
+    " \n",
+    "(There's also a warning about bond distances, but these can be generally be fixed with an energy minimization before running dynamics)\n",
+    "\n",
+    "We'll deal with the histidine residues first."
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## II. Prepping the protein\n",
+    "\n",
+    "### A. Assign histidine's protonation\n",
+    "Histidine is notoriously tricky, because it exists in no less than three different protonation states at biological pH (7.4) - the \"delta-protonated\" form, referred to with residue name `HID`; the \"epsilon-protonated\" form aka `HIE`; and the doubly-protonated form `HIP`, which has a +1 charge. These are drawn below."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "hid = mdt.from_smiles('O=C(O)[C@@H](N)Cc1c[nH]cn1')\n",
+    "hid.draw3d()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "hie = mdt.from_smiles('O=C(O)[C@@H](N)Cc1cnc[nH]1')\n",
+    "hie.draw3d()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Crystallographers usually can't resolve hydrogen positions, and so can't tell you which form of histidine you have. PDB files thus refer to histidine as `HIS`, which leaves the protonation state ambiguous. In general, picking the right protontation is both extremely important and extremely difficult.\n",
+    "\n",
+    "We're in luck for this simulation, however - the histidines are located on the surface of the protein, quite far from the drug binding site, and so their state is not likely to be important for a drug binding calculation. Further, the presence of the `HD1` atoms in the crystal structure indicates that we should probably go ahead and change our `HIS` residues to `HID`.\n",
+    "\n",
+    "The fix is easy - just change the name. We'll rerun the paramterization to confirm that the histidine errors disappeared (although the small molecule errors remain)."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "for residue in mol.residues:\n",
+    "    if residue.resname == 'HIS':\n",
+    "        residue.resname = 'HID'\n",
+    "        print 'I changed %s in chain %s to HID' % (residue.name, residue.chain.name)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "md_ready_molecule = mdt.assign_forcefield(mol)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### B. Remove the ligand\n",
+    "The following cell creates a new ``Molecule`` with only the protein - no solvent or bound ligand."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "receptor_structure = mdt.Molecule([atom for atom in mol.atoms if atom.residue.type == 'protein'])\n",
+    "receptor = mdt.assign_forcefield(receptor_structure)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### C. Prep for dynamics"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "receptor.set_energy_model(mdt.models.OpenMMPotential, implicit_solvent='obc', cutoff=8.0*u.angstrom)\n",
+    "receptor.set_integrator(mdt.integrators.OpenMMLangevin, timestep=2.0*u.fs)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "receptor.configure_methods()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### D. Equilibrate the protein\n",
+    "The next series of cells first minimize the crystal structure to remove clashes, then heats the system to 300K."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mintraj = receptor.minimize()\n",
+    "mintraj.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "scrolled": true
+   },
+   "outputs": [],
+   "source": [
+    "# Restrain the peptide backbone:\n",
+    "for residue in receptor.residues:\n",
+    "    for atom in residue.backbone:\n",
+    "        receptor.constrain_atom(atom)\n",
+    "print 'Constrained %d atoms' % len(receptor.constraints)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "scrolled": false
+   },
+   "outputs": [],
+   "source": [
+    "warmup = receptor.run(20.0*u.ps)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "receptor.clear_constraints()\n",
+    "receptor.integrator.params.frame_interval=0.1*u.ps\n",
+    "equil = receptor.run(5.0*u.ps)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "fulltraj = mintraj + warmup + equil\n",
+    "fulltraj.draw()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## III. Parameterizing a small molecule\n",
+    "We'll use the GAFF (generalized Amber force field) to create force field parameters for the small ligand.\n",
+    "\n",
+    "### A. Isolate the small molecule\n",
+    "Click on the ligand to select it, then we'll use that selection to create a new molecule."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "sel = mdt.widgets.ResidueSelector(mol)\n",
+    "sel"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "drugres = mdt.Molecule(sel.selected_residues[0])\n",
+    "drugres.draw2d()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### B. Assign bond orders and hydrogens\n",
+    "The crystal structure doesn't provide indicate bond orders or hydrogens, but we can add those:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "drugmol = mdt.add_hydrogen(mdt.guess_bond_orders((drugres)))\n",
+    "drugmol.draw2d(width=500)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "drugmol"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "drugmol.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "pbmol = mdt.interfaces.openbabel.mol_to_pybel(mol)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "import openbabel as ob"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "pbmol.OBMol.AutomaticPartialCharge()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "pbmol.OBMol.AutomaticFormalCharge()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "pbmol.OBMol.SetTotalCharge(1)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "pbmol.OBMol.BeginModify()\n",
+    "pbmol.OBMol.SetTotalCharge(1)\n",
+    "pbmol.OBMol.EndModify()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "ob"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "import rdkit"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "a.formalcharge, a.type"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "pbmol.charge = 1"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "for atom in pbmol.atoms:\n",
+    "    print atom.OBAtom.GetType()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "a = pbmol.atoms[4]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "for atom in pbmol.atoms:\n",
+    "    if atom.formalcharge != 0:\n",
+    "        print atom\n",
+    "        break\n",
+    "else:\n",
+    "    print 'no'"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### C. Assign partial charges and a GAFF forcefield"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "To assign force field parameters to this molecule, each atom will need 1) a GAFF atom type, and 2) a partial charge.\n",
+    "\n",
+    "For the charges, we'll use the fast (but not particularly accurate) AM1-BCC method to compute partial charges for the atoms."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "drugmol.charge"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "result = drugmol.get_gaff_parameters(charge='am1-bcc', )"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print drugmol.write(format='pdb')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "mol = bb.from_smiles('C1=CCNOC1')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "#include commands as file ... stdout, stderr in main display"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "reload(bb.interfaces.ambertools)\n",
+    "bb.interfaces.ambertools.am1_bcc_charges(mol)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_name('bipyridine')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol.draw(height=300, width=300, show_2dhydrogens=True)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mdt.widgets.Symmetrizer(mdt.from_smiles('CC'))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.12"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign/converters.py b/moldesign/converters.py
index b2364b4..98f3e27 100644
--- a/moldesign/converters.py
+++ b/moldesign/converters.py
@@ -47,7 +47,6 @@ def exports(o, name=None):
                'bzip2': bz2.BZ2File,
                None: open}
 READERS = {'pdb': biopy.parse_pdb,
-           'cif': biopy.parse_pdb,
            'json': chemjson.reader}
 WRITERS = {'json': chemjson.writer}
 for ext in PICKLE_EXTENSIONS:
@@ -214,10 +213,10 @@ def from_pdb(pdbcode):
     """
     import urllib2
     assert len(pdbcode) == 4, "%s is not a valid pdb ID." % pdbcode
-    request = urllib2.urlopen('http://www.rcsb.org/pdb/files/%s.pdb' % pdbcode)
+    request = urllib2.urlopen('http://www.rcsb.org/pdb/files/%s.cif' % pdbcode)
     ":type: urllib2.req"
     filestring = request.read()
-    mol = read(filestring, format='pdb')
+    mol = read(filestring, format='cif')
     mol.name = pdbcode
     return mol
 
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index 32ca5dd..c62862f 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -562,7 +562,7 @@ def sequence(self):
         missing = '.'  # don't do this
         outputs = []
         last_idx = None
-        for res in sorted(self, key=lambda x:x.pdbindex):
+        for res in sorted(self, key=lambda x: x.pdbindex):
             if res.type not in ('protein', 'dna', 'rna'): continue
             if last_idx is not None:
                 num_missing = res.pdbindex - last_idx - 1
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index 61839ea..b8a4216 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -429,8 +429,13 @@ def markdown_summary(self):
         lines = ['### Molecule: "%s" (%d atoms)' % (self.name, self.natoms),
                  '**Mass**: {:.2f}'.format(self.mass),
                  '**Formula**: %s' % self.get_stoichiometry(html=True),
-                 '**Potential model**: %s' % str(self.energy_model),
-                 '**Integrator**: %s' % self.integrator]
+                 '**Charge**: %s'%self.charge]
+
+        if self.energy_model:
+            lines.append('**Potential model**: %s' % str(self.energy_model))
+
+        if self.integrator:
+            lines.append('**Integrator**: %s' % str(self.integrator))
 
         if self.is_biomolecule:
             lines.extend(self.biomol_summary_markdown())
@@ -452,10 +457,13 @@ def biomol_summary_markdown(self):
             # extra '|' here may be workaround for a bug in ipy.markdown?
             lines.append(table.markdown(replace={0: ' '}) + '|')
 
-            lines.append('### Chains')
+            lines.append('### Biopolymer chains')
             seqs = []
             for chain in self.chains:
                 seq = chain.sequence
+                if not seq.strip():  # don't write anything if there's no sequence
+                    continue
+
                 # deal with extra-long sequences
                 seqstring = []
                 for i in xrange(0, len(seq), 80):
@@ -463,6 +471,7 @@ def biomol_summary_markdown(self):
                 seqstring = '\n'.join(seqstring)
                 seqs.append('**%s**: `%s`' % (chain.name, seqstring))
             lines.append('
    '.join(seqs))
+
         return lines
 
     def get_residue_table(self):
@@ -470,7 +479,8 @@ def get_residue_table(self):
 
         Returns:
             moldesign.utils.MarkdownTable"""
-        table = utils.MarkdownTable(*(['chain'] + data.RESTYPES.keys()))
+        table = utils.MarkdownTable(*(['chain'] +
+                                      'protein dna rna unknown water solvent'.split()))
         for chain in self.chains:
             counts = {}
             unk = []

From 302abd219db9e44e8f66f4c056ca7b67e70e1e5d Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 12 Aug 2016 21:54:44 -0700
Subject: [PATCH 14/64] Improve mmCIF support; refactor PDB/mmCIF helper
 routines into `helpers/pdb.py`

This commit features an overdue refactor of our PDB and mmCIF processing. I've moved anything that's non-implementation specifc into helpers/pdb.py, and have encoded the current "best practice" into the fileio.py (formerly converters.py) module in `read_pdb` and `read_mmcif`. it's worth noting that, for mmCIF files, we need to use BOTH openbabel and biopython to get a reasonable result.

Except for the new routines, none of these changes should affect the top-level namespace

Other notes:
 - refactor tools module into subpackage
 - refactor helpers module into subpackage
 - rename converters.py to fileio.py
 - move building routines (like build_bdna) to tools/build.py
---
 moldesign/HISTORY.rst                       |  15 +-
 moldesign/__init__.py                       |  10 +-
 moldesign/{converters.py => fileio.py}      | 223 +++++++++++---------
 moldesign/helpers/README.md                 |   4 +
 moldesign/helpers/__init__.py               |   2 +
 moldesign/{ => helpers}/helpers.py          |   2 +-
 moldesign/helpers/pdb.py                    | 167 +++++++++++++++
 moldesign/interfaces/biopython_interface.py | 210 ++++++++----------
 moldesign/tools/README.md                   |   5 +
 moldesign/tools/__init__.py                 |   7 +
 moldesign/tools/build.py                    |  81 +++++++
 moldesign/{tools.py => tools/topology.py}   |  16 +-
 moldesign/viewer/viewer3d.py                |  19 +-
 13 files changed, 508 insertions(+), 253 deletions(-)
 rename moldesign/{converters.py => fileio.py} (67%)
 create mode 100644 moldesign/helpers/README.md
 create mode 100644 moldesign/helpers/__init__.py
 rename moldesign/{ => helpers}/helpers.py (99%)
 create mode 100644 moldesign/helpers/pdb.py
 create mode 100644 moldesign/tools/README.md
 create mode 100644 moldesign/tools/__init__.py
 create mode 100644 moldesign/tools/build.py
 rename moldesign/{tools.py => tools/topology.py} (94%)

diff --git a/moldesign/HISTORY.rst b/moldesign/HISTORY.rst
index e65e32d..f2d6ffc 100644
--- a/moldesign/HISTORY.rst
+++ b/moldesign/HISTORY.rst
@@ -1,18 +1,25 @@
 0.7.3 (WIP)
 ===========
-NEW MODELLING FEATURES
+NEW MODELING FEATURES
  - GAFF parameterizer for small molecules -- ``params = mdt.parameterize(mol)``
- - AM1-BCC and Gasteiger partial charge calculators
+ - AM1-BCC and Gasteiger partial charge calculators: ``mdt.calc_am1_bcc_charges`` and
+    ``mdt.calc_gasteiger_charges``
+ - Add biomolecular assembly support for mmCIF files
+ - #72 - Add ``moldesign.guess_formal_charges`` and ``moldesign.clean_pdb``
 
 CHANGES
- - create changelog and version check to the ``mdt.about()`` (aka mdt.configure) widget
+ - Create changelog and version check to the ``mdt.about()`` (aka mdt.configure) widget
+ - Change moldesign.tools and moldesign.helpers modules into more rationally organized subpackages
+ - (WIP) ``mdt.set_dihedral`` can be called with two atoms in the same way as ``mdt.dihedral``
 
 BUGFIXES
+ - #61 - fixed a KeyError when parsing PDBs with metal centers or ions
+ - #74 (WIP) - Output PDB files with correct TER records
 
 
 0.7.2 - July 26, 2016
 =====================
-NEW MODELLING FEATURES
+NEW MODELING FEATURES
  - Add trajectory geometry analysis functions (``traj.dihedral``, ``traj.angle``, etc.)
  - Can now calculate angles, dists, and dihedrals by name within a residue
     (``residue.distance('CA','CG')``)
diff --git a/moldesign/__init__.py b/moldesign/__init__.py
index 08e1e27..9e4044c 100644
--- a/moldesign/__init__.py
+++ b/moldesign/__init__.py
@@ -24,7 +24,7 @@
 
 # Import all subpackages / submodules
 from . import compute
-from . import converters
+from . import fileio
 from . import exceptions
 from . import external
 from . import forcefields
@@ -47,7 +47,7 @@
 from . import widgets
 
 # Populate the top-level namespace (imports everything from each .__all__ variable)
-from .converters import *
+from .fileio import *
 from .forcefields import *
 from .geom import *
 from .min import *
@@ -77,11 +77,11 @@
 
 # For documentation purposes only - make sphinx document the toplevel namespace
 if _building_docs:
-    __all__ = converters.__all__ + \
+    __all__ = fileio.__all__ + \
               geom.__all__ + \
               min.__all__ + \
-              orbitals.__all__+ \
-              molecules.__all__+ \
+              orbitals.__all__ + \
+              molecules.__all__ + \
               tools.__all__ + \
               viewer.__all__
 
diff --git a/moldesign/converters.py b/moldesign/fileio.py
similarity index 67%
rename from moldesign/converters.py
rename to moldesign/fileio.py
index 98f3e27..bc6b77e 100644
--- a/moldesign/converters.py
+++ b/moldesign/fileio.py
@@ -11,49 +11,26 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
-import os
-import cStringIO as StringIO
-import cPickle as pkl # TODO: if cpickle fails, retry with regular pickle to get a better traceback
-import gzip
 import bz2
-import string
+import cPickle as pkl # TODO: if cpickle fails, retry with regular pickle to get a better traceback
+import cStringIO as StringIO
 import functools
+import gzip
+import os
 
-import moldesign as mdt
-import moldesign.interfaces.openbabel as obabel
-import moldesign.molecules.atomcollections
-from moldesign.interfaces.opsin_interface import name_to_smiles
-import moldesign.interfaces.biopython_interface as biopy
+from moldesign.interfaces import biopython_interface
+import moldesign.interfaces.openbabel as openbabel_interface
+from moldesign.helpers import pdb
 from moldesign import chemjson
 
-# These routines are imported here solely to make them available in this namespace
-from moldesign.interfaces.openbabel import mol_to_pybel
-from moldesign.interfaces.openmm import amber_to_mol as read_amber
-from moldesign.interfaces.ambertools import build_bdna
-
-
 def exports(o, name=None):
     __all__.append(o.__name__)
     return o
-__all__ = ['read_amber', 'mol_to_pybel', 'build_bdna', 'from_smiles']
 
+__all__ = ['from_smiles']
 
 
-# NOTE - all extensions MUST be lower case here
-PICKLE_EXTENSIONS = set("p pkl pickle mdt".split())
-COMPRESSION = {'gz': gzip.open,
-               'gzip': gzip.open,
-               'bz2': bz2.BZ2File,
-               'bzip2': bz2.BZ2File,
-               None: open}
-READERS = {'pdb': biopy.parse_pdb,
-           'json': chemjson.reader}
-WRITERS = {'json': chemjson.writer}
-for ext in PICKLE_EXTENSIONS:
-    READERS[ext] = pkl.load
-    WRITERS[ext] = functools.partial(pkl.dump, protocol=2)
-
-from_smiles = obabel.from_smiles
+from_smiles = openbabel_interface.from_smiles
 
 
 @exports
@@ -81,7 +58,7 @@ def read(f, format=None):
     filename = None
 
     # Open a file-like object
-    if isinstance(f, str) and os.path.exists(f):  # it's a path to a file
+    if isinstance(f, basestring) and os.path.exists(f):  # it's a path to a file
         filename = f
         format, compression = _get_format(filename, format)
         fileobj = COMPRESSION[compression](filename, mode='r')
@@ -89,7 +66,7 @@ def read(f, format=None):
         fileobj = f.open('r')
     elif hasattr(f, 'read'):  # it's already file-like
         fileobj = f
-    elif isinstance(f, str):  # it's just a string
+    elif isinstance(f, basestring):  # it's just a string
         fileobj = StringIO.StringIO(f)
     else:
         raise ValueError('Parameter to moldesign.read (%s) not ' % str(f) +
@@ -98,7 +75,7 @@ def read(f, format=None):
     if format in READERS:
         mol = READERS[format](fileobj)
     else:  # default to openbabel if there's not an explicit reader for this format
-        mol = obabel.read_stream(fileobj, format)
+        mol = openbabel_interface.read_stream(fileobj, format)
 
     if filename is not None:
         mol.name = filename
@@ -139,7 +116,7 @@ def write(obj, filename=None, format=None, mode='w'):
     if format in WRITERS:
         WRITERS[format](obj, fileobj)
     else:
-        fileobj.write(obabel.write_string(obj, format))
+        fileobj.write(openbabel_interface.write_string(obj, format))
 
     # Return a string if necessary
     if return_string:
@@ -167,7 +144,6 @@ def write_trajectory(traj, filename=None, format=None, overwrite=True):
     if format.lower() in PICKLE_EXTENSIONS:
         write(traj, filename=filename, format=format)
 
-
     # for traditional molecular file formats, write the frames one after another
     else:
         tempmol = traj._tempmol
@@ -189,6 +165,66 @@ def write_trajectory(traj, filename=None, format=None, overwrite=True):
             fileobj.close()
 
 
+def read_pdb(f):
+    """ Read a PDB file and return a molecule.
+
+    This uses the biopython parser to get the molecular structure, but uses internal parsers
+    to create bonds and biomolecular assembly data.
+
+    Note:
+        Users won't typically use this routine; instead, they'll use ``moldesign.read``, which will
+        delegate to this routine when appropriate.
+
+    Args:
+        f (filelike): filelike object giving access to the PDB file (must implement seek)
+
+    Returns:
+        moldesign.Molecule: the parsed molecule
+    """
+    assemblies = pdb.get_pdb_assemblies(f)
+    f.seek(0)
+    mol = biopython_interface.parse_pdb(f)
+    mol.properties.bioassemblies = assemblies
+    f.seek(0)
+    conect_graph = pdb.get_conect_records(f)
+
+    # Assign bonds (biopython doesn't get them)
+    pdb.assign_biopolymer_bonds(mol)
+    serials = {atom.pdbindex: atom for atom in mol.atoms}
+    for atomserial, nbrs in conect_graph.iteritems():
+        atom = serials[atomserial]
+        for nbrserial, order in nbrs.iteritems():
+            nbr = serials[nbrserial]
+            mol.newbond(atom, nbr, order)
+
+    if assemblies:
+        pdb.warn_assemblies(mol, assemblies)
+
+    return mol
+
+
+def read_mmcif(f):
+    """ Read an mmCIF file and return a molecule.
+
+    This uses OpenBabel's basic structure parser along with biopython's mmCIF bioassembly parser
+
+    Note:
+        Users won't typically use this routine; instead, they'll use ``moldesign.read``, which will
+        delegate to this routine when appropriate.
+
+    Args:
+        f (filelike): file-like object that accesses the mmCIF file (must implement seek)
+
+    Returns:
+        moldesign.Molecule: the parsed molecular structure
+    """
+    mol = openbabel_interface.read_stream(f, 'cif')
+    f.seek(0)
+    assemblies = biopython_interface.get_mmcif_assemblies(f)
+    pdb.warn_assemblies(mol, assemblies)
+    mol.properties.bioassemblies = assemblies
+    return mol
+
 
 @exports
 def mol_to_openmm_sim(mol):
@@ -199,7 +235,7 @@ def mol_to_openmm_sim(mol):
 
 
 @exports
-def from_pdb(pdbcode):
+def from_pdb(pdbcode, usecif=False):
     """ Import the given molecular geometry from PDB.org
         
     See Also:
@@ -207,16 +243,35 @@ def from_pdb(pdbcode):
 
     Args:
         pdbcode (str): 4-character PDB code (e.g. 3AID, 1BNA, etc.)
+        usecif (bool): If False (the default), use the PDB-formatted file (default).
+           If True, use the mmCIF-format file from RCSB.org.
 
     Returns:
         moldesign.Molecule: molecule object
     """
-    import urllib2
-    assert len(pdbcode) == 4, "%s is not a valid pdb ID." % pdbcode
-    request = urllib2.urlopen('http://www.rcsb.org/pdb/files/%s.cif' % pdbcode)
-    ":type: urllib2.req"
-    filestring = request.read()
-    mol = read(filestring, format='cif')
+    import requests
+    assert len(pdbcode) == 4, "%s is not a valid PDB ID." % pdbcode
+
+    fileext = 'cif' if usecif else 'pdb'
+    request = requests.get('http://www.rcsb.org/pdb/files/%s.%s' % (pdbcode, fileext))
+
+    if request.status_code == 404 and not usecif:  # if not found, try the cif-format version
+        print 'WARNING: %s.pdb not found in rcsb.org database. Trying %s.cif...' % (
+            pdbcode, pdbcode),
+        retval = from_pdb(pdbcode, usecif=True)
+        print 'success.'
+        return retval
+
+    elif request.status_code != 200:
+        raise ValueError('Failed to download %s.%s from rcsb.org: %s %s' % (
+            pdbcode, fileext, request.status_code, request.reason))
+
+    if usecif:
+        filestring = request.text
+    else:
+        filestring = request.text.encode('ascii')
+
+    mol = read(filestring, format=fileext)
     mol.name = pdbcode
     return mol
 
@@ -231,67 +286,14 @@ def from_name(name):
     Returns:
         moldesign.Molecule: molecule object
     """
+    from moldesign.interfaces.opsin_interface import name_to_smiles
+
     # TODO: fallback to http://cactus.nci.nih.gov/chemical/structure
     smi = name_to_smiles(name)
     mol = from_smiles(smi, name)
     return mol
 
 
-@exports
-def build_assembly(mol, assembly_name):
-    """ Create biological assembly using a bioassembly specification.
-
-    This routine builds a biomolecular assembly using the specification from a PDB header (if
-    present, this data can be found in the  "REMARK 350" lines in the PDB file). Assemblies are
-    author-assigned structures created by copying, translating, and rotating a subset of the
-    chains in the PDB file.
-
-    See Also:
-        http://pdb101.rcsb.org/learn/guide-to-understanding-pdb-data/biological-assemblies
-        
-    Args:
-        mol (moldesign.Molecule): Molecule with assembly data (assembly data will be created by the
-            PDB parser at ``molecule.properties.bioassembly``)
-        assembly_name (str): name of the biomolecular assembly to build.
-
-    Returns:
-        mol (moldesign.Molecule): molecule containing the complete assembly
-
-    Raises:
-        AttributeError: If the molecule does not contain any biomolecular assembly data
-        KeyError: If the specified assembly is not present
-    """
-    if 'bioassemblies' not in mol.properties:
-        raise AttributeError('This molecule does not contain any biomolecular assembly data')
-    try:
-        asm = mol.properties.bioassemblies[assembly_name]
-    except KeyError:
-        raise KeyError(('The specified assembly name ("%s") was not found. The following '
-                        'assemblies are present: %s') %
-                       (assembly_name,
-                        ', '.join(mol.properties.bioassemblies.keys())))
-
-    # Make sure each chain gets a unique name - up to all the letters in the alphabet, anyway
-    used_chain_names = set()
-    alpha = iter(string.ascii_uppercase)
-
-    # Create the new molecule by copying, transforming, and renaming the original chains
-    all_atoms = moldesign.molecules.atomcollections.AtomList()
-    for i, t in enumerate(asm.transforms):
-        for chain_name in asm.chains:
-            chain = mol.chains[chain_name].copy()
-            chain.transform(t)
-
-            while chain.name in used_chain_names:
-                chain.name = alpha.next()
-            used_chain_names.add(chain.name)
-            chain.pdbname = chain.pdbindex = chain.name
-            all_atoms.extend(chain.atoms)
-    newmol = mdt.Molecule(all_atoms,
-                          name="%s (bioassembly %s)" % (mol.name, assembly_name))
-    return newmol
-
-
 def _get_format(filename, format):
     """ Determine the requested file format and optional compression library
 
@@ -326,3 +328,26 @@ def _get_format(filename, format):
         format = suffix
 
     return format, compressor
+
+####################################
+#   FILE EXTENSION HANDLERS        #
+####################################
+
+# All extensions MUST be lower case
+READERS = {'json': chemjson.reader,
+           'pdb': read_pdb,
+           'cif': read_mmcif,
+           'mmcif': read_mmcif}
+
+WRITERS = {'json': chemjson.writer}
+
+PICKLE_EXTENSIONS = set("p pkl pickle mdt".split())
+COMPRESSION = {'gz': gzip.open,
+               'gzip': gzip.open,
+               'bz2': bz2.BZ2File,
+               'bzip2': bz2.BZ2File,
+               None: open}
+
+for ext in PICKLE_EXTENSIONS:
+    READERS[ext] = pkl.load
+    WRITERS[ext] = functools.partial(pkl.dump, protocol=2)
diff --git a/moldesign/helpers/README.md b/moldesign/helpers/README.md
new file mode 100644
index 0000000..0cbfa07
--- /dev/null
+++ b/moldesign/helpers/README.md
@@ -0,0 +1,4 @@
+## Helpers subpackage
+
+The `moldesign.helpers` subpackage contains molecular data processing 
+routines for internal MDT use
\ No newline at end of file
diff --git a/moldesign/helpers/__init__.py b/moldesign/helpers/__init__.py
new file mode 100644
index 0000000..9d0eff5
--- /dev/null
+++ b/moldesign/helpers/__init__.py
@@ -0,0 +1,2 @@
+from .helpers import *
+from .pdb import *
diff --git a/moldesign/helpers.py b/moldesign/helpers/helpers.py
similarity index 99%
rename from moldesign/helpers.py
rename to moldesign/helpers/helpers.py
index 98122e2..ae8ff48 100644
--- a/moldesign/helpers.py
+++ b/moldesign/helpers/helpers.py
@@ -64,7 +64,7 @@ def get_all_atoms(*objects):
             List[moldesign.AtomContainer]): objects to take atoms from
 
     """
-    from . import molecules
+    from moldesign import molecules
 
     atoms = collections.OrderedDict()
 
diff --git a/moldesign/helpers/pdb.py b/moldesign/helpers/pdb.py
new file mode 100644
index 0000000..e4b114e
--- /dev/null
+++ b/moldesign/helpers/pdb.py
@@ -0,0 +1,167 @@
+# Copyright 2016 Autodesk Inc.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+""" PDB file parsing utilities
+
+We don't yet (and hopefully will never need) an internal PDB parser or writer. For now,
+routines in this module read and write data that's not necessarily parsed by other implementations.
+"""
+import collections
+
+import numpy as np
+
+BioAssembly = collections.namedtuple('BioAssembly', 'desc chains transforms')
+
+
+def warn_assemblies(mol, assemblies):
+    """ Print a warning message if the PDB structure contains a biomolecular assembly
+    """
+
+    # Don't warn if the only assembly is the asymmetric unit
+    if len(assemblies) > 1 or len(assemblies.values()[0].transforms) > 1:
+        print "WARNING: This PDB file contains the following biomolecular assemblies:"
+        for name, asm in assemblies.iteritems():
+            print 'WARNING: Assembly "%s": %d copies of chains %s'%(
+                name, len(asm.transforms), ', '.join(asm.chains))
+            print 'WARNING: Use ``mdt.build_assembly([molecule],[assembly_name])``' \
+                  ' to build one of the above assemblies'
+
+
+def get_conect_records(pdbfile):
+    """Parse a PDB file, return CONECT records
+
+    Bond orders are assigned as 1 by default. Repeated CONECT records are interpreted as
+    higher order bonds.
+
+    Args:
+        pdbfile (file): file-like object
+
+    Example:
+        > CONECT   1   2   3
+        > CONECT   1   2
+        > CONECT   2   1   1
+        > CONECT   3   1
+        These records are interpreted as a double-bond between atoms 1 and 2
+        and a single bond between atoms 1 and 3
+
+    Note:
+        This only returns the covalent CONECT records (the first 4 entries) - it doesn't
+        return salt bridges or hydrogen bonds
+
+    Returns:
+        dict: CONECT records using serial numbers -
+             ``{serial1: {serial2:order. serial3:order, }, ...}``
+    """
+    conect = {}
+    for line in pdbfile:
+        fields = line.split()
+        if len(fields) == 0: continue
+        if fields[0] != 'CONECT': continue
+
+        atombonds = conect.setdefault(int(fields[1]), {})
+        for f in fields[2:6]:  # TODO: check the end bound
+            serial = int(f)
+            if serial not in atombonds:
+                atombonds[serial] = 0
+            atombonds[serial] += 1
+    return conect
+
+
+def get_pdb_assemblies(fileobj):
+    """Parse a PDB file, return biomolecular assembly specifications
+
+    Args:
+        fileobj (file-like): File-like object for the PDB file
+            (this object will be rewound before returning)
+
+    Returns:
+        Mapping[str, BioAssembly]: dict mapping assembly ids to BioAssembly instances
+    """
+    assemblies = {}
+    lineiter = iter(fileobj)
+    while True:  # first, search for assembly transformations
+        line = lineiter.next()
+        fields = line.split()
+
+        # Conditions that indicate we're past the "REMARK 350" section
+        if fields[0] in ('ATOM', 'HETATM', 'CONECT'):
+            break
+        if fields[0] == 'REMARK' and int(fields[1]) > 350:
+            break
+
+        # look for start of a assembly transformation, i.e. "REMARK 350 BIOMOLECULE: [name]  "
+        if fields[:3] == 'REMARK 350 BIOMOLECULE:'.split():
+            assembly_name = fields[-1]
+            assemblies[assembly_name] = _read_pdb_assembly(lineiter)
+
+    return assemblies
+
+
+def _read_pdb_assembly(lineiter):
+    """Helper for get_pdb_assemblies
+    """
+    # First, there's description lines: "REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: OCTAMERIC"
+    description_lines = []
+    line = lineiter.next()
+    fields = line.split()
+    while fields[:7] != 'REMARK 350 APPLY THE FOLLOWING TO CHAINS:'.split():
+        description_lines.append(line[len('REMARK 350 '):])
+        line = lineiter.next()
+        fields = line.split()
+    description = (''.join(description_lines)).strip()
+
+    # Next, we get the chains in this assembly: "REMARK 350 APPLY THE FOLLOWING TO CHAINS:  C, D"
+    assert fields[:7] == 'REMARK 350 APPLY THE FOLLOWING TO CHAINS:'.split()
+    chain_names = [x.rstrip(',') for x in fields[7:]]
+    while fields[-1][-1] == ',':  # deal with multi-line lists of chains
+        line = lineiter.next()
+        fields = line.split()
+        assert fields[2:4] == ['AND', 'CHAINS:']
+        chain_names.extend(x.rstrip(',') for x in fields[4:])
+
+    transforms = []
+    while True:  # loop over each assembly transformation
+        # example: "REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000 "
+        t = np.zeros((4, 4))
+        t[3, 3] = 1.0
+
+        for idim in xrange(3):
+            line = lineiter.next()
+            fields = line.split()
+            if idim == 0 and len(fields) == 2:
+                return BioAssembly(description, chain_names, transforms)
+
+            assert int(fields[3]) == len(transforms)+1
+            assert fields[2] == ('BIOMT%d' % (idim+1))
+            t[idim, :] = map(float, fields[4:8])
+
+        transforms.append(t)
+
+
+def assign_biopolymer_bonds(mol):
+    """ Assign bonds to all standard residues using the PDB chemical component dictionary
+
+    Any unrecognized residues are ignored.
+
+    References:
+        http://www.wwpdb.org/data/ccd
+    """
+
+    for chain in mol.chains:
+        chain.assign_biopolymer_bonds()
+    for residue in mol.residues:
+        try:
+            residue.assign_template_bonds()
+        except KeyError:
+            print ('WARNING: failed to assign bonds for residue %s; use '
+                   '``residue.assign_distance.bonds`` to guess the topology') % str(residue)
\ No newline at end of file
diff --git a/moldesign/interfaces/biopython_interface.py b/moldesign/interfaces/biopython_interface.py
index 5f297d2..556c0d7 100644
--- a/moldesign/interfaces/biopython_interface.py
+++ b/moldesign/interfaces/biopython_interface.py
@@ -11,19 +11,51 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
-import collections
+
+import itertools
 
 import Bio.PDB
+import Bio.PDB.MMCIF2Dict
 import numpy as np
 
 import moldesign as mdt
 from moldesign import units as u
+from moldesign.helpers.pdb import BioAssembly
+
+
+def parse_mmcif(f):
+    """Parse an mmCIF file (using the Biopython parser), assign bonds, and return a molecule
+
+    Note:
+        This routine is not currently called by any part of the user-facing API! The
+        OpenBabel parser appears to give more accurate results for the time being. The
+        molecules created using this routine will NOT have any bond topology!
+
+    Args:
+        f (file): file-like object containing the mmCIF file
 
-BioAssembly = collections.namedtuple('BioAssembly', 'desc chains transforms')
+    Returns:
+        moldesign.Molecule: parsed molecule
+    """
+    raise NotImplementedError
+
+    # First, get the structure
+    parser = Bio.PDB.MMCIFParser()
+    struc = parser.get_structure('no name', f)
+    mol = biopy_to_mol(struc)
+    return mol
 
 
 def parse_pdb(f):
-    """Parse a PDB file (using the Biopython parser), assign bonds, and return a molecule
+    """Parse a PDB file (using the Biopython parser) and return the basic structure
+
+    Note:
+        This structure will be missing some key data - most notably bonds, but also
+        any biomolecular assembly information. Therefore, our default parser combines
+        this routine with a few other methods to create the final Molecule object
+
+    See also:
+        moldesign.fileio.read_pdb
 
     Args:
         f (file): file-like object containing the PDB file
@@ -38,40 +70,6 @@ def parse_pdb(f):
     parser = Bio.PDB.PDBParser()
     struc = parser.get_structure('no name', f)
     mol = biopy_to_mol(struc)
-
-    # Next, assign standard biopolymer bonds
-    for chain in mol.chains:
-        chain.assign_biopolymer_bonds()
-    for residue in mol.residues:
-        try:
-            residue.assign_template_bonds()
-        except KeyError:
-            print ('WARNING: failed to assign bonds for residue %s; use '
-                   '``residue.assign_distance.bonds`` to guess the topology') % str(residue)
-
-    # Get biomolecular assembly info
-    f.seek(0)
-    assemblies = get_assemblies(f)
-    if assemblies:
-        # Don't warn if the only assembly is the asymmetric unit
-        if len(assemblies) > 1 or len(assemblies.values()[0].transforms) > 1:
-            print "WARNING: This PDB file contains the following biomolecular assemblies:"
-            for name, asm in assemblies.iteritems():
-                print 'WARNING: Assembly "%s": %d copies of chains %s' % (
-                    name, len(asm.transforms), ', '.join(asm.chains))
-                print 'WARNING: Use ``mdt.build_assembly([molecule],[assembly_name])``' \
-                      ' to build one of the above assemblies'
-        mol.properties.bioassemblies = assemblies
-
-    # Finally, parse the CONECT records
-    conect_graph = get_conect_records(f)
-    serials = {atom.pdbindex: atom for atom in mol.atoms}
-    for atomserial, nbrs in conect_graph.iteritems():
-        atom = serials[atomserial]
-        for nbrserial, order in nbrs.iteritems():
-            nbr = serials[nbrserial]
-            mol.newbond(atom, nbr, order)
-
     return mol
 
 
@@ -115,100 +113,70 @@ def biopy_to_mol(struc):
                         name=struc.get_full_id()[0])
 
 
-def get_conect_records(pdbfile):
-    """Parse a PDB file, return CONECT records
-
-    Bond orders are assigned as 1 by default. Repeated CONECT records are interpreted as
-    higher order bonds.
+def get_mmcif_assemblies(fileobj):
+    """Parse an mmCIF file, return biomolecular assembly specifications
 
     Args:
-        pdbfile (file): file-like object
-
-    Example:
-        > CONECT   1   2   3
-        > CONECT   1   2
-        > CONECT   2   1   1
-        > CONECT   3   1
-        These records are interpreted as a double-bond between atoms 1 and 2
-        and a single bond between atoms 1 and 3
-
-    Note:
-        This only returns the covalent CONECT records (the first 4 entries) - it doesn't
-        return salt bridges or hydrogen bonds
+        fileobj (file-like): File-like object for the PDB file
+            (this object will be rewound before returning)
 
     Returns:
-        dict: CONECT records using serial numbers -
-             ``{serial1: {serial2:order. serial3:order, }, ...}``
+        Mapping[str, BioAssembly]: dict mapping assembly ids to BioAssembly instances
     """
-    conect = {}
-    for line in pdbfile:
-        fields = line.split()
-        if len(fields) == 0: continue
-        if fields[0] != 'CONECT': continue
-
-        atombonds = conect.setdefault(int(fields[1]), {})
-        for f in fields[2:6]:  # TODO: check the end bound
-            serial = int(f)
-            if serial not in atombonds:
-                atombonds[serial] = 0
-            atombonds[serial] += 1
-    return conect
-
-
-def get_assemblies(fileobj):
+    mmcdata = Bio.PDB.MMCIF2Dict.MMCIF2Dict(fileobj)
+    fileobj.seek(0)  # rewind for future access
+
+    if '_pdbx_struct_assembly.id' not in mmcdata:
+        return {}  # no assemblies present
+
+    # Get assembly metadata
+    ids = mmcdata['_pdbx_struct_assembly.id']
+    details = mmcdata['_pdbx_struct_assembly.details']
+    chains = mmcdata['_pdbx_struct_assembly_gen.asym_id_list']
+    opers = mmcdata['_pdbx_struct_assembly_gen.oper_expression']
+    transform_ids = mmcdata['_pdbx_struct_oper_list.id']
+
+    # Get matrix transformations
+    tmat = np.zeros((4, 4)).tolist()
+    for i in xrange(3):  # construct displacement vector
+        tmat[i][3] = mmcdata['_pdbx_struct_oper_list.vector[%d]' % (i+1)]
+    for i, j in itertools.product(xrange(0, 3), xrange(0, 3)):  # construct rotation matrix
+        tmat[i][j] = mmcdata['_pdbx_struct_oper_list.matrix[%d][%d]' % (i+1, j+1)]
+    transforms = _make_transform_dict(tmat, transform_ids)
+
+    # Make sure it's a list
+    if not isinstance(ids, list):
+        ids = [ids]
+        details = [details]
+        chains = [chains]
+        opers = [opers]
+
+    # now create the assembly specifications
     assemblies = {}
-    lineiter = iter(fileobj)
-    while True:  # first, search for assembly transformations
-        line = lineiter.next()
-        fields = line.split()
-
-        # Conditions that indicate we're past the "REMARK 350" section
-        if fields[0] in ('ATOM', 'HETATM', 'CONECT'):
-            break
-        if fields[0] == 'REMARK' and int(fields[1]) > 350:
-            break
-
-        # look for start of a assembly transformation, i.e. "REMARK 350 BIOMOLECULE: [name]  "
-        if fields[:3] == 'REMARK 350 BIOMOLECULE:'.split():
-            assembly_name = fields[-1]
-            assemblies[assembly_name] = _read_assembly(lineiter)
+    for id, detail, chainlist, operlist in zip(ids, details, chains, opers):
+        assert id not in assemblies
+        transforms = [transforms[i] for i in operlist.split(',')]
+        assemblies[id] = BioAssembly(detail, chainlist.split(','), transforms)
 
     return assemblies
 
 
-def _read_assembly(lineiter):
-
-    # First, there's description lines: "REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: OCTAMERIC"
-    description_lines = []
-    line = lineiter.next()
-    fields = line.split()
-    while fields[:7] != 'REMARK 350 APPLY THE FOLLOWING TO CHAINS:'.split():
-        description_lines.append(line[len('REMARK 350 '):])
-        line = lineiter.next()
-        fields = line.split()
-    description = (''.join(description_lines)).strip()
-
-    # Next, we get the chains in this assembly: "REMARK 350 APPLY THE FOLLOWING TO CHAINS:  C, D"
-    assert fields[:7] == 'REMARK 350 APPLY THE FOLLOWING TO CHAINS:'.split()
-    chain_names = [x.rstrip(',') for x in fields[7:]]
-    transforms = []
-
-    while True:  # loop over each assembly transformation
-        # example: "REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000 "
-        t = np.zeros((4, 4))
-        t[3, 3] = 1.0
-
-        for idim in xrange(3):
-            line = lineiter.next()
-            fields = line.split()
-            if idim == 0 and len(fields) == 2:
-                return BioAssembly(description, chain_names, transforms)
-
-            assert int(fields[3]) == len(transforms)+1
-            assert fields[2] == ('BIOMT%d' % (idim+1))
-            t[idim, :] = map(float, fields[4:8])
-
-        transforms.append(t)
+def _make_transform_dict(tmat, transform_ids):
+    if isinstance(transform_ids, list):
+        for i, j in itertools.product(xrange(0, 3), xrange(0, 4)):
+            tmat[i][j] = map(float, tmat[i][j])
+        tmat[3][3] = [1.0]*len(transform_ids)
+        tmat[3][0] = tmat[3][1] = tmat[3][2] = [0.0]*len(transform_ids)
+        tmat = np.array(tmat)
+        transforms = {id: tmat[:, :, i] for i, id in enumerate(transform_ids)}
+    else:
+        for i, j in itertools.product(xrange(0, 4), xrange(0, 4)):
+            tmat[i][j] = float(tmat[i][j])
+        tmat[3][3] = 1.0
+        tmat = np.array(tmat)
+        transforms = {transform_ids: tmat}
+
+    return transforms
 
 
 
diff --git a/moldesign/tools/README.md b/moldesign/tools/README.md
new file mode 100644
index 0000000..998b84e
--- /dev/null
+++ b/moldesign/tools/README.md
@@ -0,0 +1,5 @@
+## Tools subpackage
+
+
+The `moldesign.tools` subpackage collects functions for manipulating 
+and building molecules
\ No newline at end of file
diff --git a/moldesign/tools/__init__.py b/moldesign/tools/__init__.py
new file mode 100644
index 0000000..20f3710
--- /dev/null
+++ b/moldesign/tools/__init__.py
@@ -0,0 +1,7 @@
+def toplevel(o):
+    __all__.append(o.__name__)
+    return o
+__all__ = []
+
+from .topology import *
+from .build import *
\ No newline at end of file
diff --git a/moldesign/tools/build.py b/moldesign/tools/build.py
new file mode 100644
index 0000000..7fcb7ad
--- /dev/null
+++ b/moldesign/tools/build.py
@@ -0,0 +1,81 @@
+# Copyright 2016 Autodesk Inc.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+import string
+
+import moldesign as mdt
+import moldesign.molecules
+
+from moldesign.interfaces.ambertools import build_bdna
+
+from . import toplevel, __all__ as _pkgall
+
+_pkgall.append('build_bdna')
+
+
+@toplevel
+def build_assembly(mol, assembly_name):
+    """ Create biological assembly using a bioassembly specification.
+
+    This routine builds a biomolecular assembly using the specification from a PDB header (if
+    present, this data can be found in the  "REMARK 350" lines in the PDB file). Assemblies are
+    author-assigned structures created by copying, translating, and rotating a subset of the
+    chains in the PDB file.
+
+    See Also:
+        http://pdb101.rcsb.org/learn/guide-to-understanding-pdb-data/biological-assemblies
+
+    Args:
+        mol (moldesign.Molecule): Molecule with assembly data (assembly data will be created by the
+            PDB parser at ``molecule.properties.bioassembly``)
+        assembly_name (str OR int): id of the biomolecular assembly to build.
+
+    Returns:
+        mol (moldesign.Molecule): molecule containing the complete assembly
+
+    Raises:
+        AttributeError: If the molecule does not contain any biomolecular assembly data
+        KeyError: If the specified assembly is not present
+    """
+    if isinstance(assembly_name, int): assembly_name = str(assembly_name)
+
+    if 'bioassemblies' not in mol.properties:
+        raise AttributeError('This molecule does not contain any biomolecular assembly data')
+    try:
+        asm = mol.properties.bioassemblies[assembly_name]
+    except KeyError:
+        raise KeyError(('The specified assembly name ("%s") was not found. The following '
+                        'assemblies are present: %s') %
+                       (assembly_name,
+                        ', '.join(mol.properties.bioassemblies.keys())))
+
+    # Make sure each chain gets a unique name - up to all the letters in the alphabet, anyway
+    used_chain_names = set()
+    alpha = iter(string.ascii_uppercase)
+
+    # Create the new molecule by copying, transforming, and renaming the original chains
+    all_atoms = moldesign.molecules.atomcollections.AtomList()
+    for i, t in enumerate(asm.transforms):
+        for chain_name in asm.chains:
+            chain = mol.chains[chain_name].copy()
+            chain.transform(t)
+
+            while chain.name in used_chain_names:
+                chain.name = alpha.next()
+            used_chain_names.add(chain.name)
+            chain.pdbname = chain.pdbindex = chain.name
+            all_atoms.extend(chain.atoms)
+    newmol = mdt.Molecule(all_atoms,
+                          name="%s (bioassembly %s)" % (mol.name, assembly_name))
+    return newmol
\ No newline at end of file
diff --git a/moldesign/tools.py b/moldesign/tools/topology.py
similarity index 94%
rename from moldesign/tools.py
rename to moldesign/tools/topology.py
index bb3acde..45dac95 100644
--- a/moldesign/tools.py
+++ b/moldesign/tools/topology.py
@@ -18,22 +18,18 @@
 import moldesign as mdt
 from moldesign import units as u
 
+from . import toplevel, __all__ as _pkgall
+
 from moldesign.interfaces.openbabel import add_hydrogen, guess_bond_orders
 from moldesign.interfaces.pdbfixer_interface import mutate, add_water
 from moldesign.interfaces.ambertools import assign_forcefield, parameterize
 from moldesign.interfaces.ambertools import calc_am1_bcc_charges, calc_gasteiger_charges
 
-
-__all__ = ('add_hydrogen guess_bond_orders mutate add_water'
-           ' assign_forcefield parameterize').split()
-
-
-def exports(o):
-    __all__.append(o.__name__)
-    return o
+_pkgall.extend(('add_hydrogen guess_bond_orders mutate add_water'
+                ' assign_forcefield parameterize calc_am1_bcc_charges calc_gasteiger_charges').split())
 
 
-@exports
+@toplevel
 def assign_formal_charges(mol, ignore_nonzero=True):
     """ Assign formal charges to C,N,O,F atoms in this molecule based on valence
 
@@ -111,7 +107,7 @@ def fail():  # reset all charges before raising exception
             mol.charge += newcharge * u.q_e - atom.formal_charge
             atom.formal_charge = newcharge * u.q_e
 
-@exports
+@toplevel
 def clean_pdb(mol):
     """ Attempt to clean up a molecule from PDB format that may be missing data
 
diff --git a/moldesign/viewer/viewer3d.py b/moldesign/viewer/viewer3d.py
index 92f4aab..5fa7771 100644
--- a/moldesign/viewer/viewer3d.py
+++ b/moldesign/viewer/viewer3d.py
@@ -113,20 +113,13 @@ def autostyle(self, render=True):
                 self.stick(atoms=stick_atoms, render=False)
 
         # Deal with unbonded atoms (they only show up in VDW rep)
-        if self.mol.num_atoms > 1000:
-            print 'WARN: large structure; waters not shown by default.'
-            lone = [atom for atom in self.mol.atoms if
-                    atom.num_bonds == 0 and atom.residue.type != 'water']
-            self.hide(atoms=[atom for atom in self.mol.atoms if atom.num_bonds == 0 and
-                             atom.residue.type == 'water'])
-        else:
-            self.show_unbonded()
-
-        if render: self.render()
+        if self.mol.num_atoms < 1000:
+            lone = [atom for atom in self.mol.atoms if atom.num_bonds == 0]
+            if lone:
+                self.vdw(atoms=lone, render=False, radius=0.5)
 
-    def show_unbonded(self, radius=0.5):
-        lone = [atom for atom in self.mol.atoms if atom.num_bonds == 0]
-        if lone: self.vdw(atoms=lone, render=False, radius=radius)
+        if render:
+            self.render()
 
     @staticmethod
     def _atoms_to_json(atomlist):

From 83c25d082cff6e5ad1fe703d042f369efae03ba0 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Mon, 15 Aug 2016 11:33:17 -0700
Subject: [PATCH 15/64] Improve residue and HETATM handling.

 - PDB files produced by OpenBabel (the default) now have HetAtoms and the correct serial numbers for atoms
 - Add "ion" residue types and handle their formal charge assignment
 - Add residue.is_standard_residue for the purposes of determining HETATM records
 - More flexible residue.next_residue, residue.prev_residue methods can handle some non-standard amino acids and DNA bases
 - Add chain-level @properties "type" (classifies the biopolymer type) and properties to find polymer termini
---
 moldesign/data.py                 |  40 +++++++--
 moldesign/fileio.py               |  10 ++-
 moldesign/interfaces/openbabel.py |   4 +-
 moldesign/molecules/biounits.py   | 136 ++++++++++++++++++++++++------
 moldesign/tools/topology.py       |  69 ++++++---------
 5 files changed, 183 insertions(+), 76 deletions(-)

diff --git a/moldesign/data.py b/moldesign/data.py
index 60ec0f6..a4ebea1 100644
--- a/moldesign/data.py
+++ b/moldesign/data.py
@@ -71,21 +71,21 @@
                         "HO5' HO3'").split()),
              'protein': set("N CA C O OXT H HA HA2 HA3 H2 H3".split())}
 
-RESTYPES = dict(
-    protein=set(('ALA ARG ASN ASP ASX CYS GLU GLN GLX GLY HIS ILE LEU LYS MET ' +
-                 'PHE PRO SER THR TRP TYR VAL').split()),
-    water={'HOH', 'H2O'},
-    solvent=set(),
-    dna=set(DBASES),
-    rna=set(RBASES),
-    unknown=set())
-
 RESIDUE_ONE_LETTER = dict(ALA="A", ASX="B", CYS="C", ASP="D",
                           GLU="E", PHE="F", GLY="G", HIS="H", ILE="I",
                           LYS="K", LEU="L", MET="M", ASN="N", PRO="P",
                           GLN="Q", ARG="R", SER="S", THR="T", VAL="V",
                           TRP="W", XAA="X", TYR="Y", GLX="Z")
 
+BIOPOLYMER_TYPES = set('dna rna protein'.split())
+
+CHAIN_MONOMER_NAMES = {'dna': 'dna base',
+                       'protein': 'amino acid',
+                       'unkonwn': 'small molecule',
+                       'water': 'water',
+                       'solvent': 'solvent',
+                       'ion': 'ion'}
+
 # This is a very big dict, so we load it as a compressed database
 _bondfilename = os.path.join(PACKAGEPATH, '_static_data/residue_bonds')
 RESIDUE_BONDS = utils.CompressedJsonDbm(_bondfilename, 'r', dbm=utils.ReadOnlyDumb)
@@ -126,6 +126,28 @@
     'T': 'Thymine',
     'U': 'Uracil'}
 
+IONS = {'NA': 'Na+',
+        'K': 'K+',
+        'MG': 'Mg+2',
+        'CA': 'Ca+2',
+        'F': 'F-',
+        'Cl': 'Cl-',
+        'Br': 'Br-',
+        'I': 'I-'}
+
+RESTYPES = dict(
+    protein=set(AMINO_NAMES),
+    water={'HOH', 'H2O'},
+    solvent=set(),
+    dna=set(DBASES),
+    rna=set(RBASES),
+    unknown=set(),
+    ions=set(IONS))
+
+RESIDUE_TYPES = {}
+for typename, namelist in RESTYPES.iteritems():
+    for resname in namelist: RESIDUE_TYPES[resname] = typename
+
 RESIDUE_DESCRIPTIONS = dict(AMINO_NAMES)
 for base, name in AMINO_NAMES.iteritems():
     RESIDUE_DESCRIPTIONS['N' + name] = name + ' (N-terminal)'
diff --git a/moldesign/fileio.py b/moldesign/fileio.py
index bc6b77e..ff09b3b 100644
--- a/moldesign/fileio.py
+++ b/moldesign/fileio.py
@@ -101,7 +101,15 @@ def write(obj, filename=None, format=None, mode='w'):
     Returns:
         str: if filename is none, return the output file as a string (otherwise returns ``None``)
     """
-    # TODO: handle writing and return file-like objects
+    # TODO: handle writing and returning file-like objects instead of strings
+
+    # lets users call mdt.write(obj, 'pdb') and get a string (without needing the "format" keyword
+    if (format is None and
+                filename is not None and
+                len(filename) < 5 and
+                '.' not in filename):
+        filename, format = None, filename
+
     format, compression = _get_format(filename, format)
 
     # First, create an object to write to (either file handle or file-like buffer)
diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index 2c343ae..aec5690 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -193,7 +193,7 @@ def mol_to_pybel(mdtmol):
         obatom = obmol.NewAtom()
         obatom.SetAtomicNum(atom.atnum)
         atommap[atom] = obatom
-        pos = atom.position.to('angstrom')._magnitude
+        pos = atom.position.value_in(u.angstrom)
         obatom.SetVector(*pos)
 
         if atom.residue and atom.residue not in resmap:
@@ -206,7 +206,9 @@ def mol_to_pybel(mdtmol):
             obres = resmap[atom.residue]
 
         obres.AddAtom(obatom)
+        obres.SetHetAtom(obatom, not atom.residue.is_standard_residue)
         obres.SetAtomID(obatom, atom.name)
+        obres.SetSerialNum(obatom, atom.pdbindex)
 
     for atom in mdtmol.bond_graph:
         a1 = atommap[atom]
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index c62862f..f8d353e 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -11,6 +11,8 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
+import collections
+
 import moldesign as mdt
 from moldesign import data, utils
 
@@ -276,24 +278,23 @@ def is_monomer(self):
 
     @property
     def _is_ending_residue(self):
-        """bool: this is the last residue in the chain"""
-        for otherres in self.molecule.residues[self.index+1:]:
-            if otherres.chain != self.chain:
-                return True
-            elif otherres.type == self.type:
-                return False
-        return True
+        """bool: this is the last residue in a polymer"""
+        try:
+            nextres = self.next_residue
+        except StopIteration:
+            return True
+        else:
+            return False
 
     @property
     def _is_starting_residue(self):
-        """bool: this is the first residue of its type in the chain"""
-        for otherres in self.molecule.residues[self.index-1::-1]:
-            if otherres.chain != self.chain:
-                return True
-            elif otherres.type == self.type:
-                return False
-
-        return True
+        """bool: this is the first residue in a polymer"""
+        try:
+            prevres = self.prev_residue
+        except StopIteration:
+            return True
+        else:
+            return False
 
     def assign_template_bonds(self):
         """Assign bonds from bioresidue templates.
@@ -351,9 +352,9 @@ def next_residue(self):
             NotImplementedError: If we don't know how to deal with this type of biopolymer
             StopIteration: If there isn't a next residue (i.e. it's a 3'- or C-terminus)
         """
-        if self.type == 'protein':
+        if self.chain.type == 'protein':
             return self._get_neighbor('C', 'C-terminus')
-        elif self.type == 'dna':
+        elif self.chain.type == 'dna':
             return self._get_neighbor("O3'", "3' end")
         else:
             raise NotImplementedError('We only deal with dna and amino acids right now')
@@ -367,9 +368,9 @@ def prev_residue(self):
             NotImplementedError: If we don't know how to deal with this type of biopolymer
             StopIteration: If there isn't a previous residue (i.e. it's a 5'- or N-terminus)
         """
-        if self.type == 'protein':
+        if self.chain.type == 'protein':
             return self._get_neighbor('N', 'N-terminus')
-        elif self.type == 'dna':
+        elif self.chain.type == 'dna':
             return self._get_neighbor("P", "5' end")
         else:
             raise NotImplementedError('We only deal with dna and amino acids right now')
@@ -396,10 +397,7 @@ def resname(self, val):
     @property
     def type(self):
         """str: Classification of the residue (protein, solvent, dna, water, unknown)"""
-        for restype, names in data.RESTYPES.iteritems():
-            if self.pdbname in names:
-                return restype
-        return 'unknown'
+        return data.RESIDUE_TYPES.get(self.resname, 'unknown')
 
     @property
     def code(self):
@@ -439,6 +437,23 @@ def sidechain(self):
             self._sidechain = [atom for atom in self if atom not in bb]
         return self._sidechain
 
+    @property
+    def is_standard_residue(self):
+        """ bool: this residue is a "standard residue" for the purposes of a PDB entry.
+
+        In PDB files, this will be stored using 'ATOM' if this is a standard residue
+        and 'HETATM' records if not.
+
+        Note:
+            We currently define "standard" residues as those whose 3 letter residue code appears in
+            the ``moldesign.data.RESIDUE_DESCRIPTIONS`` dictionary. Although this seems to work
+            well, we'd welcome a PR with a less hacky method.
+
+        References:
+            PDB format guide: http://www.wwpdb.org/documentation/file-format
+        """
+        return self.resname in mdt.data.RESIDUE_DESCRIPTIONS
+
     def __str__(self):
         return 'Residue %s (index %d, chain %s)' % (self.name, self.index,
                                                     self.chain.name)
@@ -479,7 +494,6 @@ def markdown_summary(self):
 
         return '
    '.join(lines)
 
-
 @toplevel
 class Chain(Entity):
     """ Biomolecular chain class - its children are almost always residues.
@@ -493,6 +507,52 @@ def __init__(self, pdbname=None, **kwargs):
         super(Chain, self).__init__(pdbname=pdbname, **kwargs)
         if self.name is None: self.name = self.pdbname
         if self.pdbindex is not None: self.pdbindex = self.pdbname
+        self._type = None
+
+        self._5p_end = self._3p_end = self._n_terminal = self._c_terminal = None
+
+    @property
+    def type(self):
+        """ str: the type of chain - protein, DNA, solvent, etc.
+
+        This field returns the type of chain, classified by the following rules:
+        1) If the chain contains only one type of residue, it is given that classification
+           (so a chain containing only ions has type "ion"
+        2) If the chain contains a biopolymer + ligands and solvent, it is classified as a
+           biopolymer (i.e. 'protein', 'dna', or 'rna'). This is the most common case with .pdb
+           files from the PDB.
+        3) If the chain contains multiple biopolymer types, it will be given a hybrid classification
+           (e.g. 'dna/rna', 'protein/dna') - this is rare!
+        4) If it contains multiple kinds of non-biopolymer residues, it will be called "solvent"
+           (if all non-bio residues are water/solvent/ion) or given a hybrid name as in 3)
+        """
+        if self._type is None:
+
+            counts = collections.Counter(x.type for x in self.residues)
+            unique_types = sum(bool(v) for v in counts.itervalues())
+            if unique_types == 1:
+                if self.num_residues == 1:
+                    self._type = data.CHAIN_MONOMER_NAMES[self.residues[0].type]
+                else:
+                    self._type = self.residues[0].type
+
+            else:
+                polymer_types = sum(bool(counts[t]) for t in data.BIOPOLYMER_TYPES)
+                if polymer_types == 1:  # the most common case - a polymer + solvent/ligands
+                    for residue in self.residues:
+                        if residue.type in data.BIOPOLYMER_TYPES: break
+                    else:
+                        assert False, "No biopolymer found but polymer_types==1"
+                    self._type = residue.type
+
+                elif polymer_types > 1:  # for rare cases, e.g. "DNA/RNA/PROTEIN"
+                    self._type = '/'.join(k for k in data.BIOPOLYMER_TYPES if counts[k])
+                elif polymer_types == 0:
+                    if counts['unknown'] > 0:  # some molecule + solvent
+                        self._type = '/'.join(k for k in counts if counts[k])
+                    else:  # just solvent
+                        self._type = 'solvent'
+        return self._type
 
     def to_json(self):
         js = mdt.chemjson.jsonify(self, 'index name pdbindex'.split())
@@ -518,6 +578,34 @@ def add(self, residue, **kwargs):
 
         return super(Chain, self).add(residue, **kwargs)
 
+    def _get_chain_end(self, restype, selfattr, test):
+        currval = getattr(self, selfattr)
+        if currval is None or not getattr(currval, test):
+            for residue in self.residues:
+                if residue.type != restype:
+                    continue
+                if getattr(residue, test):
+                    setattr(self, selfattr, residue)
+                    break
+        return getattr(self, selfattr)
+
+    @property
+    def c_terminal(self):
+        return self._get_chain_end('protein', '_c_terminal', 'is_c_terminal')
+
+    @property
+    def n_terminal(self):
+        return self._get_chain_end('protein', '_n_terminal', 'is_n_terminal')
+
+    @property
+    def fiveprime_end(self):
+        return self._get_chain_end('dna', '_5p_end', 'is_5prime_end')
+
+    @property
+    def threeprime_end(self):
+        return self._get_chain_end('dna', '_3p_end', 'is_3prime_end')
+
+
     def assign_biopolymer_bonds(self):
         """Connect bonds between residues in this chain.
 
diff --git a/moldesign/tools/topology.py b/moldesign/tools/topology.py
index 45dac95..3775f3e 100644
--- a/moldesign/tools/topology.py
+++ b/moldesign/tools/topology.py
@@ -28,6 +28,21 @@
 _pkgall.extend(('add_hydrogen guess_bond_orders mutate add_water'
                 ' assign_forcefield parameterize calc_am1_bcc_charges calc_gasteiger_charges').split())
 
+ATNUM_VALENCE_CHARGE = {6: {3: -1, 4: 0},
+                        7: {2: -1, 3: 0, 4: 1},
+                        8: {1: -1, 2: 0, 3: 1},
+                        9: {1: 0, 2: 1}}
+
+ION_CHARGE = {1: 1,  # H
+              11: 1,  # Na+
+              19: 1,  # K+
+              12: 2,  # Mg 2+
+              20: 2,  # Ca 2+
+              9: -1,  # F-
+              17: -1,  # Cl-
+              35: -1,  # Br-
+              53: -1}  # I-
+
 
 @toplevel
 def assign_formal_charges(mol, ignore_nonzero=True):
@@ -51,57 +66,29 @@ def assign_formal_charges(mol, ignore_nonzero=True):
     """
     from moldesign.exceptions import UnhandledValenceError
 
+    # TODO: scrape formal charge data from the PDB chem comp dictionary
+
     # cache these values in case we fail to assign charges
     totalcharge = mol.charge
     oldcharges = [atom.formal_charge for atom in mol.atoms]
 
-    def fail():  # reset all charges before raising exception
-        for oldcharge, a in zip(oldcharges, mol.atoms):
-            a.oldcharge = oldcharge
-        mol.charge = totalcharge
-        raise UnhandledValenceError(atom)
-
     for atom in mol.atoms:
-        if ignore_nonzero and atom.formal_charge != 0: continue
+        if ignore_nonzero and atom.formal_charge != 0:
+            continue
 
         v = atom.valence
         newcharge = None
 
-        if atom.atnum == 6:
-            if v == 3:
-                newcharge = -1
-            elif v == 4:
-                newcharge = 0
-            else:
-                fail()
-
-        elif atom.atnum == 7:
-            if v == 2:
-                newcharge = -1
-            elif v == 3:
-                newcharge = 0
-            elif v == 4:
-                newcharge = 1
-            else:
-                fail()
-
-        elif atom.atnum == 8:
-            if v == 1:
-                newcharge = -1
-            elif v == 2:
-                newcharge = 0
-            elif v == 3:
-                newcharge = 1
-            else:
-                fail()
-
-        elif atom.atnum == 9:
-            if v == 1:
-                newcharge = 0
-            elif v == 2:
-                newcharge = 1
+        if atom.atnum in ATNUM_VALENCE_CHARGE:
+            if v in ATNUM_VALENCE_CHARGE[atom.atnum]:
+                newcharge = ATNUM_VALENCE_CHARGE[atom.atnum][v]
             else:
-                fail()
+                for oldcharge, a in zip(oldcharges, mol.atoms):
+                    a.oldcharge = oldcharge
+                mol.charge = totalcharge
+                raise UnhandledValenceError(atom)
+        elif atom in ION_CHARGE and v == 0:
+            newcharge = ION_CHARGE[atom.atnum]
 
         if newcharge is not None:
             mol.charge += newcharge * u.q_e - atom.formal_charge

From a46af3ccd2a96a2a4a4642dba95659defb442624 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Mon, 15 Aug 2016 14:08:45 -0700
Subject: [PATCH 16/64] Cleanup from recent changes

---
 moldesign/interfaces/ambertools.py          |   2 +-
 moldesign/interfaces/biopython_interface.py |  22 +-
 moldesign/interfaces/openbabel.py           |   5 +-
 moldesign/interfaces/opsin_interface.py     |   6 +-
 moldesign/molecules/__init__.py             |   2 +
 moldesign/molecules/biounits.py             | 497 --------------------
 6 files changed, 21 insertions(+), 513 deletions(-)

diff --git a/moldesign/interfaces/ambertools.py b/moldesign/interfaces/ambertools.py
index bbffb5e..d855075 100644
--- a/moldesign/interfaces/ambertools.py
+++ b/moldesign/interfaces/ambertools.py
@@ -88,7 +88,7 @@ def _antechamber_calc_charges(mol, ambname, chargename, kwargs):
     charge = utils.if_not_none(mol.charge, 0)
     command = 'antechamber -fi pdb -i mol.pdb -fo mol2 -o out.mol2 -c %s -an n'%ambname
     if charge != 0:
-        command += ' -nc %d'%charge
+        command += ' -nc %d'%charge.value_in(u.q_e)
 
     def finish_job(job):
         """Callback to complete the job"""
diff --git a/moldesign/interfaces/biopython_interface.py b/moldesign/interfaces/biopython_interface.py
index 556c0d7..cb61422 100644
--- a/moldesign/interfaces/biopython_interface.py
+++ b/moldesign/interfaces/biopython_interface.py
@@ -24,7 +24,7 @@
 
 
 def parse_mmcif(f):
-    """Parse an mmCIF file (using the Biopython parser), assign bonds, and return a molecule
+    """Parse an mmCIF file (using the Biopython parser) and return a molecule
 
     Note:
         This routine is not currently called by any part of the user-facing API! The
@@ -37,13 +37,7 @@ def parse_mmcif(f):
     Returns:
         moldesign.Molecule: parsed molecule
     """
-    raise NotImplementedError
-
-    # First, get the structure
-    parser = Bio.PDB.MMCIFParser()
-    struc = parser.get_structure('no name', f)
-    mol = biopy_to_mol(struc)
-    return mol
+    return _parse_file(f, Bio.PDB.MMCIFParser)
 
 
 def parse_pdb(f):
@@ -66,8 +60,11 @@ def parse_pdb(f):
     # TODO: this needs to handle strings and streams
     # TODO: deal with alternate locations
 
-    # First, get the structure
-    parser = Bio.PDB.PDBParser()
+    return _parse_file(f, Bio.PDB.PDBParser)
+
+
+def _parse_file(f, parser_type):
+    parser = parser_type()
     struc = parser.get_structure('no name', f)
     mol = biopy_to_mol(struc)
     return mol
@@ -75,7 +72,10 @@ def parse_pdb(f):
 
 def biopy_to_mol(struc):
     """Convert a biopython PDB structure to an MDT molecule.
-    Because Biopython doesn't assign bonds, assign connectivity using templates.
+
+    Note:
+        Biopython doesn't deal with bond data, so no bonds will be present
+        in the Molecule
 
     Args:
         struc (Bio.PDB.Structure.Structure): Biopython PDB structure to convert
diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index aec5690..42e4f02 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -30,7 +30,6 @@
 import moldesign as mdt
 from moldesign.compute.runsremotely import runsremotely
 import moldesign.molecules.atoms
-from moldesign.molecules import biounits
 from moldesign import units as u
 
 
@@ -281,7 +280,7 @@ def pybel_to_mol(pbmol, atom_names=True, **kwargs):
                 chain_id = backup_chain_names.pop()
                 print 'WARNING: assigned name %s to unnamed chain object @ %s' % (
                     chain_id, hex(chain_id_num))
-            chn = biounits.Chain(pdbname=str(chain_id))
+            chn = mdt.Chain(pdbname=str(chain_id))
             newchains[chain_id_num] = chn
         else:
             chn = newchains[chain_id_num]
@@ -289,7 +288,7 @@ def pybel_to_mol(pbmol, atom_names=True, **kwargs):
         if residx not in newresidues:
             # Create new residue
             pdb_idx = obres.GetNum()
-            res = biounits.Residue(pdbname=resname,
+            res = mdt.Residue(pdbname=resname,
                                    pdbindex=pdb_idx)
             newresidues[residx] = res
             chn.add(res)
diff --git a/moldesign/interfaces/opsin_interface.py b/moldesign/interfaces/opsin_interface.py
index 8b89e8a..1dc0e0f 100644
--- a/moldesign/interfaces/opsin_interface.py
+++ b/moldesign/interfaces/opsin_interface.py
@@ -29,4 +29,8 @@ def name_to_smiles(name,
                           name="opsin, %s" % name)
     mdt.uibase.display_log(job.get_display_object(), "opsin, %s"%name)
     job.wait()
-    return job.get_output('output.txt').read().strip()
+    smistring = job.get_output('output.txt').read().strip()
+    if not smistring:
+        raise ValueError('Could not parse chemical name "%s"' % name)
+    else:
+        return smistring
diff --git a/moldesign/molecules/__init__.py b/moldesign/molecules/__init__.py
index 8b08af2..b4ab73f 100644
--- a/moldesign/molecules/__init__.py
+++ b/moldesign/molecules/__init__.py
@@ -9,5 +9,7 @@ def toplevel(o):
 from .bonds import *
 from .atoms import *
 from .biounits import *
+from .residue import *
+from .chain import *
 from .molecule import *
 from .trajectory import *
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index f8d353e..4a8798e 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -170,500 +170,3 @@ class Instance(Entity):
     def __str__(self):
         return "biounit container (chains: %s) for molecule %s" % (', '.join(self.keys()), self.molecule.name)
 
-
-@toplevel
-class Residue(Entity):
-    """ A biomolecular residue - most often an amino acid, a nucleic base, or a solvent
-    molecule. In PDB structures, also often refers to non-biochemical molecules.
-
-    Its children are almost always residues.
-
-    Attributes:
-        parent (mdt.Molecule): the molecule this residue belongs to
-        chain (Chain): the chain this residue belongs to
-    """
-
-    def copy(self):
-        newatoms = super(Residue, self).copy()
-        return newatoms[0].residue
-    copy.__doc__ = Entity.copy.__doc__
-
-    def to_json(self):
-        js = mdt.chemjson.jsonify(self, 'index resname name pdbindex'.split())
-        js['chain'] = self.chain.index
-        js['atoms'] = [atom.index for atom in self.atoms]
-        return js
-
-    @utils.args_from(Entity)
-    def __init__(self, **kwargs):
-        """ Initialization
-        Args:
-            **kwargs ():
-        """
-        self.chain = kwargs.get('chain', None)
-        super(Residue, self).__init__(**kwargs)
-        if self.index is None and self.molecule is not None:
-            self.index = self.molecule.residues.index(self)
-        self.chainindex = None
-        self._backbone = None
-        self._sidechain = None
-        self._template_name = None
-        if self.name is None: self.name = self.pdbname + str(self.pdbindex)
-
-    def add(self, atom, key=None):
-        """Deals with atom name clashes within a residue - common for small molecules"""
-        if atom.residue is not None:
-            assert atom.residue is self, 'Atom already assigned to a residue'
-        atom.residue = self
-        if atom.chain is None:
-            atom.chain = self.chain
-        else:
-            assert atom.chain == self.chain, "Atom's chain does not match residue's chain"
-
-        if key is not None or atom.name not in self:
-            return super(Residue, self).add(atom, key=key)
-        else:
-            return super(Residue, self).add(atom, key='%s%s' % (atom.name, len(self)))
-    add.__doc__ = Entity.__doc__
-
-    @property
-    def is_n_terminal(self):
-        """bool: this is the last residue in a peptide
-
-        Raises:
-            ValueError: if this residue is not an amino acid
-        """
-        if self.type != 'protein':
-            raise ValueError('%s is not a recognized peptide monomer' % self)
-        return self._is_starting_residue
-
-    @property
-    def is_c_terminal(self):
-        """bool: this is the first residue in a peptide
-
-        Raises:
-            ValueError: if this residue is not an amino acid
-        """
-        if self.type != 'protein':
-            raise ValueError('%s is not a recognized peptide monomer' % self)
-        return self._is_ending_residue
-
-    @property
-    def is_5prime_end(self):
-        """bool: this is the first base in a strand
-
-        Raises:
-            ValueError: if this residue is not a DNA base
-        """
-        if self.type != 'dna':
-            raise ValueError('%s is not a recognized nucleic acid monomer' % self)
-        return self._is_starting_residue
-
-    @property
-    def is_3prime_end(self):
-        """bool: this is the last base in a strand
-
-        Raises:
-            ValueError: if this residue is not a DNA base
-        """
-        if self.type != 'dna':
-            raise ValueError('%s is not a recognized nucleic acid monomer' % self)
-        return self._is_ending_residue
-
-    @property
-    def is_monomer(self):
-        """bool: this residue is not part of a biopolymer
-        """
-        return self._is_ending_residue and self._is_starting_residue
-
-    @property
-    def _is_ending_residue(self):
-        """bool: this is the last residue in a polymer"""
-        try:
-            nextres = self.next_residue
-        except StopIteration:
-            return True
-        else:
-            return False
-
-    @property
-    def _is_starting_residue(self):
-        """bool: this is the first residue in a polymer"""
-        try:
-            prevres = self.prev_residue
-        except StopIteration:
-            return True
-        else:
-            return False
-
-    def assign_template_bonds(self):
-        """Assign bonds from bioresidue templates.
-
-        Only assigns bonds that are internal to this residue (does not connect different residues).
-        The topologies here assume pH7.4 and may need to be corrected for other pHs
-
-        See Also:
-            :ref:`moldesign.Chain.assign_biopolymer_bonds`
-
-        Raises:
-            ValueError: if ``residue.resname`` is not in bioresidue templates
-            KeyError: if an atom in this residue is not recognized """
-        try:
-            resname = self.resname
-            if self.type == 'protein':
-                if self.is_n_terminal:
-                    resname = self.resname + '_LSN3'  # the protonated form (with NH3+ on the end)
-                elif self.is_c_terminal:
-                    resname = self.resname + '_LEO2H'  # deprotonated form (COO-)
-                elif self.is_monomer:
-                    resname = self.resname + '_LFZW'  # free zwitterion form
-
-            bonds_by_name = data.RESIDUE_BONDS[resname]
-            self._template_name = resname
-        except KeyError:
-            if len(self) == 1:
-                print 'INFO: no bonds assigned to residue %s' % self
-                return
-            else:
-                raise ValueError("No bonding template for residue '%s'" % resname)
-
-        # intra-residue bonds
-        bond_graph = {atom: {} for atom in self}
-        for atom in self:
-            for nbrname, order in bonds_by_name.get(atom.name, {}).iteritems():
-                try:
-                    nbr = self[nbrname]
-                except KeyError:  # missing atom in this structure is normal (often hydrogen)
-                    pass
-                else:
-                    bond_graph[atom][nbr] = bond_graph[nbr][atom] = order
-
-        # copy bonds into the right structure (do this last to avoid mangling the graph)
-        for atom in bond_graph:
-            atom.bond_graph.update(bond_graph[atom])
-
-    @property
-    def next_residue(self):
-        """Residue:
-            The next residue in the chain (in the C-direction for proteins, 3'
-            direction for nucleic acids)
-
-        Raises:
-            NotImplementedError: If we don't know how to deal with this type of biopolymer
-            StopIteration: If there isn't a next residue (i.e. it's a 3'- or C-terminus)
-        """
-        if self.chain.type == 'protein':
-            return self._get_neighbor('C', 'C-terminus')
-        elif self.chain.type == 'dna':
-            return self._get_neighbor("O3'", "3' end")
-        else:
-            raise NotImplementedError('We only deal with dna and amino acids right now')
-
-    @property
-    def prev_residue(self):
-        """Residue: The next residue in the chain (in the N-direction for proteins, 5' direction for
-            nucleic acids)
-
-        Raises:
-            NotImplementedError: If we don't know how to deal with this type of biopolymer
-            StopIteration: If there isn't a previous residue (i.e. it's a 5'- or N-terminus)
-        """
-        if self.chain.type == 'protein':
-            return self._get_neighbor('N', 'N-terminus')
-        elif self.chain.type == 'dna':
-            return self._get_neighbor("P", "5' end")
-        else:
-            raise NotImplementedError('We only deal with dna and amino acids right now')
-
-    def _get_neighbor(self, atomname, name):
-        """Return the first residue found that's bound to the passed atom name
-        """
-        conn_atom = self[atomname]
-        for nbr in conn_atom.bond_graph:
-            if nbr.residue is not self:
-                return nbr.residue
-        else:
-            raise StopIteration('%s reached' % name)
-
-    @property
-    def resname(self):
-        """str: Synonym for pdbname"""
-        return self.pdbname
-
-    @resname.setter
-    def resname(self, val):
-        self.pdbname = val
-
-    @property
-    def type(self):
-        """str: Classification of the residue (protein, solvent, dna, water, unknown)"""
-        return data.RESIDUE_TYPES.get(self.resname, 'unknown')
-
-    @property
-    def code(self):
-        """str: one-letter amino acid code or two letter nucleic acid code, or '?' otherwise"""
-        return data.RESIDUE_ONE_LETTER.get(self.pdbname, '?')
-
-    @property
-    def atomnames(self):
-        """Residue: synonym for ```self``` for for the sake of readability:
-            ```molecule.chains['A'].residues[123].atomnames['CA']```
-        """
-        return self
-
-    @property
-    def backbone(self):
-        """ AtomList: all backbone atoms for nucleic and protein residues
-            (indentified using PDB names); returns None for other residue types
-        """
-        if self._backbone is None:
-            if self.type not in data.BACKBONES:
-                return None
-            self._backbone = AtomList()
-            for name in data.BACKBONES[self.type]:
-                try: self._backbone.append(self[name])
-                except KeyError: pass
-        return self._backbone
-
-    @property
-    def sidechain(self):
-        """ AtomList: all sidechain atoms for nucleic and protein residues
-            (defined as non-backbone atoms); returns None for other residue types
-        """
-        if self._sidechain is None:
-            if self.backbone is None:
-                return None
-            bb = set(self.backbone)
-            self._sidechain = [atom for atom in self if atom not in bb]
-        return self._sidechain
-
-    @property
-    def is_standard_residue(self):
-        """ bool: this residue is a "standard residue" for the purposes of a PDB entry.
-
-        In PDB files, this will be stored using 'ATOM' if this is a standard residue
-        and 'HETATM' records if not.
-
-        Note:
-            We currently define "standard" residues as those whose 3 letter residue code appears in
-            the ``moldesign.data.RESIDUE_DESCRIPTIONS`` dictionary. Although this seems to work
-            well, we'd welcome a PR with a less hacky method.
-
-        References:
-            PDB format guide: http://www.wwpdb.org/documentation/file-format
-        """
-        return self.resname in mdt.data.RESIDUE_DESCRIPTIONS
-
-    def __str__(self):
-        return 'Residue %s (index %d, chain %s)' % (self.name, self.index,
-                                                    self.chain.name)
-
-    def _repr_markdown_(self):
-        return self.markdown_summary()
-
-    def markdown_summary(self):
-        """ Markdown-formatted information about this residue
-
-        Returns:
-            str: markdown-formatted string
-        """
-        if self.molecule is None:
-            lines = ["
    Residue %s
    " % self.name]
-        else:
-            lines = ["
    Residue %s (index %d)
    " % (self.name, self.index)]
-
-        if self.type == 'protein':
-            lines.append('**Residue codes**: %s / %s' % (self.resname, self.code))
-        else:
-            lines.append("**Residue code**: %s" % self.resname)
-        lines.append('**Type**: %s' % self.type)
-        if self.resname in data.RESIDUE_DESCRIPTIONS:
-            lines.append('**Description**: %s'%data.RESIDUE_DESCRIPTIONS[self.resname])
-
-        lines.append('**
    Chain:** %s' % self.chain.name)
-        lines.append('**Sequence number**: %d' % self.pdbindex)
-        if self.molecule is not None:
-            lines.append("**Molecule**: %s" % self.molecule.name)
-
-        lines.append("**
    Number of atoms**: %s" % self.num_atoms)
-        if self.backbone:
-            lines.append("**Backbone atoms:** %s" % ', '.join(x.name for x in self.backbone))
-            lines.append("**Sidechain atoms:** %s" % ', '.join(x.name for x in self.sidechain))
-        else:
-            lines.append("**Atom:** %s" % ', '.join(x.name for x in self.atoms))
-
-        return '
    '.join(lines)
-
-@toplevel
-class Chain(Entity):
-    """ Biomolecular chain class - its children are almost always residues.
-
-    Attributes:
-        parent (mdt.Molecule): the molecule this residue belongs to
-        chain (Chain): the chain this residue belongs to
-    """
-    @utils.args_from(Entity)
-    def __init__(self, pdbname=None, **kwargs):
-        super(Chain, self).__init__(pdbname=pdbname, **kwargs)
-        if self.name is None: self.name = self.pdbname
-        if self.pdbindex is not None: self.pdbindex = self.pdbname
-        self._type = None
-
-        self._5p_end = self._3p_end = self._n_terminal = self._c_terminal = None
-
-    @property
-    def type(self):
-        """ str: the type of chain - protein, DNA, solvent, etc.
-
-        This field returns the type of chain, classified by the following rules:
-        1) If the chain contains only one type of residue, it is given that classification
-           (so a chain containing only ions has type "ion"
-        2) If the chain contains a biopolymer + ligands and solvent, it is classified as a
-           biopolymer (i.e. 'protein', 'dna', or 'rna'). This is the most common case with .pdb
-           files from the PDB.
-        3) If the chain contains multiple biopolymer types, it will be given a hybrid classification
-           (e.g. 'dna/rna', 'protein/dna') - this is rare!
-        4) If it contains multiple kinds of non-biopolymer residues, it will be called "solvent"
-           (if all non-bio residues are water/solvent/ion) or given a hybrid name as in 3)
-        """
-        if self._type is None:
-
-            counts = collections.Counter(x.type for x in self.residues)
-            unique_types = sum(bool(v) for v in counts.itervalues())
-            if unique_types == 1:
-                if self.num_residues == 1:
-                    self._type = data.CHAIN_MONOMER_NAMES[self.residues[0].type]
-                else:
-                    self._type = self.residues[0].type
-
-            else:
-                polymer_types = sum(bool(counts[t]) for t in data.BIOPOLYMER_TYPES)
-                if polymer_types == 1:  # the most common case - a polymer + solvent/ligands
-                    for residue in self.residues:
-                        if residue.type in data.BIOPOLYMER_TYPES: break
-                    else:
-                        assert False, "No biopolymer found but polymer_types==1"
-                    self._type = residue.type
-
-                elif polymer_types > 1:  # for rare cases, e.g. "DNA/RNA/PROTEIN"
-                    self._type = '/'.join(k for k in data.BIOPOLYMER_TYPES if counts[k])
-                elif polymer_types == 0:
-                    if counts['unknown'] > 0:  # some molecule + solvent
-                        self._type = '/'.join(k for k in counts if counts[k])
-                    else:  # just solvent
-                        self._type = 'solvent'
-        return self._type
-
-    def to_json(self):
-        js = mdt.chemjson.jsonify(self, 'index name pdbindex'.split())
-        js['residues'] = [res.index for res in self.residues]
-        return js
-
-    def copy(self):
-        newatoms = super(Chain, self).copy()
-        return newatoms[0].chain
-    copy.__doc__ = Entity.copy.__doc__
-
-    @property
-    def residues(self):
-        """Chain: synonym for 'self' to enhance readability,
-            e.g. ``molecule.chains['A'].residue[123]``"""
-        return self
-
-    def add(self, residue, **kwargs):
-        if residue.chain is None:
-            residue.chain = self
-        else:
-            assert residue.chain is self, "Residue is not a member of this chain"
-
-        return super(Chain, self).add(residue, **kwargs)
-
-    def _get_chain_end(self, restype, selfattr, test):
-        currval = getattr(self, selfattr)
-        if currval is None or not getattr(currval, test):
-            for residue in self.residues:
-                if residue.type != restype:
-                    continue
-                if getattr(residue, test):
-                    setattr(self, selfattr, residue)
-                    break
-        return getattr(self, selfattr)
-
-    @property
-    def c_terminal(self):
-        return self._get_chain_end('protein', '_c_terminal', 'is_c_terminal')
-
-    @property
-    def n_terminal(self):
-        return self._get_chain_end('protein', '_n_terminal', 'is_n_terminal')
-
-    @property
-    def fiveprime_end(self):
-        return self._get_chain_end('dna', '_5p_end', 'is_5prime_end')
-
-    @property
-    def threeprime_end(self):
-        return self._get_chain_end('dna', '_3p_end', 'is_3prime_end')
-
-
-    def assign_biopolymer_bonds(self):
-        """Connect bonds between residues in this chain.
-
-        See Also:
-            :ref:`moldesign.Residue.assign_template_bonds`
-
-        Raises:
-            ValueError: if ``residue.resname`` is not in bioresidue templates
-            KeyError: if an atom in this residue is not recognized """
-        residues = list(self)
-        residues.sort(key=lambda x: int(x.pdbindex))
-        bond_graph = {}
-        for ires in xrange(len(residues)-1):
-            r1 = residues[ires]
-            r2 = residues[ires+1]
-
-            # don't assign bonds unless these are contiguous bioresidues
-            if r1.pdbindex + 1 != r2.pdbindex:
-                continue
-            restype = r1.type
-            if r2.type != restype:
-                continue
-
-            # Create the bonds
-            if restype == 'protein':
-                bond_graph[r1['C']] = {r2['N']: 1}
-                bond_graph[r2['N']] = {r1['C']: 1}
-            elif restype == 'dna':
-                bond_graph[r1["O3'"]] = {r2['P']: 1}
-                bond_graph[r2['P']] = {r1["O3'"]: 1}
-            elif restype == 'rna':
-                raise NotImplementedError('RNA not yet implemented')
-
-        # copy bonds into the right structure (do this last to avoid mangling the graph)
-        for atom in bond_graph:
-            atom.bond_graph.update(bond_graph[atom])
-
-    @property
-    def sequence(self):
-        """str: this chain's residue sequence with one-letter residue codes
-        """
-        missing = '.'  # don't do this
-        outputs = []
-        last_idx = None
-        for res in sorted(self, key=lambda x: x.pdbindex):
-            if res.type not in ('protein', 'dna', 'rna'): continue
-            if last_idx is not None:
-                num_missing = res.pdbindex - last_idx - 1
-                if num_missing > 0:
-                    outputs.append(missing * (res.pdbindex - last_idx - 1))
-            if res.code != '?':
-                outputs.append(res.code)
-            else:
-                if len(outputs) > 0 and outputs[-1][-1] != ',':
-                    outputs.append(',')
-                outputs.append(res.pdbname + ',')
-            last_idx = res.pdbindex
-        return ''.join(outputs)
-
-    def __str__(self):
-        return 'Chain %s' % self.name

From 1ff619dacbd7682b23251d1a03a95ba1fd2adcce Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Mon, 15 Aug 2016 14:17:54 -0700
Subject: [PATCH 17/64] Give Residue and Chain their own source files

---
 moldesign/molecules/chain.py   | 252 +++++++++++++++++++++++
 moldesign/molecules/residue.py | 356 +++++++++++++++++++++++++++++++++
 2 files changed, 608 insertions(+)
 create mode 100644 moldesign/molecules/chain.py
 create mode 100644 moldesign/molecules/residue.py

diff --git a/moldesign/molecules/chain.py b/moldesign/molecules/chain.py
new file mode 100644
index 0000000..d471a52
--- /dev/null
+++ b/moldesign/molecules/chain.py
@@ -0,0 +1,252 @@
+# Copyright 2016 Autodesk Inc.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+import collections
+
+import moldesign as mdt
+from moldesign import utils, data
+
+from . import Entity, toplevel
+
+
+@toplevel
+class Chain(Entity):
+    """ Biomolecular chain class - its children are almost always residues.
+
+    Attributes:
+        parent (mdt.Molecule): the molecule this residue belongs to
+        chain (Chain): the chain this residue belongs to
+    """
+    @utils.args_from(Entity)
+    def __init__(self, pdbname=None, **kwargs):
+        super(Chain, self).__init__(pdbname=pdbname, **kwargs)
+        if self.name is None:
+            self.name = self.pdbname
+        if self.pdbindex is not None:
+            self.pdbindex = self.pdbname
+        self._type = None
+
+        self._5p_end = self._3p_end = self._n_terminal = self._c_terminal = None
+
+    @property
+    def type(self):
+        """ str: the type of chain - protein, DNA, solvent, etc.
+
+        This field returns the type of chain, classified by the following rules:
+        1) If the chain contains only one type of residue, it is given that classification
+           (so a chain containing only ions has type "ion"
+        2) If the chain contains a biopolymer + ligands and solvent, it is classified as a
+           biopolymer (i.e. 'protein', 'dna', or 'rna'). This is the most common case with .pdb
+           files from the PDB.
+        3) If the chain contains multiple biopolymer types, it will be given a hybrid classification
+           (e.g. 'dna/rna', 'protein/dna') - this is rare!
+        4) If it contains multiple kinds of non-biopolymer residues, it will be called "solvent"
+           (if all non-bio residues are water/solvent/ion) or given a hybrid name as in 3)
+        """
+        if self._type is None:
+
+            counts = collections.Counter(x.type for x in self.residues)
+            unique_types = sum(bool(v) for v in counts.itervalues())
+            if unique_types == 1:
+                if self.num_residues == 1:
+                    self._type = data.CHAIN_MONOMER_NAMES[self.residues[0].type]
+                else:
+                    self._type = self.residues[0].type
+
+            else:
+                polymer_types = sum(bool(counts[t]) for t in data.BIOPOLYMER_TYPES)
+                if polymer_types == 1:  # the most common case - a polymer + solvent/ligands
+                    for residue in self.residues:
+                        if residue.type in data.BIOPOLYMER_TYPES: break
+                    else:
+                        assert False, "No biopolymer found but polymer_types==1"
+                    self._type = residue.type
+
+                elif polymer_types > 1:  # for rare cases, e.g. "DNA/RNA/PROTEIN"
+                    self._type = '/'.join(k for k in data.BIOPOLYMER_TYPES if counts[k])
+                elif polymer_types == 0:
+                    if counts['unknown'] > 0:  # some molecule + solvent
+                        self._type = '/'.join(k for k in counts if counts[k])
+                    else:  # just solvent
+                        self._type = 'solvent'
+        return self._type
+
+    @property
+    def polymer_residues(self):
+        for res in self.residues:
+            if res.type in ('dna', 'protein'):
+                yield res
+
+    @property
+    def solvent_residues(self):
+        for res in self.residues:
+            if res.type in ('water', 'solvent', 'ion'):
+                yield res
+
+    @property
+    def unclassified_residues(self):
+        for res in self.residues:
+            if res.type == 'unknown':
+                yield res
+
+    def get_ligand(self):
+        """ Return a (single) ligand if it exists; raises ValueError if there's not exactly one
+
+        This is a utility routine to get a single ligand from a chain. If there's exactly one
+        residue, it is returned. If not, ValueError is raised - use
+        :meth:`Chain.unclassified_residues` to get an iterator over all unclassified residues.
+
+        Returns:
+            moldesign.Residue: ligand residue
+
+        Raises:
+            ValueError: if the chain does not contain exactly one unclassifiable residue
+        """
+        iterator = self.unclassified_residues
+        try:
+            ligand = iterator.next()
+        except StopIteration:
+            raise ValueError('This chain does not appear to contain any ligands')
+
+        try:
+            nextligand = iterator.next()
+        except StopIteration:
+            return ligand
+        else:
+            raise ValueError('Multiple ligands detected. Use `chain.unclassified_residues` to '
+                             'iterate over them')
+
+
+    def to_json(self):
+        js = mdt.chemjson.jsonify(self, 'index name pdbindex'.split())
+        js['residues'] = [res.index for res in self.residues]
+        return js
+
+    def copy(self):
+        newatoms = super(Chain, self).copy()
+        return newatoms[0].chain
+    copy.__doc__ = Entity.copy.__doc__
+
+    @property
+    def num_residues(self):
+        return len(self)
+
+    nresidues = numresidues = num_residues
+
+    @property
+    def residues(self):
+        """Chain: synonym for 'self' to enhance readability,
+            e.g. ``molecule.chains['A'].residue[123]``"""
+        return self
+
+    def add(self, residue, **kwargs):
+        if residue.chain is None:
+            residue.chain = self
+        else:
+            assert residue.chain is self, "Residue is not a member of this chain"
+
+        return super(Chain, self).add(residue, **kwargs)
+
+    def _get_chain_end(self, restype, selfattr, test):
+        currval = getattr(self, selfattr)
+        if currval is None or not getattr(currval, test):
+            for residue in self.residues:
+                if residue.type != restype:
+                    continue
+                if getattr(residue, test):
+                    setattr(self, selfattr, residue)
+                    break
+        return getattr(self, selfattr)
+
+    @property
+    def c_terminal(self):
+        """moldesign.Residue: The chain's C-terminus (or ``None`` if it does not exist)"""
+        return self._get_chain_end('protein', '_c_terminal', 'is_c_terminal')
+
+    @property
+    def n_terminal(self):
+        """moldesign.Residue: The chain's N-terminus (or ``None`` if it does not exist)"""
+        return self._get_chain_end('protein', '_n_terminal', 'is_n_terminal')
+
+    @property
+    def fiveprime_end(self):
+        """moldesign.Residue: The chain's 5' base (or ``None`` if it does not exist)"""
+        return self._get_chain_end('dna', '_5p_end', 'is_5prime_end')
+
+    @property
+    def threeprime_end(self):
+        """moldesign.Residue: The chain's 3' base (or ``None`` if it does not exist)"""
+        return self._get_chain_end('dna', '_3p_end', 'is_3prime_end')
+
+    def assign_biopolymer_bonds(self):
+        """Connect bonds between residues in this chain.
+
+        See Also:
+            :ref:`moldesign.Residue.assign_template_bonds`
+
+        Raises:
+            ValueError: if ``residue.resname`` is not in bioresidue templates
+            KeyError: if an atom in this residue is not recognized """
+        residues = list(self)
+        residues.sort(key=lambda x: int(x.pdbindex))
+        bond_graph = {}
+        for ires in xrange(len(residues)-1):
+            r1 = residues[ires]
+            r2 = residues[ires+1]
+
+            # don't assign bonds unless these are contiguous bioresidues
+            if r1.pdbindex + 1 != r2.pdbindex:
+                continue
+            restype = r1.type
+            if r2.type != restype:
+                continue
+
+            # Create the bonds
+            if restype == 'protein':
+                bond_graph[r1['C']] = {r2['N']: 1}
+                bond_graph[r2['N']] = {r1['C']: 1}
+            elif restype == 'dna':
+                bond_graph[r1["O3'"]] = {r2['P']: 1}
+                bond_graph[r2['P']] = {r1["O3'"]: 1}
+            elif restype == 'rna':
+                raise NotImplementedError('RNA not yet implemented')
+
+        # copy bonds into the right structure (do this last to avoid mangling the graph)
+        for atom in bond_graph:
+            atom.bond_graph.update(bond_graph[atom])
+
+    @property
+    def sequence(self):
+        """str: this chain's residue sequence with one-letter residue codes
+        """
+        missing = '.'  # don't do this
+        outputs = []
+        last_idx = None
+        for res in sorted(self, key=lambda x: x.pdbindex):
+            if res.type not in ('protein', 'dna', 'rna'): continue
+            if last_idx is not None:
+                num_missing = res.pdbindex - last_idx - 1
+                if num_missing > 0:
+                    outputs.append(missing * (res.pdbindex - last_idx - 1))
+            if res.code != '?':
+                outputs.append(res.code)
+            else:
+                if len(outputs) > 0 and outputs[-1][-1] != ',':
+                    outputs.append(',')
+                outputs.append(res.pdbname + ',')
+            last_idx = res.pdbindex
+        return ''.join(outputs)
+
+    def __str__(self):
+        return 'Chain %s' % self.name
diff --git a/moldesign/molecules/residue.py b/moldesign/molecules/residue.py
new file mode 100644
index 0000000..a74e20b
--- /dev/null
+++ b/moldesign/molecules/residue.py
@@ -0,0 +1,356 @@
+# Copyright 2016 Autodesk Inc.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+import moldesign as mdt
+from moldesign import utils, data
+
+from . import Entity, AtomList, toplevel
+
+@toplevel
+class Residue(Entity):
+    """ A biomolecular residue - most often an amino acid, a nucleic base, or a solvent
+    molecule. In PDB structures, also often refers to non-biochemical molecules.
+
+    Its children are almost always residues.
+
+    Attributes:
+        parent (mdt.Molecule): the molecule this residue belongs to
+        chain (Chain): the chain this residue belongs to
+    """
+
+    def copy(self):
+        newatoms = super(Residue, self).copy()
+        return newatoms[0].residue
+    copy.__doc__ = Entity.copy.__doc__
+
+    def to_json(self):
+        js = mdt.chemjson.jsonify(self, 'index resname name pdbindex'.split())
+        js['chain'] = self.chain.index
+        js['atoms'] = [atom.index for atom in self.atoms]
+        return js
+
+    @utils.args_from(Entity)
+    def __init__(self, **kwargs):
+        """ Initialization
+        Args:
+            **kwargs ():
+        """
+        self.chain = kwargs.get('chain', None)
+        super(Residue, self).__init__(**kwargs)
+        if self.index is None and self.molecule is not None:
+            self.index = self.molecule.residues.index(self)
+        self.chainindex = None
+        self._backbone = None
+        self._sidechain = None
+        self._template_name = None
+        if self.name is None: self.name = self.pdbname + str(self.pdbindex)
+
+    def add(self, atom, key=None):
+        """Deals with atom name clashes within a residue - common for small molecules"""
+        if atom.residue is not None:
+            assert atom.residue is self, 'Atom already assigned to a residue'
+        atom.residue = self
+        if atom.chain is None:
+            atom.chain = self.chain
+        else:
+            assert atom.chain == self.chain, "Atom's chain does not match residue's chain"
+
+        if key is not None or atom.name not in self:
+            return super(Residue, self).add(atom, key=key)
+        else:
+            return super(Residue, self).add(atom, key='%s%s' % (atom.name, len(self)))
+    add.__doc__ = Entity.__doc__
+
+    @property
+    def is_n_terminal(self):
+        """bool: this is the last residue in a peptide
+
+        Raises:
+            ValueError: if this residue is not an amino acid
+        """
+        if self.type != 'protein':
+            raise ValueError('%s is not a recognized peptide monomer' % self)
+        return self._is_starting_residue
+
+    @property
+    def is_c_terminal(self):
+        """bool: this is the first residue in a peptide
+
+        Raises:
+            ValueError: if this residue is not an amino acid
+        """
+        if self.type != 'protein':
+            raise ValueError('%s is not a recognized peptide monomer' % self)
+        return self._is_ending_residue
+
+    @property
+    def is_5prime_end(self):
+        """bool: this is the first base in a strand
+
+        Raises:
+            ValueError: if this residue is not a DNA base
+        """
+        if self.type != 'dna':
+            raise ValueError('%s is not a recognized nucleic acid monomer' % self)
+        return self._is_starting_residue
+
+    @property
+    def is_3prime_end(self):
+        """bool: this is the last base in a strand
+
+        Raises:
+            ValueError: if this residue is not a DNA base
+        """
+        if self.type != 'dna':
+            raise ValueError('%s is not a recognized nucleic acid monomer' % self)
+        return self._is_ending_residue
+
+    @property
+    def is_monomer(self):
+        """bool: this residue is not part of a biopolymer
+        """
+        return self._is_ending_residue and self._is_starting_residue
+
+    @property
+    def _is_ending_residue(self):
+        """bool: this is the last residue in a polymer"""
+        try:
+            nextres = self.next_residue
+        except StopIteration:
+            return True
+        else:
+            return False
+
+    @property
+    def _is_starting_residue(self):
+        """bool: this is the first residue in a polymer"""
+        try:
+            prevres = self.prev_residue
+        except StopIteration:
+            return True
+        else:
+            return False
+
+    def assign_template_bonds(self):
+        """Assign bonds from bioresidue templates.
+
+        Only assigns bonds that are internal to this residue (does not connect different residues).
+        The topologies here assume pH7.4 and may need to be corrected for other pHs
+
+        See Also:
+            :ref:`moldesign.Chain.assign_biopolymer_bonds`
+
+        Raises:
+            ValueError: if ``residue.resname`` is not in bioresidue templates
+            KeyError: if an atom in this residue is not recognized """
+        try:
+            resname = self.resname
+            if self.type == 'protein':
+                if self.is_n_terminal:
+                    resname = self.resname + '_LSN3'  # the protonated form (with NH3+ on the end)
+                elif self.is_c_terminal:
+                    resname = self.resname + '_LEO2H'  # deprotonated form (COO-)
+                elif self.is_monomer:
+                    resname = self.resname + '_LFZW'  # free zwitterion form
+
+            bonds_by_name = data.RESIDUE_BONDS[resname]
+            self._template_name = resname
+        except KeyError:
+            if len(self) == 1:
+                print 'INFO: no bonds assigned to residue %s' % self
+                return
+            else:
+                raise ValueError("No bonding template for residue '%s'" % resname)
+
+        # intra-residue bonds
+        bond_graph = {atom: {} for atom in self}
+        for atom in self:
+            for nbrname, order in bonds_by_name.get(atom.name, {}).iteritems():
+                try:
+                    nbr = self[nbrname]
+                except KeyError:  # missing atom in this structure is normal (often hydrogen)
+                    pass
+                else:
+                    bond_graph[atom][nbr] = bond_graph[nbr][atom] = order
+
+        # copy bonds into the right structure (do this last to avoid mangling the graph)
+        for atom in bond_graph:
+            atom.bond_graph.update(bond_graph[atom])
+
+    @property
+    def next_residue(self):
+        """Residue:
+            The next residue in the chain (in the C-direction for proteins, 3'
+            direction for nucleic acids)
+
+        Raises:
+            NotImplementedError: If we don't know how to deal with this type of biopolymer
+            StopIteration: If there isn't a next residue (i.e. it's a 3'- or C-terminus)
+        """
+        if self.chain.type == 'protein':
+            return self._get_neighbor('C', 'C-terminus')
+        elif self.chain.type == 'dna':
+            return self._get_neighbor("O3'", "3' end")
+        else:
+            raise NotImplementedError('We only deal with dna and amino acids right now')
+
+    @property
+    def prev_residue(self):
+        """Residue: The next residue in the chain (in the N-direction for proteins, 5' direction for
+            nucleic acids)
+
+        Raises:
+            NotImplementedError: If we don't know how to deal with this type of biopolymer
+            StopIteration: If there isn't a previous residue (i.e. it's a 5'- or N-terminus)
+        """
+        if self.chain.type == 'protein':
+            return self._get_neighbor('N', 'N-terminus')
+        elif self.chain.type == 'dna':
+            return self._get_neighbor("P", "5' end")
+        else:
+            raise NotImplementedError('We only deal with dna and amino acids right now')
+
+    def _get_neighbor(self, atomname, name):
+        """Return the first residue found that's bound to the passed atom name
+        """
+        conn_atom = self[atomname]
+        for nbr in conn_atom.bond_graph:
+            if nbr.residue is not self:
+                return nbr.residue
+        else:
+            raise StopIteration('%s reached' % name)
+
+    @property
+    def resname(self):
+        """str: Synonym for pdbname"""
+        return self.pdbname
+
+    @resname.setter
+    def resname(self, val):
+        self.pdbname = val
+
+    @property
+    def type(self):
+        """str: Classification of the residue (protein, solvent, dna, water, unknown)"""
+        return data.RESIDUE_TYPES.get(self.resname, 'unknown')
+
+    @property
+    def code(self):
+        """str: one-letter amino acid code or two letter nucleic acid code, or '?' otherwise"""
+        return data.RESIDUE_ONE_LETTER.get(self.pdbname, '?')
+
+    @property
+    def atomnames(self):
+        """Residue: synonym for ```self``` for for the sake of readability:
+            ```molecule.chains['A'].residues[123].atomnames['CA']```
+        """
+        return self
+
+    @property
+    def backbone(self):
+        """ AtomList: all backbone atoms for nucleic and protein residues
+            (indentified using PDB names); returns None for other residue types
+        """
+        if self._backbone is None:
+            if self.type not in data.BACKBONES:
+                return None
+            self._backbone = AtomList()
+            for name in data.BACKBONES[self.type]:
+                try: self._backbone.append(self[name])
+                except KeyError: pass
+        return self._backbone
+
+    @property
+    def sidechain(self):
+        """ AtomList: all sidechain atoms for nucleic and protein residues
+            (defined as non-backbone atoms); returns None for other residue types
+        """
+        if self._sidechain is None:
+            if self.backbone is None:
+                return None
+            bb = set(self.backbone)
+            self._sidechain = [atom for atom in self if atom not in bb]
+        return self._sidechain
+
+    @property
+    def is_standard_residue(self):
+        """ bool: this residue is a "standard residue" for the purposes of a PDB entry.
+
+        In PDB files, this will be stored using 'ATOM' if this is a standard residue
+        and 'HETATM' records if not.
+
+        Note:
+            We currently define "standard" residues as those whose 3 letter residue code appears in
+            the ``moldesign.data.RESIDUE_DESCRIPTIONS`` dictionary. Although this seems to work
+            well, we'd welcome a PR with a less hacky method.
+
+        References:
+            PDB format guide: http://www.wwpdb.org/documentation/file-format
+        """
+        return self.resname in mdt.data.RESIDUE_DESCRIPTIONS
+
+    def __str__(self):
+        return 'Residue %s (index %d, chain %s)' % (self.name, self.index,
+                                                    self.chain.name)
+
+    def _repr_markdown_(self):
+        return self.markdown_summary()
+
+    def markdown_summary(self):
+        """ Markdown-formatted information about this residue
+
+        Returns:
+            str: markdown-formatted string
+        """
+        if self.molecule is None:
+            lines = ["
    Residue %s
    " % self.name]
+        else:
+            lines = ["
    Residue %s (index %d)
    " % (self.name, self.index)]
+
+        if self.type == 'protein':
+            lines.append('**Residue codes**: %s / %s' % (self.resname, self.code))
+        else:
+            lines.append("**Residue code**: %s" % self.resname)
+        lines.append('**Type**: %s' % self.type)
+        if self.resname in data.RESIDUE_DESCRIPTIONS:
+            lines.append('**Description**: %s' % data.RESIDUE_DESCRIPTIONS[self.resname])
+
+        lines.append('**
    Chain:** %s' % self.chain.name)
+
+        lines.append('**Sequence number**: %d' % self.pdbindex)
+
+        terminus = None
+        if self.type == 'dna':
+            if self.is_3prime_end:
+                terminus = "3' end"
+            elif self.is_5prime_end:
+                terminus = "5' end"
+        elif self.type == 'protein':
+            if self.is_n_terminal:
+                terminus = 'N-terminus'
+            elif self.is_c_terminal:
+                terminus = 'C-terminus'
+        if terminus is not None:
+            lines.append('**Terminal residue**: %s of chain %s' % (terminus, self.chain.name))
+
+        if self.molecule is not None:
+            lines.append("**Molecule**: %s" % self.molecule.name)
+
+        lines.append("**
    Number of atoms**: %s" % self.num_atoms)
+        if self.backbone:
+            lines.append("**Backbone atoms:** %s" % ', '.join(x.name for x in self.backbone))
+            lines.append("**Sidechain atoms:** %s" % ', '.join(x.name for x in self.sidechain))
+        else:
+            lines.append("**Atom:** %s" % ', '.join(x.name for x in self.atoms))
+
+        return '
    '.join(lines)
\ No newline at end of file

From 4abe190d7188fa865452ae1e7971c8cfa798a289 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Mon, 15 Aug 2016 14:36:55 -0700
Subject: [PATCH 18/64] Workaround for #74

- Added a PDB helper that will insert TER records at the appropriate spots: moldesign.helpers.pdb.insert_ter_records
- We may want to use this by default in the future - for now, we just use it to prepare the PDB file for tleap
---
 moldesign/helpers/pdb.py           | 68 ++++++++++++++++++++++++++++++
 moldesign/interfaces/ambertools.py |  3 +-
 2 files changed, 69 insertions(+), 2 deletions(-)

diff --git a/moldesign/helpers/pdb.py b/moldesign/helpers/pdb.py
index e4b114e..1773c62 100644
--- a/moldesign/helpers/pdb.py
+++ b/moldesign/helpers/pdb.py
@@ -17,12 +17,80 @@
 routines in this module read and write data that's not necessarily parsed by other implementations.
 """
 import collections
+from cStringIO import StringIO
 
 import numpy as np
 
 BioAssembly = collections.namedtuple('BioAssembly', 'desc chains transforms')
 
 
+def insert_ter_records(mol, pdbfile):
+    """ Inserts TER records to indicate the end of the biopolymeric part of a chain
+
+    Many common PDB writers - including OpenBabel - don't insert TER records. This can
+    cause a problem for situations such as forcefield assignment. This routine is one
+    solution to that problem.
+
+    What it does:
+    This routine inserts 'TER' records
+    1) after any protein residue not bound to the next residue via backbone peptide bond, and
+    2) after any DNA residue not bound to the next residue via a backbone phosphate bond
+
+    In the input PDB file, the ATOM records be formatted with the proper columns (see
+    http://www.wwpdb.org/documentation/file-format-content/format33/sect9.html#ATOM) and
+    the chain names and residue numbers must match ``chain.pdbname`` and ``residue.pdbindex``,
+    respectively.
+
+    Args:
+        mol (moldesign.Molecule): the MDT version of the molecule that pdbfile describes
+        pdbfile (TextIO OR str): pdb file (file-like or string)
+
+    Returns:
+        cStringIO.StringIO OR str: copy of the pdb file with added TER records - it will be
+         returned as the same type passed (i.e., as a filelike buffer or as a string)
+    """
+
+    is_string = False
+    if isinstance(pdbfile, basestring):
+        pdbfile = StringIO(pdbfile)
+        is_string = True
+
+    # First, identify where to insert records (if anywhere)
+    ter_residues = set()
+    for chain in mol.chains:
+        if chain.type == 'protein':
+            ter_residues.add((chain.pdbname, chain.c_terminal.pdbindex))
+        elif chain.type == 'dna':
+            ter_residues.add((chain.pdbname, chain.threeprime_end.pdbindex))
+
+    # insert the records (if necessary)
+    newf = StringIO()
+    pdbfile.seek(0)
+    watchres = None
+    for line in pdbfile:
+        fields = line.split()
+        if fields and fields[0] in ('ATOM','HETATM'):  # line is an atom record
+            res = (line[21], int(line[22:26].strip()))
+            if watchres:
+                if res != watchres:
+                    print >> newf, 'TER'
+                    watchres = None
+            if res in ter_residues:
+                watchres = res
+
+        elif watchres is not None:  # line is not an atom record
+            watchres = None
+            if line.strip() != 'TER':
+                print >> newf, 'TER'
+
+        newf.write(line)
+
+    newf.seek(0)
+    if is_string:
+        return newf.read()
+    else:
+        return newf
+
 def warn_assemblies(mol, assemblies):
     """ Print a warning message if the PDB structure contains a biomolecular assembly
     """
diff --git a/moldesign/interfaces/ambertools.py b/moldesign/interfaces/ambertools.py
index d855075..36ee9ce 100644
--- a/moldesign/interfaces/ambertools.py
+++ b/moldesign/interfaces/ambertools.py
@@ -118,7 +118,6 @@ def finish_job(job):
     return compute.run_job(job, _return_result=True, **kwargs)
 
 
-
 @utils.kwargs_from(mdt.compute.run_job)
 def build_bdna(sequence, **kwargs):
     """ Uses Ambertools' Nucleic Acid Builder to build a 3D double-helix B-DNA structure.
@@ -172,7 +171,7 @@ def run_tleap(mol, forcefields=None, parameters=None, **kwargs):
     # Prepare input for tleap
     if forcefields is None: forcefields = mdt.forcefields.ffdefaults.values()
     leapstr = ['source %s' % LEAPRCFILES[ff] for ff in forcefields]
-    inputs = {'input.pdb': mol.write(format='pdb')}
+    inputs = {'input.pdb': mdt.helpers.insert_ter_records(mol, mol.write(format='pdb'))}
 
     if parameters:
         if isinstance(parameters, ExtraAmberParameters):

From 0f8e7bcef3cf9d559effc63db48315c71c3e13ba Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Mon, 15 Aug 2016 16:02:11 -0700
Subject: [PATCH 19/64] Add guess_histidine_states routine

---
 moldesign/tools/topology.py | 28 ++++++++++++++++++++++++++++
 1 file changed, 28 insertions(+)

diff --git a/moldesign/tools/topology.py b/moldesign/tools/topology.py
index 3775f3e..cf43c3f 100644
--- a/moldesign/tools/topology.py
+++ b/moldesign/tools/topology.py
@@ -94,6 +94,7 @@ def assign_formal_charges(mol, ignore_nonzero=True):
             mol.charge += newcharge * u.q_e - atom.formal_charge
             atom.formal_charge = newcharge * u.q_e
 
+
 @toplevel
 def clean_pdb(mol):
     """ Attempt to clean up a molecule from PDB format that may be missing data
@@ -112,6 +113,33 @@ def clean_pdb(mol):
     return m
 
 
+@toplevel
+def guess_histidine_states(mol):
+    """ Attempt to assign protonation states to histidine residues.
+
+    Note:
+        This function is highly unlikely to give accurate results! It is intended for convenience
+        when histidine states can easily be guessed from already-present hydrogens or when they are
+        judged to be relatively unimportant.
+
+    This can be done simply by renaming HIS residues:
+      1. If HE2 and HD1 are present, the residue is renamed to HIP
+      2. If only HE2 is present, the residue is renamed to HIE
+      3. Otherwise, the residue is renamed to HID (the most common form)
+
+    Args:
+        mol (moldesign.Molecule): molecule to change (in place)
+    """
+    for residue in mol.residues:
+        if residue.resname == 'HIS':
+            oldname = str(residue)
+            if 'HE2' in residue and 'HD1' in residue:
+                residue.resname = 'HIP'
+            elif 'HE2' in residue:
+                residue.resname = 'HIE'
+            else:
+                residue.resname = 'HID'
+            print 'Renaming %s from HIS to %s' % (oldname, residue.resname)
 
 
 

From 1ded00d16890c919a3e7aa6f5777ab92e97230d1 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 16 Aug 2016 10:58:10 -0700
Subject: [PATCH 20/64] API and circular import cleanup

 - Add read_amber back to top-level API
 - Remove the accidentally deleted `GeometryViewer.show_unbonded`
 - Add `display` keyword to `Trajectory.draw`
 - Rename `clean_pdb` to `add_missing_data`
 - Numerous import cleanups (easiest way to avoid circular imports is to only import top-level `moldesign` unless necessary for inheritance or docstring/call signature manipulation)
---
 moldesign/HISTORY.rst              | 12 +++++++-----
 moldesign/__init__.py              | 13 ++++++++-----
 moldesign/fileio.py                |  3 ++-
 moldesign/interfaces/ambertools.py |  4 ++--
 moldesign/molecules/trajectory.py  | 12 ++++++++----
 moldesign/tools/README.md          |  4 +++-
 moldesign/tools/topology.py        |  8 ++++++--
 moldesign/viewer/viewer2d.py       |  4 ++--
 moldesign/viewer/viewer3d.py       |  4 ++++
 moldesign/widgets/geombuilder.py   | 22 ++++++++++------------
 moldesign/widgets/symmetry.py      |  7 ++++---
 moldesign/widgets/trajectory.py    | 11 +++++++++--
 12 files changed, 65 insertions(+), 39 deletions(-)

diff --git a/moldesign/HISTORY.rst b/moldesign/HISTORY.rst
index f2d6ffc..d19e653 100644
--- a/moldesign/HISTORY.rst
+++ b/moldesign/HISTORY.rst
@@ -4,17 +4,19 @@ NEW MODELING FEATURES
  - GAFF parameterizer for small molecules -- ``params = mdt.parameterize(mol)``
  - AM1-BCC and Gasteiger partial charge calculators: ``mdt.calc_am1_bcc_charges`` and
     ``mdt.calc_gasteiger_charges``
- - Add biomolecular assembly support for mmCIF files
- - #72 - Add ``moldesign.guess_formal_charges`` and ``moldesign.clean_pdb``
+ - Add PDB database and biomolecular assembly support for mmCIF files
+ - #72 - Add ``moldesign.guess_formal_charges`` and ``moldesign.add_missing_data``
 
 CHANGES
- - Create changelog and version check to the ``mdt.about()`` (aka mdt.configure) widget
+ - Add Example 4 on MD with a small molecule ligand
+ - Create changelog and version check to the ``mdt.about()`` (aka ``mdt.configure``) widget
  - Change moldesign.tools and moldesign.helpers modules into more rationally organized subpackages
- - (WIP) ``mdt.set_dihedral`` can be called with two atoms in the same way as ``mdt.dihedral``
+ - ``mdt.set_dihedral`` can be called with two atoms in the same way as ``mdt.dihedral``
 
 BUGFIXES
  - #61 - fixed a KeyError when parsing PDBs with metal centers or ions
- - #74 (WIP) - Output PDB files with correct TER records
+ - #74 - Add function to create PDB files with correct TER records (used for TLeap input)
+ - Better handling of chains with non-standard residues
 
 
 0.7.2 - July 26, 2016
diff --git a/moldesign/__init__.py b/moldesign/__init__.py
index 9e4044c..1cfa0ac 100644
--- a/moldesign/__init__.py
+++ b/moldesign/__init__.py
@@ -22,7 +22,13 @@
 from . import data
 PACKAGEPATH = data.PACKAGEPATH
 
-# Import all subpackages / submodules
+# Base subpackages - import these first
+from . import utils
+from . import units
+from . import uibase
+from . import widgets
+
+# Functional subpackages
 from . import compute
 from . import fileio
 from . import exceptions
@@ -40,11 +46,8 @@
 from . import orbitals
 from . import molecules
 from . import tools
-from . import uibase
-from . import units
-from . import utils
 from . import viewer
-from . import widgets
+
 
 # Populate the top-level namespace (imports everything from each .__all__ variable)
 from .fileio import *
diff --git a/moldesign/fileio.py b/moldesign/fileio.py
index ff09b3b..e954857 100644
--- a/moldesign/fileio.py
+++ b/moldesign/fileio.py
@@ -20,6 +20,7 @@
 
 from moldesign.interfaces import biopython_interface
 import moldesign.interfaces.openbabel as openbabel_interface
+from moldesign.interfaces.openmm import amber_to_mol as read_amber
 from moldesign.helpers import pdb
 from moldesign import chemjson
 
@@ -27,7 +28,7 @@ def exports(o, name=None):
     __all__.append(o.__name__)
     return o
 
-__all__ = ['from_smiles']
+__all__ = ['from_smiles', 'read_amber']
 
 
 from_smiles = openbabel_interface.from_smiles
diff --git a/moldesign/interfaces/ambertools.py b/moldesign/interfaces/ambertools.py
index 36ee9ce..874cbc0 100644
--- a/moldesign/interfaces/ambertools.py
+++ b/moldesign/interfaces/ambertools.py
@@ -161,7 +161,6 @@ def run_tleap(mol, forcefields=None, parameters=None, **kwargs):
             (see AmberTools manual for descriptions)
         parameters (List[ExtraAmberParameters]): (optional) list of amber parameters
             for non-standard residues
-
         **kwargs: keyword arguments to :meth:`compute.run_job`
 
     References:
@@ -187,6 +186,7 @@ def run_tleap(mol, forcefields=None, parameters=None, **kwargs):
     leapstr.append('mol = loadpdb input.pdb\n'
                    "check mol\n"
                    "saveamberparm mol output.prmtop output.inpcrd\n"
+                   "savepdb mol output.pdb\n"
                    "quit\n")
 
     inputs['input.leap'] = '\n'.join(leapstr)
@@ -199,7 +199,7 @@ def run_tleap(mol, forcefields=None, parameters=None, **kwargs):
     return compute.run_job(job, **kwargs)
 
 
-@mdt.utils.args_from(run_tleap)
+@utils.args_from(run_tleap)
 def assign_forcefield(mol, **kwargs):
     """ see run_tleap docstring """
     from moldesign.widgets.parameterization import ParameterizationDisplay
diff --git a/moldesign/molecules/trajectory.py b/moldesign/molecules/trajectory.py
index 9f231ce..6066d3e 100644
--- a/moldesign/molecules/trajectory.py
+++ b/moldesign/molecules/trajectory.py
@@ -164,10 +164,14 @@ def __len__(self):
         """overrides len(trajectory) to return number of frames"""
         return len(self.frames)
 
-    def draw3d(self):
-        """TrajectoryViewer: create a trajectory visualization"""
-        from moldesign import widgets
-        self._viz = widgets.trajectory.TrajectoryViewer(self)
+    @utils.kwargs_from(mdt.widgets.trajectory.TrajectoryViewer)
+    def draw3d(self, **kwargs):
+        """TrajectoryViewer: create a trajectory visualization
+
+        Args:
+            **kwargs (dict): kwargs for :class:`moldesign.widgets.trajectory.TrajectoryViewer`
+        """
+        self._viz = mdt.widgets.trajectory.TrajectoryViewer(self, **kwargs)
         return self._viz
     draw = draw3d  # synonym for backwards compatibility
 
diff --git a/moldesign/tools/README.md b/moldesign/tools/README.md
index 998b84e..877d251 100644
--- a/moldesign/tools/README.md
+++ b/moldesign/tools/README.md
@@ -2,4 +2,6 @@
 
 
 The `moldesign.tools` subpackage collects functions for manipulating 
-and building molecules
\ No newline at end of file
+and building molecules. These are public functions intended for
+MDT users (as opposed to the `moldesign.helpers` subpackage, which
+contains internal routines).
\ No newline at end of file
diff --git a/moldesign/tools/topology.py b/moldesign/tools/topology.py
index cf43c3f..44ffa57 100644
--- a/moldesign/tools/topology.py
+++ b/moldesign/tools/topology.py
@@ -96,12 +96,16 @@ def assign_formal_charges(mol, ignore_nonzero=True):
 
 
 @toplevel
-def clean_pdb(mol):
-    """ Attempt to clean up a molecule from PDB format that may be missing data
+def add_missing_data(mol):
+    """ Add missing hydrogens, bond orders, and formal charges to a structure (often from the PDB)
 
     Specifically, this is a convenience function that runs:
     ``mdt.guess_bond_orders``, ``mdt.add_hydrogen``, and ``mdt.assign_formal_charges``
 
+    Note:
+        This does NOT add missing residues to biochemical structures. This functionality will be
+        available as :meth:`moldesign.add_missing_residues`
+
     Args:
         mol (moldesign.Molecule): molecule to clean
 
diff --git a/moldesign/viewer/viewer2d.py b/moldesign/viewer/viewer2d.py
index 231cf01..2f7970e 100644
--- a/moldesign/viewer/viewer2d.py
+++ b/moldesign/viewer/viewer2d.py
@@ -17,9 +17,9 @@
 
 from nbmolviz.widget2d import MolViz2DBaseWidget
 
+import moldesign as mdt
 from moldesign import utils
 import moldesign.units as u
-from moldesign.molecules import AtomList
 
 from . import toplevel, ColorMixin
 
@@ -51,7 +51,7 @@ def __init__(self, mol,
         try:
             self.atoms = mol.atoms
         except AttributeError:
-            self.atoms = AtomList(mol)
+            self.atoms = mdt.AtomList(mol)
             self.mol = self.atoms
         else:
             self.mol = mol
diff --git a/moldesign/viewer/viewer3d.py b/moldesign/viewer/viewer3d.py
index 5fa7771..769ebe2 100644
--- a/moldesign/viewer/viewer3d.py
+++ b/moldesign/viewer/viewer3d.py
@@ -121,6 +121,10 @@ def autostyle(self, render=True):
         if render:
             self.render()
 
+    def show_unbonded(self, radius=0.5):
+        lone = [atom for atom in self.mol.atoms if atom.num_bonds == 0]
+        if lone: self.vdw(atoms=lone, render=False, radius=radius)
+
     @staticmethod
     def _atoms_to_json(atomlist):
         if hasattr(atomlist, 'iteratoms'):
diff --git a/moldesign/widgets/geombuilder.py b/moldesign/widgets/geombuilder.py
index 052977a..6b746f3 100644
--- a/moldesign/widgets/geombuilder.py
+++ b/moldesign/widgets/geombuilder.py
@@ -13,13 +13,11 @@
 # limitations under the License.
 import ipywidgets as ipy
 
-from moldesign.geom import set_angle, set_dihedral, set_distance
-import moldesign.molecules.bonds
+import moldesign as mdt
+from moldesign import utils
 from moldesign.viewer import BondClicker
 from moldesign import units as u
 
-from moldesign import geom, utils
-
 from moldesign.uibase import ViewerToolBase, ReadoutFloatSlider
 
 def exports(o):
@@ -107,21 +105,21 @@ def set_distance(self, *args):
         sel = self._selection
         assert sel.type == 'bond'
         dist_in_angstrom = self.length_slider.value
-        set_distance(sel.a1, sel.a2, dist_in_angstrom*u.angstrom, adjustmol=self.adjust_button.value)
+        mdt.set_distance(sel.a1, sel.a2, dist_in_angstrom*u.angstrom, adjustmol=self.adjust_button.value)
         self.viewer.set_positions()
 
     def set_angle(self, *args):
         sel = self._selection
         assert sel.type == 'bond'
         angle = self.angle_slider.value
-        set_angle(sel.a1, sel.a2, sel.nbr_a2, angle*u.pi/180.0, adjustmol=self.adjust_button.value)
+        mdt.set_angle(sel.a1, sel.a2, sel.nbr_a2, angle*u.pi/180.0, adjustmol=self.adjust_button.value)
         self.viewer.set_positions()
 
     def set_dihedral(self, *args):
         sel = self._selection
         assert sel.type == 'bond'
         angle = self.dihedral_slider.value
-        set_dihedral(sel.nbr_a1, sel.a1, sel.a2, sel.nbr_a2, angle*u.pi/180.0,
+        mdt.set_dihedral(sel.nbr_a1, sel.a1, sel.a2, sel.nbr_a2, angle*u.pi/180.0,
                                              adjustmol=self.adjust_button.value)
         self.viewer.set_positions()
 
@@ -152,7 +150,7 @@ def atom_click(self, atom):
                 return self.clear_selection()
 
             elif atom in sel.atom.bond_graph:  # select the bond
-                return self.bond_click(moldesign.molecules.bonds.Bond(sel.atom, atom))  # turn this into a bond selection
+                return self.bond_click(mdt.Bond(sel.atom, atom))  # turn this into a bond selection
             else:  # select a new atom
                 self.clear_selection(render=False)
                 sel = self._selection
@@ -207,7 +205,7 @@ def _set_tool_state(self):
 
             # Bond angle
             if sel.nbr_a2:
-                self.angle_slider.value = geom.angle(sel.a1, sel.a2, sel.nbr_a2).value_in(u.degrees)
+                self.angle_slider.value = mdt.angle(sel.a1, sel.a2, sel.nbr_a2).value_in(u.degrees)
                 # self.angle_slider.observe(self.set_angle, 'value')
                 self.angle_slider.disabled = False
                 self.angle_slider.description = 'Bond angle {a1.name}' \
@@ -222,7 +220,7 @@ def _set_tool_state(self):
 
             # Dihedral twist
             if sel.nbr_a2 and sel.nbr_a1:
-                self.dihedral_slider.value = geom.dihedral(sel.nbr_a1, sel.a1, sel.a2, sel.nbr_a2).value_in(u.degrees)
+                self.dihedral_slider.value = mdt.dihedral(sel.nbr_a1, sel.a1, sel.a2, sel.nbr_a2).value_in(u.degrees)
                 # self.dihedral_slider.observe(self.set_dihedral, 'value')
                 self.dihedral_slider.disabled = False
                 self.dihedral_slider.description = 'Dihedral angle {a4.name}' \
@@ -304,12 +302,12 @@ def _redraw_selection(self):
             self._highlight_atoms([sel.a1, sel.a2], render=False)
 
             if sel.nbr_a1 is not None:
-                nmdtond = moldesign.molecules.bonds.Bond(sel.a1, sel.nbr_a1)
+                nmdtond = mdt.Bond(sel.a1, sel.nbr_a1)
                 self._highlight_atoms([sel.nbr_a1], color=self.NBR1HIGHLIGHT, render=False)
                 self.viewer.set_bond_color(self.NBR1HIGHLIGHT, nmdtond, render=False)
                 self._highlighted_bonds.append(nmdtond)
             if sel.nbr_a2 is not None:
-                nmdtond = moldesign.molecules.bonds.Bond(sel.a2, sel.nbr_a2)
+                nmdtond = mdt.Bond(sel.a2, sel.nbr_a2)
                 self._highlight_atoms([sel.nbr_a2], color=self.NBR2HIGHLIGHT, render=False)
                 self.viewer.set_bond_color(self.NBR2HIGHLIGHT, nmdtond, render=False)
                 self._highlighted_bonds.append(nmdtond)
diff --git a/moldesign/widgets/symmetry.py b/moldesign/widgets/symmetry.py
index 9c99687..c5775aa 100644
--- a/moldesign/widgets/symmetry.py
+++ b/moldesign/widgets/symmetry.py
@@ -16,8 +16,8 @@
 import ipywidgets as ipy
 import numpy as np
 
+import moldesign as mdt
 from moldesign import units as u
-from moldesign.geom.symmetry import get_symmetry
 
 
 def exports(o):
@@ -65,12 +65,13 @@ def __init__(self, mol):
                                    ipy.HBox([self.tolerance_chooser, self.recalculate_button]),
                                    self.tolerance_descrip],
                                   width=325)
+
+        self.symmetry = None
         self.coords_changed()
 
         self.hbox = ipy.HBox([ipy.VBox([self.viewer, self.showing]), self.symm_pane])
         super(Symmetrizer, self).__init__([self.hbox])
 
-
     def reset_coords(self, *args):
         self.mol.positions = self.original_coords
         self.viewer.append_frame(positions=self.original_coords)
@@ -81,7 +82,7 @@ def coords_changed(self, *args):
             self.symm_selector.options = {}
         self.description.value = 'Finding symmetries ...'
         self.tolerance = self.tolerance_chooser.value * u.angstrom
-        self.symmetry = get_symmetry(self.mol, tolerance=self.tolerance)
+        self.symmetry = mdt.geom.get_symmetry(self.mol, tolerance=self.tolerance)
         options = collections.OrderedDict()
         for elem in self.symmetry.elems:
             if elem.max_diff.magnitude != 0.0:
diff --git a/moldesign/widgets/trajectory.py b/moldesign/widgets/trajectory.py
index 4a68d54..b8c6e66 100644
--- a/moldesign/widgets/trajectory.py
+++ b/moldesign/widgets/trajectory.py
@@ -25,9 +25,15 @@ class TrajectoryViewer(selector.SelectionGroup):
     """ 3D representation, with animation controls, for a trajectory.
 
     Users will typically instantiate this using ``trajectory.draw()``
+
+    Args:
+        display (bool): immediately display this to the notebook (default: False)
+        **kwargs (dict): keyword arguments for :class:`ipywidgets.Box`
     """
 
-    def __init__(self, trajectory, **kwargs):
+    def __init__(self, trajectory, display=False, **kwargs):
+        from IPython.display import display
+
         self.default_fps = 10
         self.traj = trajectory
         self.pane = ipy.VBox()
@@ -41,6 +47,8 @@ def __init__(self, trajectory, **kwargs):
         self.pane.children = [self.view_container, self.controls]
         super(TrajectoryViewer, self).__init__([self.pane, AtomInspector()], **kwargs)
         self.update_selections('initialization', {'framenum': 0})
+        if display:
+            display(self)
 
     def make_viewer(self):
         viewer = self.traj._tempmol.draw3d(style='licorice')
@@ -88,7 +96,6 @@ def make_viewer(self):
         return viewframe.viewer, viewframe
 
 
-
 class FrameInspector(ipy.HTML, selector.Selector):
     def __init__(self, traj, **kwargs):
         self.traj = traj

From 6ab7d371620eda97cb8f12fbf9d6a6dc07f11323 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 16 Aug 2016 11:33:50 -0700
Subject: [PATCH 21/64] Implement #39.

This includes several changes:
 - biopython now automatically assigns chain IDs if not present
 - openbabel will print PDB files even if atom serial numbers not present
 - job status widgets are automatically updated when cell execution is complete
---
 .../Example 1. Build and simulate DNA.ipynb   |  20 +-
 .... HIV Protease bound to an inhibitor.ipynb | 507 ++++--------------
 moldesign/interfaces/biopython_interface.py   |   4 +
 moldesign/interfaces/openbabel.py             |   7 +-
 moldesign/uibase/logwidget.py                 |  10 +-
 moldesign/widgets/trajectory.py               |   6 +-
 6 files changed, 124 insertions(+), 430 deletions(-)

diff --git a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb
index 45ec0b8..8b69497 100644
--- a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
+++ b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
@@ -136,7 +136,10 @@
    },
    "outputs": [],
    "source": [
-    "rs.selected_residues"
+    "rs.selected_residues\n",
+    "\n",
+    "if len(rs.selected_atoms) == 0:\n",
+    "    raise ValueError(\"You didn't click on anything!\")"
    ]
   },
   {
@@ -151,11 +154,7 @@
     "    print 'Constraining position for residue %s' % residue\n",
     "    \n",
     "    for atom in residue.atoms:\n",
-    "        mol.constrain_atom(atom)\n",
-    "        \n",
-    "        \n",
-    "if len(rs.selected_atoms) == 0:\n",
-    "    raise ValueError(\"You didn't click on anything!\")"
+    "        mol.constrain_atom(atom)"
    ]
   },
   {
@@ -328,6 +327,15 @@
     "interact_manual(plot_rmsd)\n",
     "rs"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
diff --git a/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb b/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb
index 956f9c8..8c65bf1 100644
--- a/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb	
+++ b/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb	
@@ -9,7 +9,7 @@
     "![Molecular Design Toolkit](img/Top.png)\n",
     "
    \n",
     "\n",
-    "
    Example 3: The Dynamics of HIV Protease bound to a small molecule 
     
    \n",
+    "
    Example 4: The Dynamics of HIV Protease bound to a small molecule 
     
    \n",
     "\n",
     "This notebook prepares a co-crystallized protein / small molecule ligand structure from [the PDB database](http://www.rcsb.org/pdb/home/home.do) and prepares it for molecular dynamics simulation. \n",
     "\n",
@@ -34,108 +34,35 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "\n",
-    "## I. The crystal structure\n",
-    "\n",
-    "First, we'll download and investigate the [3AID crystal structure](http://www.rcsb.org/pdb/explore.do?structureId=3aid).\n",
-    "\n",
-    "### A. Download and visualize"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_pdb('3AID')\n",
-    "mol"
+    "Contents\n",
+    "=======\n",
+    "---\n",
+    "   - [I. The crystal structure](#I.-The-crystal-structure)\n",
+    "     - [A. Download and visualize](#A.-Download-and-visualize)\n",
+    "     - [B. Try assigning a forcefield](#B.-Try-assigning-a-forcefield)\n",
+    "   - [II. Parameterizing a small molecule](#II.-Parameterizing-a-small-molecule)\n",
+    "     - [A. Isolate the ligand](#A.-Isolate-the-ligand)\n",
+    "     - [B. Assign bond orders and hydrogens](#B.-Assign-bond-orders-and-hydrogens)\n",
+    "     - [C. Generate forcefield parameters](#C.-Generate-forcefield-parameters)\n",
+    "   - [III. Prepping the protein](#III.-Prepping-the-protein)\n",
+    "     - [A. Strip waters](#A.-Strip-waters)\n",
+    "     - [B. Histidine](#B.-Histidine)\n",
+    "   - [IV. Prep for dynamics](#IV.-Prep-for-dynamics)\n",
+    "     - [A. Assign the forcefield](#A.-Assign-the-forcefield)\n",
+    "     - [B. Attach and configure simulation methods](#B.-Attach-and-configure-simulation-methods)\n",
+    "     - [D. Equilibrate the protein](#D.-Equilibrate-the-protein)"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### B. Try assigning a forcefield"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "This structure is not ready for MD - this command will raise a `ParameterizationError` Exception. After running this calculation, click on the **Errors/Warnings** tab to see why."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "newmol = mdt.assign_forcefield(mol)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "You should see 3 errors: \n",
-    " * The residue name `ARQ` not recognized\n",
-    " * Atom `HD1` in residue `HIS69`, chain `A` was not recognized\n",
-    " * Atom `HD1` in residue `HIS69`, chain `B` was not recognized\n",
-    " \n",
-    "(There's also a warning about bond distances, but these can be generally be fixed with an energy minimization before running dynamics)\n",
     "\n",
-    "We'll deal with the histidine residues first."
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## II. Prepping the protein\n",
-    "\n",
-    "### A. Assign histidine's protonation\n",
-    "Histidine is notoriously tricky, because it exists in no less than three different protonation states at biological pH (7.4) - the \"delta-protonated\" form, referred to with residue name `HID`; the \"epsilon-protonated\" form aka `HIE`; and the doubly-protonated form `HIP`, which has a +1 charge. These are drawn below."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "hid = mdt.from_smiles('O=C(O)[C@@H](N)Cc1c[nH]cn1')\n",
-    "hid.draw3d()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "hie = mdt.from_smiles('O=C(O)[C@@H](N)Cc1cnc[nH]1')\n",
-    "hie.draw3d()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Crystallographers usually can't resolve hydrogen positions, and so can't tell you which form of histidine you have. PDB files thus refer to histidine as `HIS`, which leaves the protonation state ambiguous. In general, picking the right protontation is both extremely important and extremely difficult.\n",
+    "## I. The crystal structure\n",
     "\n",
-    "We're in luck for this simulation, however - the histidines are located on the surface of the protein, quite far from the drug binding site, and so their state is not likely to be important for a drug binding calculation. Further, the presence of the `HD1` atoms in the crystal structure indicates that we should probably go ahead and change our `HIS` residues to `HID`.\n",
+    "First, we'll download and investigate the [3AID crystal structure](http://www.rcsb.org/pdb/explore.do?structureId=3aid).\n",
     "\n",
-    "The fix is easy - just change the name. We'll rerun the paramterization to confirm that the histidine errors disappeared (although the small molecule errors remain)."
+    "### A. Download and visualize"
    ]
   },
   {
@@ -146,10 +73,8 @@
    },
    "outputs": [],
    "source": [
-    "for residue in mol.residues:\n",
-    "    if residue.resname == 'HIS':\n",
-    "        residue.resname = 'HID'\n",
-    "        print 'I changed %s in chain %s to HID' % (residue.name, residue.chain.name)"
+    "protease = mdt.from_pdb('3AID')\n",
+    "protease"
    ]
   },
   {
@@ -160,46 +85,21 @@
    },
    "outputs": [],
    "source": [
-    "md_ready_molecule = mdt.assign_forcefield(mol)"
+    "protease.draw()"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### B. Remove the ligand\n",
-    "The following cell creates a new ``Molecule`` with only the protein - no solvent or bound ligand."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "receptor_structure = mdt.Molecule([atom for atom in mol.atoms if atom.residue.type == 'protein'])\n",
-    "receptor = mdt.assign_forcefield(receptor_structure)"
+    "### B. Try assigning a forcefield"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### C. Prep for dynamics"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "receptor.set_energy_model(mdt.models.OpenMMPotential, implicit_solvent='obc', cutoff=8.0*u.angstrom)\n",
-    "receptor.set_integrator(mdt.integrators.OpenMMLangevin, timestep=2.0*u.fs)"
+    "This structure is not ready for MD - this command will raise a `ParameterizationError` Exception. After running this calculation, click on the **Errors/Warnings** tab to see why."
    ]
   },
   {
@@ -210,90 +110,31 @@
    },
    "outputs": [],
    "source": [
-    "receptor.configure_methods()"
+    "newmol = mdt.assign_forcefield(protease)"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### D. Equilibrate the protein\n",
-    "The next series of cells first minimize the crystal structure to remove clashes, then heats the system to 300K."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mintraj = receptor.minimize()\n",
-    "mintraj.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": true
-   },
-   "outputs": [],
-   "source": [
-    "# Restrain the peptide backbone:\n",
-    "for residue in receptor.residues:\n",
-    "    for atom in residue.backbone:\n",
-    "        receptor.constrain_atom(atom)\n",
-    "print 'Constrained %d atoms' % len(receptor.constraints)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": false
-   },
-   "outputs": [],
-   "source": [
-    "warmup = receptor.run(20.0*u.ps)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "receptor.clear_constraints()\n",
-    "receptor.integrator.params.frame_interval=0.1*u.ps\n",
-    "equil = receptor.run(5.0*u.ps)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "fulltraj = mintraj + warmup + equil\n",
-    "fulltraj.draw()"
+    "You should see 3 errors: \n",
+    " 1. The residue name `ARQ` not recognized\n",
+    " 1. Atom `HD1` in residue `HIS69`, chain `A` was not recognized\n",
+    " 1. Atom `HD1` in residue `HIS69`, chain `B` was not recognized\n",
+    " \n",
+    "(There's also a warning about bond distances, but these can be generally be fixed with an energy minimization before running dynamics)\n",
+    "\n",
+    "We'll start by tackling the small molecule \"ARQ\"."
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## III. Parameterizing a small molecule\n",
+    "## II. Parameterizing a small molecule\n",
     "We'll use the GAFF (generalized Amber force field) to create force field parameters for the small ligand.\n",
     "\n",
-    "### A. Isolate the small molecule\n",
+    "### A. Isolate the ligand\n",
     "Click on the ligand to select it, then we'll use that selection to create a new molecule."
    ]
   },
@@ -305,7 +146,7 @@
    },
    "outputs": [],
    "source": [
-    "sel = mdt.widgets.ResidueSelector(mol)\n",
+    "sel = mdt.widgets.ResidueSelector(protease)\n",
     "sel"
    ]
   },
@@ -318,7 +159,7 @@
    "outputs": [],
    "source": [
     "drugres = mdt.Molecule(sel.selected_residues[0])\n",
-    "drugres.draw2d()"
+    "drugres.draw2d(width=700)"
    ]
   },
   {
@@ -326,7 +167,7 @@
    "metadata": {},
    "source": [
     "### B. Assign bond orders and hydrogens\n",
-    "The crystal structure doesn't provide indicate bond orders or hydrogens, but we can add those:"
+    "A PDB file provides only limited information crystal structure doesn't provide indicate bond orders, hydrogen locations, or formal charges, but we can add those with the the `clean_pdb` tool:"
    ]
   },
   {
@@ -337,8 +178,8 @@
    },
    "outputs": [],
    "source": [
-    "drugmol = mdt.add_hydrogen(mdt.guess_bond_orders((drugres)))\n",
-    "drugmol.draw2d(width=500)"
+    "drugmol = mdt.add_missing_data(drugres)\n",
+    "drugmol.draw(width=500)"
    ]
   },
   {
@@ -353,104 +194,14 @@
    ]
   },
   {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "drugmol.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "pbmol = mdt.interfaces.openbabel.mol_to_pybel(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "import openbabel as ob"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "pbmol.OBMol.AutomaticPartialCharge()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "pbmol.OBMol.AutomaticFormalCharge()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "pbmol.OBMol.SetTotalCharge(1)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "pbmol.OBMol.BeginModify()\n",
-    "pbmol.OBMol.SetTotalCharge(1)\n",
-    "pbmol.OBMol.EndModify()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "ob"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
+   "cell_type": "markdown",
+   "metadata": {},
    "source": [
-    "import rdkit"
+    "### C. Generate forcefield parameters\n",
+    "\n",
+    "We'll next generate forcefield parameters using this ready-to-simulate structure.\n",
+    "\n",
+    "**NOTE**: for computational speed, we use the `gasteiger` charge model. This is not advisable for production work! `am1-bcc` or `esp` are far likelier to produce sensible results."
    ]
   },
   {
@@ -461,18 +212,20 @@
    },
    "outputs": [],
    "source": [
-    "a.formalcharge, a.type"
+    "drug_parameters = mdt.parameterize(drugmol, charges='gasteiger')"
    ]
   },
   {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
+   "cell_type": "markdown",
+   "metadata": {},
    "source": [
-    "pbmol.charge = 1"
+    "## III. Prepping the protein\n",
+    "\n",
+    "Section II. dealt with getting forcefield parameters for an unknown small molecule. Next, we'll prep the other part of the structure.\n",
+    "\n",
+    "### A. Strip waters\n",
+    "\n",
+    "Waters in crystal structures are usually stripped from a simulation as artifacts of the crystallization process. Here, we'll remove the waters from the protein structure."
    ]
   },
   {
@@ -483,19 +236,17 @@
    },
    "outputs": [],
    "source": [
-    "for atom in pbmol.atoms:\n",
-    "    print atom.OBAtom.GetType()"
+    "dehydrated = mdt.Molecule([atom for atom in protease.atoms if atom.residue.type != 'water'])"
    ]
   },
   {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
+   "cell_type": "markdown",
+   "metadata": {},
    "source": [
-    "a = pbmol.atoms[4]"
+    "### B. Histidine\n",
+    "Histidine is notoriously tricky, because it exists in no less than three different protonation states at biological pH (7.4) - the \"delta-protonated\" form, referred to with residue name `HID`; the \"epsilon-protonated\" form aka `HIE`; and the doubly-protonated form `HIP`, which has a +1 charge. Unfortunately, crystallography isn't usually able to resolve the difference between these three.\n",
+    "\n",
+    "Luckily, these histidines are pretty far from the ligand binding site, so their protonation is unlikely to affect the dynamics. We'll therefore use the `guess_histidine_states` function to assign a reasonable starting guess."
    ]
   },
   {
@@ -506,28 +257,19 @@
    },
    "outputs": [],
    "source": [
-    "for atom in pbmol.atoms:\n",
-    "    if atom.formalcharge != 0:\n",
-    "        print atom\n",
-    "        break\n",
-    "else:\n",
-    "    print 'no'"
+    "mdt.guess_histidine_states(dehydrated)"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### C. Assign partial charges and a GAFF forcefield"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "To assign force field parameters to this molecule, each atom will need 1) a GAFF atom type, and 2) a partial charge.\n",
+    "## IV. Prep for dynamics\n",
+    "\n",
+    "With these problems fixed, we can succesfully assigne a forcefield and set up the simulation.\n",
     "\n",
-    "For the charges, we'll use the fast (but not particularly accurate) AM1-BCC method to compute partial charges for the atoms."
+    "### A. Assign the forcefield\n",
+    "Now that we have parameters for the drug and have dealt with histidine, the forcefield assignment will succeed:"
    ]
   },
   {
@@ -538,18 +280,16 @@
    },
    "outputs": [],
    "source": [
-    "drugmol.charge"
+    "sim_mol = mdt.assign_forcefield(dehydrated, parameters=drug_parameters)"
    ]
   },
   {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
+   "cell_type": "markdown",
+   "metadata": {},
    "source": [
-    "result = drugmol.get_gaff_parameters(charge='am1-bcc', )"
+    "### B. Attach and configure simulation methods\n",
+    "\n",
+    "Armed with the forcefield parameters, we can connect an energy model to compute energies and forces, and an integrator to create trajectories:"
    ]
   },
   {
@@ -560,38 +300,17 @@
    },
    "outputs": [],
    "source": [
-    "print drugmol.write(format='pdb')"
+    "sim_mol.set_energy_model(mdt.models.OpenMMPotential, implicit_solvent='obc', cutoff=8.0*u.angstrom)\n",
+    "sim_mol.set_integrator(mdt.integrators.OpenMMLangevin, timestep=2.0*u.fs)\n",
+    "sim_mol.configure_methods()"
    ]
   },
   {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mol = bb.from_smiles('C1=CCNOC1')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
+   "cell_type": "markdown",
+   "metadata": {},
    "source": [
-    "#include commands as file ... stdout, stderr in main display"
+    "### D. Equilibrate the protein\n",
+    "The next series of cells first minimize the crystal structure to remove clashes, then heats the system to 300K."
    ]
   },
   {
@@ -602,46 +321,8 @@
    },
    "outputs": [],
    "source": [
-    "reload(bb.interfaces.ambertools)\n",
-    "bb.interfaces.ambertools.am1_bcc_charges(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_name('bipyridine')"
+    "mintraj = sim_mol.minimize()\n",
+    "mintraj.draw()"
    ]
   },
   {
@@ -652,7 +333,7 @@
    },
    "outputs": [],
    "source": [
-    "mol.draw(height=300, width=300, show_2dhydrogens=True)"
+    "traj = sim_mol.run(40*u.ps)"
    ]
   },
   {
@@ -663,17 +344,9 @@
    },
    "outputs": [],
    "source": [
-    "mdt.widgets.Symmetrizer(mdt.from_smiles('CC'))"
+    "viewer = traj.draw(display=True)\n",
+    "viewer.autostyle()"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {
diff --git a/moldesign/interfaces/biopython_interface.py b/moldesign/interfaces/biopython_interface.py
index cb61422..0e99987 100644
--- a/moldesign/interfaces/biopython_interface.py
+++ b/moldesign/interfaces/biopython_interface.py
@@ -13,6 +13,7 @@
 # limitations under the License.
 
 import itertools
+import string
 
 import Bio.PDB
 import Bio.PDB.MMCIF2Dict
@@ -85,9 +86,12 @@ def biopy_to_mol(struc):
     """
     # TODO: assign bonds using 1) CONECT records, 2) residue templates, 3) distance
     newatoms = []
+    backup_chain_names = list(string.ascii_uppercase)
 
     for chain in struc.get_chains():
         tmp, pdbidx, pdbid = chain.get_full_id()
+        if not pdbid.strip():
+            pdbid = backup_chain_names.pop()
         newchain = mdt.Chain(pdbname=pdbid.strip())
 
         for residue in chain.get_residues():
diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index 42e4f02..83061c9 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -207,7 +207,8 @@ def mol_to_pybel(mdtmol):
         obres.AddAtom(obatom)
         obres.SetHetAtom(obatom, not atom.residue.is_standard_residue)
         obres.SetAtomID(obatom, atom.name)
-        obres.SetSerialNum(obatom, atom.pdbindex)
+        obres.SetSerialNum(obatom,
+                           mdt.utils.if_not_none(atom.pdbindex, atom.index+1))
 
     for atom in mdtmol.bond_graph:
         a1 = atommap[atom]
@@ -276,7 +277,7 @@ def pybel_to_mol(pbmol, atom_names=True, **kwargs):
 
         if chain_id_num not in newchains:
             # create new chain
-            if not mdt.utils.is_printable(chain_id.strip()):
+            if not mdt.utils.is_printable(chain_id.strip()) or not chain_id.strip():
                 chain_id = backup_chain_names.pop()
                 print 'WARNING: assigned name %s to unnamed chain object @ %s' % (
                     chain_id, hex(chain_id_num))
@@ -289,7 +290,7 @@ def pybel_to_mol(pbmol, atom_names=True, **kwargs):
             # Create new residue
             pdb_idx = obres.GetNum()
             res = mdt.Residue(pdbname=resname,
-                                   pdbindex=pdb_idx)
+                              pdbindex=pdb_idx)
             newresidues[residx] = res
             chn.add(res)
             res.chain = chn
diff --git a/moldesign/uibase/logwidget.py b/moldesign/uibase/logwidget.py
index 4994c57..09cbafb 100644
--- a/moldesign/uibase/logwidget.py
+++ b/moldesign/uibase/logwidget.py
@@ -204,7 +204,15 @@ def _capture_logging_displays(display=False, **kwargs):
 
 
 def _finalize_logging_displays(display=True, **kwargs):
-    pass
+    import pyccc.ui
+    global _current_tabs
+
+    if not _current_tabs: return
+
+    for display in _current_tabs.children:
+        if isinstance(display, pyccc.ui.JobStatusDisplay):
+            display.update()
+
 
 # FOR NOW, *always* enable the logging widgets
 enable_logging_widgets(True)
diff --git a/moldesign/widgets/trajectory.py b/moldesign/widgets/trajectory.py
index b8c6e66..67c0e0c 100644
--- a/moldesign/widgets/trajectory.py
+++ b/moldesign/widgets/trajectory.py
@@ -32,7 +32,7 @@ class TrajectoryViewer(selector.SelectionGroup):
     """
 
     def __init__(self, trajectory, display=False, **kwargs):
-        from IPython.display import display
+        from IPython.display import display as displaynow
 
         self.default_fps = 10
         self.traj = trajectory
@@ -41,14 +41,14 @@ def __init__(self, trajectory, display=False, **kwargs):
         self.viewer, self.view_container = self.make_viewer()
         for frame in self.traj.frames[1:]:
             self.viewer.append_frame(positions=frame.positions,
-                                     wfn=frame.get('wfn',None),
+                                     wfn=frame.get('wfn', None),
                                      render=False)
         self.make_controls()
         self.pane.children = [self.view_container, self.controls]
         super(TrajectoryViewer, self).__init__([self.pane, AtomInspector()], **kwargs)
         self.update_selections('initialization', {'framenum': 0})
         if display:
-            display(self)
+            displaynow(self)
 
     def make_viewer(self):
         viewer = self.traj._tempmol.draw3d(style='licorice')

From 01dbb3a06866263acdee1710e84895ebe1f6fa6f Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 16 Aug 2016 19:28:03 -0700
Subject: [PATCH 22/64] Expand test coverage and fix some bugs the tests
 exposed

---
 moldesign/_tests/data/3aid.cif             | 3108 ++++++++++++++++++++
 moldesign/_tests/data/3aid.pdb             | 2354 +++++++++++++++
 moldesign/_tests/test_distributed.py       |   12 -
 moldesign/_tests/test_io.py                |   11 +-
 moldesign/_tests/test_math.py              |    1 +
 moldesign/_tests/test_openmm.py            |   31 -
 moldesign/_tests/test_primary_structure.py |  134 +
 moldesign/_tests/test_tools.py             |   61 +-
 moldesign/fileio.py                        |    3 +-
 moldesign/models/base.py                   |    4 +-
 moldesign/molecules/chain.py               |    3 +-
 moldesign/molecules/residue.py             |    5 +
 12 files changed, 5670 insertions(+), 57 deletions(-)
 create mode 100644 moldesign/_tests/data/3aid.cif
 create mode 100644 moldesign/_tests/data/3aid.pdb
 delete mode 100644 moldesign/_tests/test_distributed.py
 delete mode 100644 moldesign/_tests/test_openmm.py
 create mode 100644 moldesign/_tests/test_primary_structure.py

diff --git a/moldesign/_tests/data/3aid.cif b/moldesign/_tests/data/3aid.cif
new file mode 100644
index 0000000..9ffb439
--- /dev/null
+++ b/moldesign/_tests/data/3aid.cif
@@ -0,0 +1,3108 @@
+data_3AID
+# 
+_entry.id   3AID 
+# 
+_audit_conform.dict_name       mmcif_pdbx.dic 
+_audit_conform.dict_version    4.007 
+_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
+# 
+_database_2.database_id     PDB 
+_database_2.database_code   3AID 
+# 
+loop_
+_database_PDB_rev.num 
+_database_PDB_rev.date 
+_database_PDB_rev.date_original 
+_database_PDB_rev.status 
+_database_PDB_rev.replaces 
+_database_PDB_rev.mod_type 
+1 1997-09-17 1997-05-15 ? 3AID 0 
+2 2003-04-01 ?          ? 3AID 1 
+3 2009-02-24 ?          ? 3AID 1 
+# 
+loop_
+_database_PDB_rev_record.rev_num 
+_database_PDB_rev_record.type 
+_database_PDB_rev_record.details 
+2 JRNL  ? 
+3 VERSN ? 
+# 
+_pdbx_database_status.status_code    REL 
+_pdbx_database_status.entry_id       3AID 
+_pdbx_database_status.deposit_site   ? 
+_pdbx_database_status.process_site   ? 
+_pdbx_database_status.SG_entry       . 
+# 
+loop_
+_audit_author.name 
+_audit_author.pdbx_ordinal 
+'Rutenber, E.E.' 1 
+'Stroud, R.M.'   2 
+# 
+_citation.id                        primary 
+_citation.title                     
+;A new class of HIV-1 protease inhibitor: the crystallographic structure, inhibition and chemical synthesis of an aminimide peptide isostere.
+;
+_citation.journal_abbrev            Bioorg.Med.Chem. 
+_citation.journal_volume            4 
+_citation.page_first                1545 
+_citation.page_last                 1558 
+_citation.year                      1996 
+_citation.journal_id_ASTM           BMECEP 
+_citation.country                   UK 
+_citation.journal_id_ISSN           0968-0896 
+_citation.journal_id_CSD            1200 
+_citation.book_publisher            ? 
+_citation.pdbx_database_id_PubMed   8894111 
+_citation.pdbx_database_id_DOI      '10.1016/0968-0896(96)00147-2' 
+# 
+loop_
+_citation_author.citation_id 
+_citation_author.name 
+_citation_author.ordinal 
+primary 'Rutenber, E.E.'  1 
+primary 'McPhee, F.'      2 
+primary 'Kaplan, A.P.'    3 
+primary 'Gallion, S.L.'   4 
+primary 'Hogan Jr., J.C.' 5 
+primary 'Craik, C.S.'     6 
+primary 'Stroud, R.M.'    7 
+# 
+_cell.entry_id           3AID 
+_cell.length_a           53.100 
+_cell.length_b           61.000 
+_cell.length_c           63.200 
+_cell.angle_alpha        90.00 
+_cell.angle_beta         90.00 
+_cell.angle_gamma        90.00 
+_cell.Z_PDB              8 
+_cell.pdbx_unique_axis   ? 
+# 
+_symmetry.entry_id                         3AID 
+_symmetry.space_group_name_H-M             'P 21 21 21' 
+_symmetry.pdbx_full_space_group_name_H-M   ? 
+_symmetry.cell_setting                     ? 
+_symmetry.Int_Tables_number                ? 
+# 
+loop_
+_entity.id 
+_entity.type 
+_entity.src_method 
+_entity.pdbx_description 
+_entity.formula_weight 
+_entity.pdbx_number_of_molecules 
+_entity.details 
+_entity.pdbx_mutation 
+_entity.pdbx_fragment 
+_entity.pdbx_ec 
+1 polymer     man 'HUMAN IMMUNODEFICIENCY VIRUS PROTEASE'                                                              10801.857 2 
+? Q7K ? 3.4.23.16 
+2 non-polymer syn 'BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM' 504.648   1 
+? ?   ? ?         
+3 water       nat water                                                                                                18.015    8 
+? ?   ? ?         
+# 
+loop_
+_entity_keywords.entity_id 
+_entity_keywords.text 
+1 ? 
+2 ? 
+3 ? 
+# 
+loop_
+_entity_name_com.entity_id 
+_entity_name_com.name 
+1 'HIV PROTEASE, HIV PR' 
+2 ?                      
+3 ?                      
+# 
+_entity_poly.entity_id                      1 
+_entity_poly.type                           'polypeptide(L)' 
+_entity_poly.nstd_linkage                   no 
+_entity_poly.nstd_monomer                   no 
+_entity_poly.pdbx_seq_one_letter_code       
+;PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPT
+PVNIIGRNLLTQIGCTLNF
+;
+_entity_poly.pdbx_seq_one_letter_code_can   
+;PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPT
+PVNIIGRNLLTQIGCTLNF
+;
+_entity_poly.pdbx_strand_id                 A,B 
+# 
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.num 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.hetero 
+1 1  PRO n 
+1 2  GLN n 
+1 3  ILE n 
+1 4  THR n 
+1 5  LEU n 
+1 6  TRP n 
+1 7  LYS n 
+1 8  ARG n 
+1 9  PRO n 
+1 10 LEU n 
+1 11 VAL n 
+1 12 THR n 
+1 13 ILE n 
+1 14 ARG n 
+1 15 ILE n 
+1 16 GLY n 
+1 17 GLY n 
+1 18 GLN n 
+1 19 LEU n 
+1 20 LYS n 
+1 21 GLU n 
+1 22 ALA n 
+1 23 LEU n 
+1 24 LEU n 
+1 25 ASP n 
+1 26 THR n 
+1 27 GLY n 
+1 28 ALA n 
+1 29 ASP n 
+1 30 ASP n 
+1 31 THR n 
+1 32 VAL n 
+1 33 LEU n 
+1 34 GLU n 
+1 35 GLU n 
+1 36 MET n 
+1 37 ASN n 
+1 38 LEU n 
+1 39 PRO n 
+1 40 GLY n 
+1 41 LYS n 
+1 42 TRP n 
+1 43 LYS n 
+1 44 PRO n 
+1 45 LYS n 
+1 46 MET n 
+1 47 ILE n 
+1 48 GLY n 
+1 49 GLY n 
+1 50 ILE n 
+1 51 GLY n 
+1 52 GLY n 
+1 53 PHE n 
+1 54 ILE n 
+1 55 LYS n 
+1 56 VAL n 
+1 57 ARG n 
+1 58 GLN n 
+1 59 TYR n 
+1 60 ASP n 
+1 61 GLN n 
+1 62 ILE n 
+1 63 PRO n 
+1 64 VAL n 
+1 65 GLU n 
+1 66 ILE n 
+1 67 CYS n 
+1 68 GLY n 
+1 69 HIS n 
+1 70 LYS n 
+1 71 ALA n 
+1 72 ILE n 
+1 73 GLY n 
+1 74 THR n 
+1 75 VAL n 
+1 76 LEU n 
+1 77 VAL n 
+1 78 GLY n 
+1 79 PRO n 
+1 80 THR n 
+1 81 PRO n 
+1 82 VAL n 
+1 83 ASN n 
+1 84 ILE n 
+1 85 ILE n 
+1 86 GLY n 
+1 87 ARG n 
+1 88 ASN n 
+1 89 LEU n 
+1 90 LEU n 
+1 91 THR n 
+1 92 GLN n 
+1 93 ILE n 
+1 94 GLY n 
+1 95 CYS n 
+1 96 THR n 
+1 97 LEU n 
+1 98 ASN n 
+1 99 PHE n 
+# 
+_entity_src_gen.entity_id                          1 
+_entity_src_gen.gene_src_common_name               ? 
+_entity_src_gen.gene_src_genus                     Lentivirus 
+_entity_src_gen.pdbx_gene_src_gene                 ? 
+_entity_src_gen.gene_src_species                   ? 
+_entity_src_gen.gene_src_strain                    ? 
+_entity_src_gen.gene_src_tissue                    ? 
+_entity_src_gen.gene_src_tissue_fraction           ? 
+_entity_src_gen.gene_src_details                   ? 
+_entity_src_gen.pdbx_gene_src_fragment             ? 
+_entity_src_gen.pdbx_gene_src_scientific_name      'Human immunodeficiency virus 1' 
+_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     11676 
+_entity_src_gen.pdbx_gene_src_variant              'SF1 ISOLATE' 
+_entity_src_gen.pdbx_gene_src_cell_line            ? 
+_entity_src_gen.pdbx_gene_src_atcc                 ? 
+_entity_src_gen.pdbx_gene_src_organ                ? 
+_entity_src_gen.pdbx_gene_src_organelle            ? 
+_entity_src_gen.pdbx_gene_src_cell                 ? 
+_entity_src_gen.pdbx_gene_src_cellular_location    ? 
+_entity_src_gen.host_org_common_name               ? 
+_entity_src_gen.pdbx_host_org_scientific_name      'Escherichia coli' 
+_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     562 
+_entity_src_gen.host_org_genus                     Escherichia 
+_entity_src_gen.pdbx_host_org_gene                 ? 
+_entity_src_gen.pdbx_host_org_organ                ? 
+_entity_src_gen.host_org_species                   ? 
+_entity_src_gen.pdbx_host_org_tissue               ? 
+_entity_src_gen.pdbx_host_org_tissue_fraction      ? 
+_entity_src_gen.pdbx_host_org_strain               ? 
+_entity_src_gen.pdbx_host_org_variant              ? 
+_entity_src_gen.pdbx_host_org_cell_line            ? 
+_entity_src_gen.pdbx_host_org_atcc                 ? 
+_entity_src_gen.pdbx_host_org_culture_collection   ? 
+_entity_src_gen.pdbx_host_org_cell                 ? 
+_entity_src_gen.pdbx_host_org_organelle            ? 
+_entity_src_gen.pdbx_host_org_cellular_location    ? 
+_entity_src_gen.pdbx_host_org_vector_type          ? 
+_entity_src_gen.pdbx_host_org_vector               ? 
+_entity_src_gen.plasmid_name                       ? 
+_entity_src_gen.plasmid_details                    ? 
+_entity_src_gen.pdbx_description                   ? 
+# 
+_struct_ref.id                         1 
+_struct_ref.db_name                    UNP 
+_struct_ref.db_code                    POL_HV1A2 
+_struct_ref.entity_id                  1 
+_struct_ref.pdbx_db_accession          P03369 
+_struct_ref.pdbx_align_begin           1 
+_struct_ref.pdbx_seq_one_letter_code   
+;FFREDLAFLQGKAREFSSEQTRANSPTRRELQVWGGENNSLSEAGADRQGTVSFNFPQITLWQRPLVTIRIGGQLKEALL
+DTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPI
+ETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQ
+DFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMT
+KILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIM
+LPEKDSWTVNDIQKLVGKLNWASQIYAGIKVKQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHEVYYDPSKDL
+VAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKVSTESIVIWGKIPKFKLPIQKETWEAWWMEY
+WQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTDRGRQKVVSIADTTNQKTELQAIHLA
+LQDSGLEVNIVTDSQYALGIIQAQPDKSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVLFLNGI
+DKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKIILVAVHVASGYIE
+AEVIPAETGQETAYFLLKLAGRWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNNELKKIIGQV
+RDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDNKDPLWKGPAKLLWKG
+EGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED
+;
+_struct_ref.biol_id                    . 
+# 
+loop_
+_struct_ref_seq.align_id 
+_struct_ref_seq.ref_id 
+_struct_ref_seq.pdbx_PDB_id_code 
+_struct_ref_seq.pdbx_strand_id 
+_struct_ref_seq.seq_align_beg 
+_struct_ref_seq.pdbx_seq_align_beg_ins_code 
+_struct_ref_seq.seq_align_end 
+_struct_ref_seq.pdbx_seq_align_end_ins_code 
+_struct_ref_seq.pdbx_db_accession 
+_struct_ref_seq.db_align_beg 
+_struct_ref_seq.pdbx_db_align_beg_ins_code 
+_struct_ref_seq.db_align_end 
+_struct_ref_seq.pdbx_db_align_end_ins_code 
+_struct_ref_seq.pdbx_auth_seq_align_beg 
+_struct_ref_seq.pdbx_auth_seq_align_end 
+1 1 3AID A 1 ? 99 ? P03369 57 ? 155 ? 1 99 
+2 1 3AID B 1 ? 99 ? P03369 57 ? 155 ? 1 99 
+# 
+loop_
+_struct_ref_seq_dif.align_id 
+_struct_ref_seq_dif.pdbx_pdb_id_code 
+_struct_ref_seq_dif.mon_id 
+_struct_ref_seq_dif.pdbx_pdb_strand_id 
+_struct_ref_seq_dif.seq_num 
+_struct_ref_seq_dif.pdbx_pdb_ins_code 
+_struct_ref_seq_dif.pdbx_seq_db_name 
+_struct_ref_seq_dif.pdbx_seq_db_accession_code 
+_struct_ref_seq_dif.db_mon_id 
+_struct_ref_seq_dif.pdbx_seq_db_seq_num 
+_struct_ref_seq_dif.details 
+_struct_ref_seq_dif.pdbx_auth_seq_num 
+_struct_ref_seq_dif.pdbx_ordinal 
+1 3AID LYS A 7 ? UNP P03369 GLN 63 ENGINEERED 7 1 
+2 3AID LYS B 7 ? UNP P03369 GLN 63 ENGINEERED 7 2 
+# 
+loop_
+_chem_comp.id 
+_chem_comp.type 
+_chem_comp.mon_nstd_flag 
+_chem_comp.name 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula 
+_chem_comp.formula_weight 
+PRO 'L-peptide linking' y PROLINE                                                                                              ? 
+'C5 H9 N O2'      115.132 
+GLN 'L-peptide linking' y GLUTAMINE                                                                                            ? 
+'C5 H10 N2 O3'    146.146 
+ILE 'L-peptide linking' y ISOLEUCINE                                                                                           ? 
+'C6 H13 N O2'     131.174 
+THR 'L-peptide linking' y THREONINE                                                                                            ? 
+'C4 H9 N O3'      119.120 
+LEU 'L-peptide linking' y LEUCINE                                                                                              ? 
+'C6 H13 N O2'     131.174 
+TRP 'L-peptide linking' y TRYPTOPHAN                                                                                           ? 
+'C11 H12 N2 O2'   204.228 
+LYS 'L-peptide linking' y LYSINE                                                                                               ? 
+'C6 H15 N2 O2 1'  147.197 
+ARG 'L-peptide linking' y ARGININE                                                                                             ? 
+'C6 H15 N4 O2 1'  175.210 
+VAL 'L-peptide linking' y VALINE                                                                                               ? 
+'C5 H11 N O2'     117.147 
+GLY 'PEPTIDE LINKING'   y GLYCINE                                                                                              ? 
+'C2 H5 N O2'      75.067  
+GLU 'L-peptide linking' y 'GLUTAMIC ACID'                                                                                      ? 
+'C5 H9 N O4'      147.130 
+ALA 'L-peptide linking' y ALANINE                                                                                              ? 
+'C3 H7 N O2'      89.094  
+ASP 'L-peptide linking' y 'ASPARTIC ACID'                                                                                      ? 
+'C4 H7 N O4'      133.104 
+MET 'L-peptide linking' y METHIONINE                                                                                           ? 
+'C5 H11 N O2 S'   149.207 
+ASN 'L-peptide linking' y ASPARAGINE                                                                                           ? 
+'C4 H8 N2 O3'     132.119 
+PHE 'L-peptide linking' y PHENYLALANINE                                                                                        ? 
+'C9 H11 N O2'     165.191 
+TYR 'L-peptide linking' y TYROSINE                                                                                             ? 
+'C9 H11 N O3'     181.191 
+CYS 'L-peptide linking' y CYSTEINE                                                                                             ? 
+'C3 H7 N O2 S'    121.154 
+HIS 'L-peptide linking' y HISTIDINE                                                                                            ? 
+'C6 H10 N3 O2 1'  156.164 
+ARQ NON-POLYMER         . 'BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM' ? 
+'C30 H38 N3 O4 1' 504.648 
+HOH NON-POLYMER         . WATER                                                                                                ? 
+'H2 O'            18.015  
+# 
+_exptl.entry_id          3AID 
+_exptl.method            'X-RAY DIFFRACTION' 
+_exptl.crystals_number   1 
+# 
+_exptl_crystal.id                    1 
+_exptl_crystal.density_meas          ? 
+_exptl_crystal.density_Matthews      2.37 
+_exptl_crystal.density_percent_sol   48.04 
+_exptl_crystal.description           ? 
+# 
+_exptl_crystal_grow.crystal_id      1 
+_exptl_crystal_grow.method          ? 
+_exptl_crystal_grow.temp            ? 
+_exptl_crystal_grow.temp_details    ? 
+_exptl_crystal_grow.pH              5.4 
+_exptl_crystal_grow.pdbx_pH_range   ? 
+_exptl_crystal_grow.pdbx_details    'pH 5.4' 
+# 
+_diffrn.id                     1 
+_diffrn.ambient_temp           287 
+_diffrn.ambient_temp_details   ? 
+_diffrn.crystal_id             1 
+# 
+_diffrn_detector.diffrn_id              1 
+_diffrn_detector.detector               'AREA DETECTOR' 
+_diffrn_detector.type                   SIEMENS 
+_diffrn_detector.pdbx_collection_date   1995-01 
+_diffrn_detector.details                ? 
+# 
+_diffrn_radiation.diffrn_id                        1 
+_diffrn_radiation.wavelength_id                    1 
+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
+_diffrn_radiation.monochromator                    'GRAPHITE(002)' 
+_diffrn_radiation.pdbx_diffrn_protocol             ? 
+_diffrn_radiation.pdbx_scattering_type             x-ray 
+# 
+_diffrn_radiation_wavelength.id           1 
+_diffrn_radiation_wavelength.wavelength   1.5418 
+_diffrn_radiation_wavelength.wt           1.0 
+# 
+_diffrn_source.diffrn_id                   1 
+_diffrn_source.source                      'ROTATING ANODE' 
+_diffrn_source.type                        'RIGAKU RUH3R' 
+_diffrn_source.pdbx_synchrotron_site       ? 
+_diffrn_source.pdbx_synchrotron_beamline   ? 
+_diffrn_source.pdbx_wavelength             1.5418 
+_diffrn_source.pdbx_wavelength_list        ? 
+# 
+_reflns.entry_id                     3AID 
+_reflns.observed_criterion_sigma_I   0.0 
+_reflns.observed_criterion_sigma_F   ? 
+_reflns.d_resolution_low             100. 
+_reflns.d_resolution_high            2.5 
+_reflns.number_obs                   14215 
+_reflns.number_all                   ? 
+_reflns.percent_possible_obs         87. 
+_reflns.pdbx_Rmerge_I_obs            0.0810000 
+_reflns.pdbx_Rsym_value              0.0810000 
+_reflns.pdbx_netI_over_sigmaI        ? 
+_reflns.B_iso_Wilson_estimate        ? 
+_reflns.pdbx_redundancy              2.2 
+_reflns.pdbx_ordinal                 1 
+_reflns.pdbx_diffrn_id               1 
+# 
+_computing.entry_id                           3AID 
+_computing.pdbx_data_reduction_ii             SIEMENS 
+_computing.pdbx_data_reduction_ds             SIEMENS 
+_computing.data_collection                    ? 
+_computing.structure_solution                 'X-PLOR 2.0' 
+_computing.structure_refinement               'X-PLOR 2.0' 
+_computing.pdbx_structure_refinement_method   ? 
+# 
+_refine.entry_id                               3AID 
+_refine.ls_number_reflns_obs                   6864 
+_refine.ls_number_reflns_all                   ? 
+_refine.pdbx_ls_sigma_I                        ? 
+_refine.pdbx_ls_sigma_F                        0.0 
+_refine.pdbx_data_cutoff_high_absF             ? 
+_refine.pdbx_data_cutoff_low_absF              ? 
+_refine.pdbx_data_cutoff_high_rms_absF         ? 
+_refine.ls_d_res_low                           7.0 
+_refine.ls_d_res_high                          2.5 
+_refine.ls_percent_reflns_obs                  88. 
+_refine.ls_R_factor_obs                        0.1800000 
+_refine.ls_R_factor_all                        ? 
+_refine.ls_R_factor_R_work                     0.1800000 
+_refine.ls_R_factor_R_free                     ? 
+_refine.ls_R_factor_R_free_error               ? 
+_refine.ls_R_factor_R_free_error_details       ? 
+_refine.ls_percent_reflns_R_free               ? 
+_refine.ls_number_reflns_R_free                ? 
+_refine.ls_number_parameters                   ? 
+_refine.ls_number_restraints                   ? 
+_refine.occupancy_min                          ? 
+_refine.occupancy_max                          ? 
+_refine.B_iso_mean                             ? 
+_refine.aniso_B[1][1]                          ? 
+_refine.aniso_B[2][2]                          ? 
+_refine.aniso_B[3][3]                          ? 
+_refine.aniso_B[1][2]                          ? 
+_refine.aniso_B[1][3]                          ? 
+_refine.aniso_B[2][3]                          ? 
+_refine.solvent_model_details                  ? 
+_refine.solvent_model_param_ksol               ? 
+_refine.solvent_model_param_bsol               ? 
+_refine.pdbx_ls_cross_valid_method             ? 
+_refine.details                                ? 
+_refine.pdbx_starting_model                    'PDB ENTRY 3HVP' 
+_refine.pdbx_method_to_determine_struct        'MOLECULAR REPLACEMENT' 
+_refine.pdbx_isotropic_thermal_model           ? 
+_refine.pdbx_stereochemistry_target_values     ? 
+_refine.pdbx_stereochem_target_val_spec_case   ? 
+_refine.pdbx_R_Free_selection_details          ? 
+_refine.pdbx_overall_ESU_R                     ? 
+_refine.pdbx_overall_ESU_R_Free                ? 
+_refine.overall_SU_ML                          ? 
+_refine.overall_SU_B                           ? 
+_refine.pdbx_refine_id                         'X-RAY DIFFRACTION' 
+_refine.pdbx_diffrn_id                         1 
+# 
+_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
+_refine_hist.cycle_id                         LAST 
+_refine_hist.pdbx_number_atoms_protein        1516 
+_refine_hist.pdbx_number_atoms_nucleic_acid   0 
+_refine_hist.pdbx_number_atoms_ligand         37 
+_refine_hist.number_atoms_solvent             8 
+_refine_hist.number_atoms_total               1561 
+_refine_hist.d_res_high                       2.5 
+_refine_hist.d_res_low                        7.0 
+# 
+loop_
+_refine_ls_restr.type 
+_refine_ls_restr.dev_ideal 
+_refine_ls_restr.dev_ideal_target 
+_refine_ls_restr.weight 
+_refine_ls_restr.number 
+_refine_ls_restr.pdbx_refine_id 
+x_bond_d                0.021 ? ? ? 'X-RAY DIFFRACTION' 
+x_bond_d_na             ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_bond_d_prot           ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_d               ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_d_na            ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_d_prot          ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_deg             3.50  ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_deg_na          ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_deg_prot        ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_dihedral_angle_d      30.1  ? ? ? 'X-RAY DIFFRACTION' 
+x_dihedral_angle_d_na   ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_dihedral_angle_d_prot ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_improper_angle_d      16.4  ? ? ? 'X-RAY DIFFRACTION' 
+x_improper_angle_d_na   ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_improper_angle_d_prot ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_mcbond_it             ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_mcangle_it            ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_scbond_it             ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_scangle_it            ?     ? ? ? 'X-RAY DIFFRACTION' 
+# 
+loop_
+_pdbx_xplor_file.serial_no 
+_pdbx_xplor_file.param_file 
+_pdbx_xplor_file.topol_file 
+_pdbx_xplor_file.pdbx_refine_id 
+1 PARAM19X.PRO TOPH19X.PRO 'X-RAY DIFFRACTION' 
+2 ?            ?           'X-RAY DIFFRACTION' 
+# 
+_struct.entry_id                  3AID 
+_struct.title                     
+;A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND CHEMICAL SYNTHESIS OF AN AMINIMIDE PEPTIDE ISOSTERE
+;
+_struct.pdbx_descriptor           
+;HUMAN IMMUNODEFICIENCY VIRUS PROTEASE, BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM
+;
+_struct.pdbx_model_details        ? 
+_struct.pdbx_CASP_flag            ? 
+_struct.pdbx_model_type_details   ? 
+# 
+_struct_keywords.entry_id        3AID 
+_struct_keywords.pdbx_keywords   'ASPARTYL PROTEASE' 
+_struct_keywords.text            'ASPARTYL PROTEASE, PROTEASE, HIV, PEPTIDE ISOSTERE INHIBITOR, DRUG DESIGN' 
+# 
+loop_
+_struct_asym.id 
+_struct_asym.pdbx_blank_PDB_chainid_flag 
+_struct_asym.pdbx_modified 
+_struct_asym.entity_id 
+_struct_asym.details 
+A N N 1 ? 
+B N N 1 ? 
+C N N 2 ? 
+D N N 3 ? 
+E N N 3 ? 
+# 
+_struct_biol.id   1 
+# 
+loop_
+_struct_conf.conf_type_id 
+_struct_conf.id 
+_struct_conf.pdbx_PDB_helix_id 
+_struct_conf.beg_label_comp_id 
+_struct_conf.beg_label_asym_id 
+_struct_conf.beg_label_seq_id 
+_struct_conf.pdbx_beg_PDB_ins_code 
+_struct_conf.end_label_comp_id 
+_struct_conf.end_label_asym_id 
+_struct_conf.end_label_seq_id 
+_struct_conf.pdbx_end_PDB_ins_code 
+_struct_conf.beg_auth_comp_id 
+_struct_conf.beg_auth_asym_id 
+_struct_conf.beg_auth_seq_id 
+_struct_conf.end_auth_comp_id 
+_struct_conf.end_auth_asym_id 
+_struct_conf.end_auth_seq_id 
+_struct_conf.pdbx_PDB_helix_class 
+_struct_conf.details 
+_struct_conf.pdbx_PDB_helix_length 
+HELX_P HELX_P1 1 ARG A 87 ? LEU A 90 ? ARG A 87 LEU A 90 1 ? 4 
+HELX_P HELX_P2 2 ARG B 87 ? LEU B 90 ? ARG B 87 LEU B 90 1 ? 4 
+# 
+_struct_conf_type.id          HELX_P 
+_struct_conf_type.criteria    ? 
+_struct_conf_type.reference   ? 
+# 
+loop_
+_struct_sheet.id 
+_struct_sheet.type 
+_struct_sheet.number_strands 
+_struct_sheet.details 
+A ? 4 ? 
+B ? 3 ? 
+C ? 2 ? 
+D ? 2 ? 
+E ? 3 ? 
+F ? 2 ? 
+# 
+loop_
+_struct_sheet_order.sheet_id 
+_struct_sheet_order.range_id_1 
+_struct_sheet_order.range_id_2 
+_struct_sheet_order.offset 
+_struct_sheet_order.sense 
+A 1 2 ? anti-parallel 
+A 2 3 ? anti-parallel 
+A 3 4 ? anti-parallel 
+B 1 2 ? anti-parallel 
+B 2 3 ? anti-parallel 
+C 1 2 ? anti-parallel 
+D 1 2 ? anti-parallel 
+E 1 2 ? anti-parallel 
+E 2 3 ? anti-parallel 
+F 1 2 ? anti-parallel 
+# 
+loop_
+_struct_sheet_range.sheet_id 
+_struct_sheet_range.id 
+_struct_sheet_range.beg_label_comp_id 
+_struct_sheet_range.beg_label_asym_id 
+_struct_sheet_range.beg_label_seq_id 
+_struct_sheet_range.pdbx_beg_PDB_ins_code 
+_struct_sheet_range.end_label_comp_id 
+_struct_sheet_range.end_label_asym_id 
+_struct_sheet_range.end_label_seq_id 
+_struct_sheet_range.pdbx_end_PDB_ins_code 
+_struct_sheet_range.symmetry 
+_struct_sheet_range.beg_auth_comp_id 
+_struct_sheet_range.beg_auth_asym_id 
+_struct_sheet_range.beg_auth_seq_id 
+_struct_sheet_range.end_auth_comp_id 
+_struct_sheet_range.end_auth_asym_id 
+_struct_sheet_range.end_auth_seq_id 
+A 1 GLN A 18 ? LEU A 23 ? ? GLN A 18 LEU A 23 
+A 2 LEU A 10 ? ILE A 15 ? ? LEU A 10 ILE A 15 
+A 3 ILE A 62 ? ILE A 66 ? ? ILE A 62 ILE A 66 
+A 4 HIS A 69 ? GLY A 73 ? ? HIS A 69 GLY A 73 
+B 1 LYS A 43 ? GLY A 49 ? ? LYS A 43 GLY A 49 
+B 2 GLY A 52 ? TYR A 59 ? ? GLY A 52 TYR A 59 
+B 3 VAL A 75 ? GLY A 78 ? ? VAL A 75 GLY A 78 
+C 1 THR A 96 ? ASN A 98 ? ? THR A 96 ASN A 98 
+C 2 THR B 96 ? ASN B 98 ? ? THR B 96 ASN B 98 
+D 1 LEU B 10 ? ILE B 15 ? ? LEU B 10 ILE B 15 
+D 2 GLN B 18 ? LEU B 23 ? ? GLN B 18 LEU B 23 
+E 1 TRP B 42 ? GLY B 49 ? ? TRP B 42 GLY B 49 
+E 2 GLY B 52 ? TYR B 59 ? ? GLY B 52 TYR B 59 
+E 3 VAL B 75 ? GLY B 78 ? ? VAL B 75 GLY B 78 
+F 1 ILE B 62 ? ILE B 66 ? ? ILE B 62 ILE B 66 
+F 2 HIS B 69 ? GLY B 73 ? ? HIS B 69 GLY B 73 
+# 
+loop_
+_pdbx_struct_sheet_hbond.sheet_id 
+_pdbx_struct_sheet_hbond.range_id_1 
+_pdbx_struct_sheet_hbond.range_id_2 
+_pdbx_struct_sheet_hbond.range_1_label_atom_id 
+_pdbx_struct_sheet_hbond.range_1_label_comp_id 
+_pdbx_struct_sheet_hbond.range_1_label_asym_id 
+_pdbx_struct_sheet_hbond.range_1_label_seq_id 
+_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
+_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
+_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
+_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
+_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
+_pdbx_struct_sheet_hbond.range_2_label_atom_id 
+_pdbx_struct_sheet_hbond.range_2_label_comp_id 
+_pdbx_struct_sheet_hbond.range_2_label_asym_id 
+_pdbx_struct_sheet_hbond.range_2_label_seq_id 
+_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
+_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
+_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
+_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
+_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
+A 1 2 O GLN A 18 ? O GLN A 18 N ILE A 15 ? N ILE A 15 
+A 2 3 O ARG A 14 ? O ARG A 14 N GLU A 65 ? N GLU A 65 
+A 3 4 O ILE A 62 ? O ILE A 62 N GLY A 73 ? N GLY A 73 
+B 1 2 O LYS A 43 ? O LYS A 43 N GLN A 58 ? N GLN A 58 
+B 2 3 O ARG A 57 ? O ARG A 57 N VAL A 77 ? N VAL A 77 
+C 1 2 O THR A 96 ? O THR A 96 N ASN B 98 ? N ASN B 98 
+D 1 2 O VAL B 11 ? O VAL B 11 N ALA B 22 ? N ALA B 22 
+E 1 2 O LYS B 43 ? O LYS B 43 N GLN B 58 ? N GLN B 58 
+E 2 3 O ARG B 57 ? O ARG B 57 N VAL B 77 ? N VAL B 77 
+F 1 2 O ILE B 62 ? O ILE B 62 N GLY B 73 ? N GLY B 73 
+# 
+_struct_site.id                   AC1 
+_struct_site.details              'BINDING SITE FOR RESIDUE ARQ A 401' 
+_struct_site.pdbx_evidence_code   SOFTWARE 
+# 
+loop_
+_struct_site_gen.id 
+_struct_site_gen.site_id 
+_struct_site_gen.pdbx_num_res 
+_struct_site_gen.label_comp_id 
+_struct_site_gen.label_asym_id 
+_struct_site_gen.label_seq_id 
+_struct_site_gen.pdbx_auth_ins_code 
+_struct_site_gen.auth_comp_id 
+_struct_site_gen.auth_asym_id 
+_struct_site_gen.auth_seq_id 
+_struct_site_gen.label_atom_id 
+_struct_site_gen.label_alt_id 
+_struct_site_gen.symmetry 
+_struct_site_gen.details 
+1  AC1 10 ASP A 25 ? ASP A 25  . . 1_555 ? 
+2  AC1 10 GLY A 27 ? GLY A 27  . . 1_555 ? 
+3  AC1 10 ALA A 28 ? ALA A 28  . . 1_555 ? 
+4  AC1 10 ILE A 50 ? ILE A 50  . . 1_555 ? 
+5  AC1 10 HOH D .  ? HOH A 402 . . 1_555 ? 
+6  AC1 10 LEU B 23 ? LEU B 23  . . 1_555 ? 
+7  AC1 10 ASP B 25 ? ASP B 25  . . 1_555 ? 
+8  AC1 10 GLY B 27 ? GLY B 27  . . 1_555 ? 
+9  AC1 10 GLY B 49 ? GLY B 49  . . 1_555 ? 
+10 AC1 10 ILE B 50 ? ILE B 50  . . 1_555 ? 
+# 
+_database_PDB_matrix.entry_id          3AID 
+_database_PDB_matrix.origx[1][1]       1.000000 
+_database_PDB_matrix.origx[1][2]       0.000000 
+_database_PDB_matrix.origx[1][3]       0.000000 
+_database_PDB_matrix.origx[2][1]       0.000000 
+_database_PDB_matrix.origx[2][2]       1.000000 
+_database_PDB_matrix.origx[2][3]       0.000000 
+_database_PDB_matrix.origx[3][1]       0.000000 
+_database_PDB_matrix.origx[3][2]       0.000000 
+_database_PDB_matrix.origx[3][3]       1.000000 
+_database_PDB_matrix.origx_vector[1]   0.00000 
+_database_PDB_matrix.origx_vector[2]   0.00000 
+_database_PDB_matrix.origx_vector[3]   0.00000 
+# 
+_atom_sites.entry_id                    3AID 
+_atom_sites.Cartn_transform_axes        ? 
+_atom_sites.fract_transf_matrix[1][1]   0.018832 
+_atom_sites.fract_transf_matrix[1][2]   0.000000 
+_atom_sites.fract_transf_matrix[1][3]   0.000000 
+_atom_sites.fract_transf_matrix[2][1]   0.000000 
+_atom_sites.fract_transf_matrix[2][2]   0.016393 
+_atom_sites.fract_transf_matrix[2][3]   0.000000 
+_atom_sites.fract_transf_matrix[3][1]   0.000000 
+_atom_sites.fract_transf_matrix[3][2]   0.000000 
+_atom_sites.fract_transf_matrix[3][3]   0.015823 
+_atom_sites.fract_transf_vector[1]      0.00000 
+_atom_sites.fract_transf_vector[2]      0.00000 
+_atom_sites.fract_transf_vector[3]      0.00000 
+# 
+loop_
+_atom_type.symbol 
+N 
+C 
+O 
+H 
+S 
+# 
+loop_
+_atom_site.group_PDB 
+_atom_site.id 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.occupancy 
+_atom_site.B_iso_or_equiv 
+_atom_site.Cartn_x_esd 
+_atom_site.Cartn_y_esd 
+_atom_site.Cartn_z_esd 
+_atom_site.occupancy_esd 
+_atom_site.B_iso_or_equiv_esd 
+_atom_site.pdbx_formal_charge 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.pdbx_PDB_model_num 
+ATOM   1    N N    . PRO A 1 1  ? -2.555  9.253   34.411 1.00 30.60 ? ? ? ? ? ? 1   PRO A N    1 
+ATOM   2    C CA   . PRO A 1 1  ? -1.620  8.250   33.848 1.00 28.31 ? ? ? ? ? ? 1   PRO A CA   1 
+ATOM   3    C C    . PRO A 1 1  ? -0.108  8.328   33.944 1.00 23.58 ? ? ? ? ? ? 1   PRO A C    1 
+ATOM   4    O O    . PRO A 1 1  ? 0.501   8.910   33.067 1.00 29.57 ? ? ? ? ? ? 1   PRO A O    1 
+ATOM   5    C CB   . PRO A 1 1  ? -2.238  6.879   33.989 1.00 28.94 ? ? ? ? ? ? 1   PRO A CB   1 
+ATOM   6    C CG   . PRO A 1 1  ? -3.624  7.314   33.540 1.00 32.55 ? ? ? ? ? ? 1   PRO A CG   1 
+ATOM   7    C CD   . PRO A 1 1  ? -3.859  8.575   34.395 1.00 34.64 ? ? ? ? ? ? 1   PRO A CD   1 
+ATOM   8    H H2   . PRO A 1 1  ? -2.308  9.752   35.280 0.00 0.00  ? ? ? ? ? ? 1   PRO A H2   1 
+ATOM   9    H H3   . PRO A 1 1  ? -2.623  10.035  33.697 0.00 0.00  ? ? ? ? ? ? 1   PRO A H3   1 
+ATOM   10   N N    . GLN A 1 2  ? 0.519   7.674   34.926 1.00 20.68 ? ? ? ? ? ? 2   GLN A N    1 
+ATOM   11   C CA   . GLN A 1 2  ? 1.942   7.366   34.601 1.00 22.20 ? ? ? ? ? ? 2   GLN A CA   1 
+ATOM   12   C C    . GLN A 1 2  ? 2.286   5.899   34.319 1.00 22.20 ? ? ? ? ? ? 2   GLN A C    1 
+ATOM   13   O O    . GLN A 1 2  ? 2.239   5.053   35.212 1.00 24.91 ? ? ? ? ? ? 2   GLN A O    1 
+ATOM   14   C CB   . GLN A 1 2  ? 3.002   7.941   35.586 1.00 22.73 ? ? ? ? ? ? 2   GLN A CB   1 
+ATOM   15   C CG   . GLN A 1 2  ? 4.462   7.592   35.145 1.00 23.29 ? ? ? ? ? ? 2   GLN A CG   1 
+ATOM   16   C CD   . GLN A 1 2  ? 5.541   8.058   36.132 1.00 23.86 ? ? ? ? ? ? 2   GLN A CD   1 
+ATOM   17   O OE1  . GLN A 1 2  ? 6.166   9.080   35.963 1.00 21.61 ? ? ? ? ? ? 2   GLN A OE1  1 
+ATOM   18   N NE2  . GLN A 1 2  ? 5.815   7.280   37.164 1.00 21.66 ? ? ? ? ? ? 2   GLN A NE2  1 
+ATOM   19   H H    . GLN A 1 2  ? 0.038   7.260   35.695 1.00 15.00 ? ? ? ? ? ? 2   GLN A H    1 
+ATOM   20   H HE21 . GLN A 1 2  ? 6.517   7.687   37.741 1.00 15.00 ? ? ? ? ? ? 2   GLN A HE21 1 
+ATOM   21   H HE22 . GLN A 1 2  ? 5.386   6.401   37.335 1.00 15.00 ? ? ? ? ? ? 2   GLN A HE22 1 
+ATOM   22   N N    . ILE A 1 3  ? 2.606   5.658   33.030 1.00 18.27 ? ? ? ? ? ? 3   ILE A N    1 
+ATOM   23   C CA   . ILE A 1 3  ? 2.930   4.304   32.526 1.00 14.22 ? ? ? ? ? ? 3   ILE A CA   1 
+ATOM   24   C C    . ILE A 1 3  ? 4.436   4.069   32.273 1.00 15.16 ? ? ? ? ? ? 3   ILE A C    1 
+ATOM   25   O O    . ILE A 1 3  ? 5.020   4.591   31.332 1.00 20.12 ? ? ? ? ? ? 3   ILE A O    1 
+ATOM   26   C CB   . ILE A 1 3  ? 2.076   3.977   31.276 1.00 8.81  ? ? ? ? ? ? 3   ILE A CB   1 
+ATOM   27   C CG1  . ILE A 1 3  ? 0.614   4.286   31.565 1.00 6.38  ? ? ? ? ? ? 3   ILE A CG1  1 
+ATOM   28   C CG2  . ILE A 1 3  ? 2.170   2.509   30.873 1.00 3.08  ? ? ? ? ? ? 3   ILE A CG2  1 
+ATOM   29   C CD1  . ILE A 1 3  ? -0.351  3.719   30.518 1.00 10.97 ? ? ? ? ? ? 3   ILE A CD1  1 
+ATOM   30   H H    . ILE A 1 3  ? 2.634   6.454   32.436 1.00 15.00 ? ? ? ? ? ? 3   ILE A H    1 
+ATOM   31   N N    . THR A 1 4  ? 5.050   3.270   33.166 1.00 10.39 ? ? ? ? ? ? 4   THR A N    1 
+ATOM   32   C CA   . THR A 1 4  ? 6.416   2.743   32.935 1.00 10.00 ? ? ? ? ? ? 4   THR A CA   1 
+ATOM   33   C C    . THR A 1 4  ? 6.599   1.452   32.068 1.00 11.66 ? ? ? ? ? ? 4   THR A C    1 
+ATOM   34   O O    . THR A 1 4  ? 5.793   0.527   32.112 1.00 15.69 ? ? ? ? ? ? 4   THR A O    1 
+ATOM   35   C CB   . THR A 1 4  ? 7.056   2.437   34.248 1.00 4.39  ? ? ? ? ? ? 4   THR A CB   1 
+ATOM   36   O OG1  . THR A 1 4  ? 6.473   1.231   34.804 1.00 5.25  ? ? ? ? ? ? 4   THR A OG1  1 
+ATOM   37   C CG2  . THR A 1 4  ? 6.920   3.635   35.165 1.00 2.00  ? ? ? ? ? ? 4   THR A CG2  1 
+ATOM   38   H H    . THR A 1 4  ? 4.492   2.965   33.935 1.00 15.00 ? ? ? ? ? ? 4   THR A H    1 
+ATOM   39   H HG1  . THR A 1 4  ? 5.929   0.815   34.136 1.00 15.00 ? ? ? ? ? ? 4   THR A HG1  1 
+ATOM   40   N N    . LEU A 1 5  ? 7.715   1.398   31.321 1.00 8.84  ? ? ? ? ? ? 5   LEU A N    1 
+ATOM   41   C CA   . LEU A 1 5  ? 7.870   0.420   30.235 1.00 7.65  ? ? ? ? ? ? 5   LEU A CA   1 
+ATOM   42   C C    . LEU A 1 5  ? 8.606   -0.903  30.466 1.00 8.47  ? ? ? ? ? ? 5   LEU A C    1 
+ATOM   43   O O    . LEU A 1 5  ? 9.134   -1.511  29.545 1.00 9.06  ? ? ? ? ? ? 5   LEU A O    1 
+ATOM   44   C CB   . LEU A 1 5  ? 8.534   1.094   29.034 1.00 6.66  ? ? ? ? ? ? 5   LEU A CB   1 
+ATOM   45   C CG   . LEU A 1 5  ? 7.818   2.230   28.311 1.00 9.11  ? ? ? ? ? ? 5   LEU A CG   1 
+ATOM   46   C CD1  . LEU A 1 5  ? 6.305   2.030   28.315 1.00 10.52 ? ? ? ? ? ? 5   LEU A CD1  1 
+ATOM   47   C CD2  . LEU A 1 5  ? 8.236   3.611   28.775 1.00 10.50 ? ? ? ? ? ? 5   LEU A CD2  1 
+ATOM   48   H H    . LEU A 1 5  ? 8.405   2.109   31.468 1.00 15.00 ? ? ? ? ? ? 5   LEU A H    1 
+ATOM   49   N N    . TRP A 1 6  ? 8.646   -1.381  31.725 1.00 13.00 ? ? ? ? ? ? 6   TRP A N    1 
+ATOM   50   C CA   . TRP A 1 6  ? 9.213   -2.750  31.877 1.00 14.24 ? ? ? ? ? ? 6   TRP A CA   1 
+ATOM   51   C C    . TRP A 1 6  ? 8.280   -3.867  31.412 1.00 14.81 ? ? ? ? ? ? 6   TRP A C    1 
+ATOM   52   O O    . TRP A 1 6  ? 8.651   -5.001  31.168 1.00 16.96 ? ? ? ? ? ? 6   TRP A O    1 
+ATOM   53   C CB   . TRP A 1 6  ? 9.687   -3.124  33.289 1.00 14.28 ? ? ? ? ? ? 6   TRP A CB   1 
+ATOM   54   C CG   . TRP A 1 6  ? 10.074  -1.910  34.088 1.00 20.68 ? ? ? ? ? ? 6   TRP A CG   1 
+ATOM   55   C CD1  . TRP A 1 6  ? 9.182   -1.145  34.863 1.00 27.93 ? ? ? ? ? ? 6   TRP A CD1  1 
+ATOM   56   C CD2  . TRP A 1 6  ? 11.333  -1.208  34.201 1.00 21.72 ? ? ? ? ? ? 6   TRP A CD2  1 
+ATOM   57   N NE1  . TRP A 1 6  ? 9.777   -0.041  35.406 1.00 26.52 ? ? ? ? ? ? 6   TRP A NE1  1 
+ATOM   58   C CE2  . TRP A 1 6  ? 11.101  -0.027  35.017 1.00 22.61 ? ? ? ? ? ? 6   TRP A CE2  1 
+ATOM   59   C CE3  . TRP A 1 6  ? 12.617  -1.473  33.714 1.00 16.16 ? ? ? ? ? ? 6   TRP A CE3  1 
+ATOM   60   C CZ2  . TRP A 1 6  ? 12.128  0.887   35.290 1.00 20.31 ? ? ? ? ? ? 6   TRP A CZ2  1 
+ATOM   61   C CZ3  . TRP A 1 6  ? 13.644  -0.553  34.018 1.00 17.45 ? ? ? ? ? ? 6   TRP A CZ3  1 
+ATOM   62   C CH2  . TRP A 1 6  ? 13.406  0.616   34.778 1.00 18.71 ? ? ? ? ? ? 6   TRP A CH2  1 
+ATOM   63   H H    . TRP A 1 6  ? 8.228   -0.834  32.447 1.00 15.00 ? ? ? ? ? ? 6   TRP A H    1 
+ATOM   64   H HE1  . TRP A 1 6  ? 9.317   0.632   35.960 1.00 15.00 ? ? ? ? ? ? 6   TRP A HE1  1 
+ATOM   65   N N    . LYS A 1 7  ? 7.017   -3.454  31.284 1.00 12.93 ? ? ? ? ? ? 7   LYS A N    1 
+ATOM   66   C CA   . LYS A 1 7  ? 5.990   -4.250  30.643 1.00 9.56  ? ? ? ? ? ? 7   LYS A CA   1 
+ATOM   67   C C    . LYS A 1 7  ? 5.420   -3.525  29.460 1.00 11.55 ? ? ? ? ? ? 7   LYS A C    1 
+ATOM   68   O O    . LYS A 1 7  ? 5.478   -2.299  29.399 1.00 12.41 ? ? ? ? ? ? 7   LYS A O    1 
+ATOM   69   C CB   . LYS A 1 7  ? 4.841   -4.432  31.607 1.00 18.71 ? ? ? ? ? ? 7   LYS A CB   1 
+ATOM   70   C CG   . LYS A 1 7  ? 5.137   -5.278  32.839 1.00 28.83 ? ? ? ? ? ? 7   LYS A CG   1 
+ATOM   71   C CD   . LYS A 1 7  ? 3.948   -5.219  33.795 1.00 36.81 ? ? ? ? ? ? 7   LYS A CD   1 
+ATOM   72   C CE   . LYS A 1 7  ? 4.209   -5.975  35.117 1.00 43.42 ? ? ? ? ? ? 7   LYS A CE   1 
+ATOM   73   N NZ   . LYS A 1 7  ? 3.160   -5.652  36.107 1.00 42.34 ? ? ? ? ? ? 7   LYS A NZ   1 
+ATOM   74   H H    . LYS A 1 7  ? 6.799   -2.518  31.545 1.00 15.00 ? ? ? ? ? ? 7   LYS A H    1 
+ATOM   75   H HZ1  . LYS A 1 7  ? 2.887   -4.655  35.991 1.00 15.00 ? ? ? ? ? ? 7   LYS A HZ1  1 
+ATOM   76   H HZ2  . LYS A 1 7  ? 2.331   -6.260  35.944 1.00 15.00 ? ? ? ? ? ? 7   LYS A HZ2  1 
+ATOM   77   H HZ3  . LYS A 1 7  ? 3.527   -5.810  37.067 1.00 15.00 ? ? ? ? ? ? 7   LYS A HZ3  1 
+ATOM   78   N N    . ARG A 1 8  ? 4.801   -4.305  28.535 1.00 12.42 ? ? ? ? ? ? 8   ARG A N    1 
+ATOM   79   C CA   . ARG A 1 8  ? 4.091   -3.587  27.449 1.00 10.97 ? ? ? ? ? ? 8   ARG A CA   1 
+ATOM   80   C C    . ARG A 1 8  ? 3.003   -2.612  27.887 1.00 11.55 ? ? ? ? ? ? 8   ARG A C    1 
+ATOM   81   O O    . ARG A 1 8  ? 2.184   -2.938  28.746 1.00 13.27 ? ? ? ? ? ? 8   ARG A O    1 
+ATOM   82   C CB   . ARG A 1 8  ? 3.384   -4.517  26.488 1.00 9.39  ? ? ? ? ? ? 8   ARG A CB   1 
+ATOM   83   C CG   . ARG A 1 8  ? 4.144   -5.748  26.107 1.00 6.80  ? ? ? ? ? ? 8   ARG A CG   1 
+ATOM   84   C CD   . ARG A 1 8  ? 3.297   -6.581  25.184 1.00 12.73 ? ? ? ? ? ? 8   ARG A CD   1 
+ATOM   85   N NE   . ARG A 1 8  ? 4.151   -7.669  24.790 1.00 28.15 ? ? ? ? ? ? 8   ARG A NE   1 
+ATOM   86   C CZ   . ARG A 1 8  ? 4.343   -8.083  23.521 1.00 36.60 ? ? ? ? ? ? 8   ARG A CZ   1 
+ATOM   87   N NH1  . ARG A 1 8  ? 3.598   -7.690  22.490 1.00 33.53 ? ? ? ? ? ? 8   ARG A NH1  1 
+ATOM   88   N NH2  . ARG A 1 8  ? 5.334   -8.947  23.322 1.00 45.16 ? ? ? ? ? ? 8   ARG A NH2  1 
+ATOM   89   H H    . ARG A 1 8  ? 4.761   -5.287  28.694 1.00 15.00 ? ? ? ? ? ? 8   ARG A H    1 
+ATOM   90   H HE   . ARG A 1 8  ? 4.684   -8.129  25.500 1.00 15.00 ? ? ? ? ? ? 8   ARG A HE   1 
+ATOM   91   H HH11 . ARG A 1 8  ? 2.832   -7.063  22.626 1.00 15.00 ? ? ? ? ? ? 8   ARG A HH11 1 
+ATOM   92   H HH12 . ARG A 1 8  ? 3.812   -8.029  21.574 1.00 15.00 ? ? ? ? ? ? 8   ARG A HH12 1 
+ATOM   93   H HH21 . ARG A 1 8  ? 5.883   -9.253  24.101 1.00 15.00 ? ? ? ? ? ? 8   ARG A HH21 1 
+ATOM   94   H HH22 . ARG A 1 8  ? 5.536   -9.289  22.407 1.00 15.00 ? ? ? ? ? ? 8   ARG A HH22 1 
+ATOM   95   N N    . PRO A 1 9  ? 2.957   -1.418  27.265 1.00 10.22 ? ? ? ? ? ? 9   PRO A N    1 
+ATOM   96   C CA   . PRO A 1 9  ? 1.838   -0.522  27.644 1.00 9.31  ? ? ? ? ? ? 9   PRO A CA   1 
+ATOM   97   C C    . PRO A 1 9  ? 0.443   -0.973  27.113 1.00 9.47  ? ? ? ? ? ? 9   PRO A C    1 
+ATOM   98   O O    . PRO A 1 9  ? -0.016  -0.531  26.071 1.00 12.70 ? ? ? ? ? ? 9   PRO A O    1 
+ATOM   99   C CB   . PRO A 1 9  ? 2.350   0.830   27.118 1.00 7.49  ? ? ? ? ? ? 9   PRO A CB   1 
+ATOM   100  C CG   . PRO A 1 9  ? 3.309   0.489   25.949 1.00 10.39 ? ? ? ? ? ? 9   PRO A CG   1 
+ATOM   101  C CD   . PRO A 1 9  ? 3.886   -0.881  26.272 1.00 7.83  ? ? ? ? ? ? 9   PRO A CD   1 
+ATOM   102  N N    . LEU A 1 10 ? -0.222  -1.893  27.855 1.00 10.28 ? ? ? ? ? ? 10  LEU A N    1 
+ATOM   103  C CA   . LEU A 1 10 ? -1.555  -2.420  27.472 1.00 5.59  ? ? ? ? ? ? 10  LEU A CA   1 
+ATOM   104  C C    . LEU A 1 10 ? -2.725  -1.865  28.254 1.00 6.30  ? ? ? ? ? ? 10  LEU A C    1 
+ATOM   105  O O    . LEU A 1 10 ? -2.737  -1.938  29.472 1.00 9.79  ? ? ? ? ? ? 10  LEU A O    1 
+ATOM   106  C CB   . LEU A 1 10 ? -1.653  -3.892  27.745 1.00 2.00  ? ? ? ? ? ? 10  LEU A CB   1 
+ATOM   107  C CG   . LEU A 1 10 ? -1.056  -4.838  26.734 1.00 2.00  ? ? ? ? ? ? 10  LEU A CG   1 
+ATOM   108  C CD1  . LEU A 1 10 ? -1.127  -6.225  27.327 1.00 2.00  ? ? ? ? ? ? 10  LEU A CD1  1 
+ATOM   109  C CD2  . LEU A 1 10 ? -1.725  -4.792  25.361 1.00 2.00  ? ? ? ? ? ? 10  LEU A CD2  1 
+ATOM   110  H H    . LEU A 1 10 ? 0.241   -2.213  28.683 1.00 15.00 ? ? ? ? ? ? 10  LEU A H    1 
+ATOM   111  N N    . VAL A 1 11 ? -3.701  -1.304  27.534 1.00 8.40  ? ? ? ? ? ? 11  VAL A N    1 
+ATOM   112  C CA   . VAL A 1 11 ? -4.916  -0.688  28.141 1.00 13.91 ? ? ? ? ? ? 11  VAL A CA   1 
+ATOM   113  C C    . VAL A 1 11 ? -6.236  -1.349  27.788 1.00 13.86 ? ? ? ? ? ? 11  VAL A C    1 
+ATOM   114  O O    . VAL A 1 11 ? -6.351  -2.140  26.860 1.00 17.89 ? ? ? ? ? ? 11  VAL A O    1 
+ATOM   115  C CB   . VAL A 1 11 ? -5.114  0.850   27.856 1.00 12.10 ? ? ? ? ? ? 11  VAL A CB   1 
+ATOM   116  C CG1  . VAL A 1 11 ? -4.279  1.777   28.747 1.00 7.44  ? ? ? ? ? ? 11  VAL A CG1  1 
+ATOM   117  C CG2  . VAL A 1 11 ? -5.022  1.221   26.378 1.00 11.10 ? ? ? ? ? ? 11  VAL A CG2  1 
+ATOM   118  H H    . VAL A 1 11 ? -3.481  -1.176  26.579 1.00 15.00 ? ? ? ? ? ? 11  VAL A H    1 
+ATOM   119  N N    . THR A 1 12 ? -7.266  -0.967  28.535 1.00 10.31 ? ? ? ? ? ? 12  THR A N    1 
+ATOM   120  C CA   . THR A 1 12 ? -8.564  -1.409  28.023 1.00 10.43 ? ? ? ? ? ? 12  THR A CA   1 
+ATOM   121  C C    . THR A 1 12 ? -9.308  -0.344  27.224 1.00 11.24 ? ? ? ? ? ? 12  THR A C    1 
+ATOM   122  O O    . THR A 1 12 ? -9.366  0.823   27.604 1.00 10.44 ? ? ? ? ? ? 12  THR A O    1 
+ATOM   123  C CB   . THR A 1 12 ? -9.457  -1.922  29.145 1.00 12.18 ? ? ? ? ? ? 12  THR A CB   1 
+ATOM   124  O OG1  . THR A 1 12 ? -8.702  -2.710  30.069 1.00 17.40 ? ? ? ? ? ? 12  THR A OG1  1 
+ATOM   125  C CG2  . THR A 1 12 ? -10.631 -2.754  28.609 1.00 17.57 ? ? ? ? ? ? 12  THR A CG2  1 
+ATOM   126  H H    . THR A 1 12 ? -7.147  -0.445  29.378 1.00 15.00 ? ? ? ? ? ? 12  THR A H    1 
+ATOM   127  H HG1  . THR A 1 12 ? -8.439  -3.503  29.623 1.00 15.00 ? ? ? ? ? ? 12  THR A HG1  1 
+ATOM   128  N N    . ILE A 1 13 ? -9.871  -0.754  26.084 1.00 9.17  ? ? ? ? ? ? 13  ILE A N    1 
+ATOM   129  C CA   . ILE A 1 13 ? -10.756 0.212   25.415 1.00 12.06 ? ? ? ? ? ? 13  ILE A CA   1 
+ATOM   130  C C    . ILE A 1 13 ? -12.234 -0.216  25.366 1.00 10.83 ? ? ? ? ? ? 13  ILE A C    1 
+ATOM   131  O O    . ILE A 1 13 ? -12.538 -1.399  25.368 1.00 9.79  ? ? ? ? ? ? 13  ILE A O    1 
+ATOM   132  C CB   . ILE A 1 13 ? -10.210 0.567   24.013 1.00 12.82 ? ? ? ? ? ? 13  ILE A CB   1 
+ATOM   133  C CG1  . ILE A 1 13 ? -10.268 -0.673  23.102 1.00 13.26 ? ? ? ? ? ? 13  ILE A CG1  1 
+ATOM   134  C CG2  . ILE A 1 13 ? -8.775  1.089   24.152 1.00 10.61 ? ? ? ? ? ? 13  ILE A CG2  1 
+ATOM   135  C CD1  . ILE A 1 13 ? -9.741  -0.448  21.680 1.00 8.04  ? ? ? ? ? ? 13  ILE A CD1  1 
+ATOM   136  H H    . ILE A 1 13 ? -9.726  -1.672  25.742 1.00 15.00 ? ? ? ? ? ? 13  ILE A H    1 
+ATOM   137  N N    . ARG A 1 14 ? -13.131 0.779   25.310 1.00 11.30 ? ? ? ? ? ? 14  ARG A N    1 
+ATOM   138  C CA   . ARG A 1 14 ? -14.522 0.471   24.896 1.00 12.92 ? ? ? ? ? ? 14  ARG A CA   1 
+ATOM   139  C C    . ARG A 1 14 ? -15.041 1.080   23.583 1.00 10.44 ? ? ? ? ? ? 14  ARG A C    1 
+ATOM   140  O O    . ARG A 1 14 ? -15.093 2.293   23.409 1.00 7.41  ? ? ? ? ? ? 14  ARG A O    1 
+ATOM   141  C CB   . ARG A 1 14 ? -15.504 0.807   26.012 1.00 14.22 ? ? ? ? ? ? 14  ARG A CB   1 
+ATOM   142  C CG   . ARG A 1 14 ? -16.864 0.177   25.793 1.00 17.00 ? ? ? ? ? ? 14  ARG A CG   1 
+ATOM   143  C CD   . ARG A 1 14 ? -17.694 0.101   27.077 1.00 26.96 ? ? ? ? ? ? 14  ARG A CD   1 
+ATOM   144  N NE   . ARG A 1 14 ? -18.008 1.437   27.592 1.00 36.17 ? ? ? ? ? ? 14  ARG A NE   1 
+ATOM   145  C CZ   . ARG A 1 14 ? -19.298 1.876   27.717 1.00 37.70 ? ? ? ? ? ? 14  ARG A CZ   1 
+ATOM   146  N NH1  . ARG A 1 14 ? -20.333 1.094   27.387 1.00 32.95 ? ? ? ? ? ? 14  ARG A NH1  1 
+ATOM   147  N NH2  . ARG A 1 14 ? -19.525 3.107   28.183 1.00 36.64 ? ? ? ? ? ? 14  ARG A NH2  1 
+ATOM   148  H H    . ARG A 1 14 ? -12.790 1.708   25.451 1.00 15.00 ? ? ? ? ? ? 14  ARG A H    1 
+ATOM   149  H HE   . ARG A 1 14 ? -17.264 2.048   27.861 1.00 15.00 ? ? ? ? ? ? 14  ARG A HE   1 
+ATOM   150  H HH11 . ARG A 1 14 ? -20.172 0.168   27.046 1.00 15.00 ? ? ? ? ? ? 14  ARG A HH11 1 
+ATOM   151  H HH12 . ARG A 1 14 ? -21.270 1.431   27.484 1.00 15.00 ? ? ? ? ? ? 14  ARG A HH12 1 
+ATOM   152  H HH21 . ARG A 1 14 ? -18.757 3.696   28.432 1.00 15.00 ? ? ? ? ? ? 14  ARG A HH21 1 
+ATOM   153  H HH22 . ARG A 1 14 ? -20.463 3.436   28.281 1.00 15.00 ? ? ? ? ? ? 14  ARG A HH22 1 
+ATOM   154  N N    . ILE A 1 15 ? -15.430 0.176   22.675 1.00 12.87 ? ? ? ? ? ? 15  ILE A N    1 
+ATOM   155  C CA   . ILE A 1 15 ? -15.898 0.493   21.290 1.00 15.53 ? ? ? ? ? ? 15  ILE A CA   1 
+ATOM   156  C C    . ILE A 1 15 ? -17.205 -0.298  20.877 1.00 18.97 ? ? ? ? ? ? 15  ILE A C    1 
+ATOM   157  O O    . ILE A 1 15 ? -17.352 -1.513  21.048 1.00 18.58 ? ? ? ? ? ? 15  ILE A O    1 
+ATOM   158  C CB   . ILE A 1 15 ? -14.683 0.289   20.287 1.00 11.75 ? ? ? ? ? ? 15  ILE A CB   1 
+ATOM   159  C CG1  . ILE A 1 15 ? -14.865 0.767   18.845 1.00 16.54 ? ? ? ? ? ? 15  ILE A CG1  1 
+ATOM   160  C CG2  . ILE A 1 15 ? -14.203 -1.165  20.176 1.00 8.01  ? ? ? ? ? ? 15  ILE A CG2  1 
+ATOM   161  C CD1  . ILE A 1 15 ? -13.597 0.580   17.968 1.00 8.82  ? ? ? ? ? ? 15  ILE A CD1  1 
+ATOM   162  H H    . ILE A 1 15 ? -15.304 -0.768  22.981 1.00 15.00 ? ? ? ? ? ? 15  ILE A H    1 
+ATOM   163  N N    . GLY A 1 16 ? -18.222 0.426   20.372 1.00 17.76 ? ? ? ? ? ? 16  GLY A N    1 
+ATOM   164  C CA   . GLY A 1 16 ? -19.516 -0.259  20.088 1.00 19.38 ? ? ? ? ? ? 16  GLY A CA   1 
+ATOM   165  C C    . GLY A 1 16 ? -20.301 -1.000  21.233 1.00 24.46 ? ? ? ? ? ? 16  GLY A C    1 
+ATOM   166  O O    . GLY A 1 16 ? -20.991 -1.996  21.018 1.00 24.31 ? ? ? ? ? ? 16  GLY A O    1 
+ATOM   167  H H    . GLY A 1 16 ? -18.033 1.383   20.158 1.00 15.00 ? ? ? ? ? ? 16  GLY A H    1 
+ATOM   168  N N    . GLY A 1 17 ? -20.087 -0.491  22.484 1.00 24.55 ? ? ? ? ? ? 17  GLY A N    1 
+ATOM   169  C CA   . GLY A 1 17 ? -20.430 -1.299  23.661 1.00 24.34 ? ? ? ? ? ? 17  GLY A CA   1 
+ATOM   170  C C    . GLY A 1 17 ? -19.445 -2.433  24.070 1.00 27.45 ? ? ? ? ? ? 17  GLY A C    1 
+ATOM   171  O O    . GLY A 1 17 ? -19.508 -2.983  25.156 1.00 29.91 ? ? ? ? ? ? 17  GLY A O    1 
+ATOM   172  H H    . GLY A 1 17 ? -19.559 0.351   22.553 1.00 15.00 ? ? ? ? ? ? 17  GLY A H    1 
+ATOM   173  N N    . GLN A 1 18 ? -18.495 -2.765  23.170 1.00 26.11 ? ? ? ? ? ? 18  GLN A N    1 
+ATOM   174  C CA   . GLN A 1 18 ? -17.478 -3.803  23.456 1.00 20.99 ? ? ? ? ? ? 18  GLN A CA   1 
+ATOM   175  C C    . GLN A 1 18 ? -16.203 -3.371  24.218 1.00 15.25 ? ? ? ? ? ? 18  GLN A C    1 
+ATOM   176  O O    . GLN A 1 18 ? -15.635 -2.312  23.997 1.00 11.39 ? ? ? ? ? ? 18  GLN A O    1 
+ATOM   177  C CB   . GLN A 1 18 ? -17.005 -4.489  22.166 1.00 23.80 ? ? ? ? ? ? 18  GLN A CB   1 
+ATOM   178  C CG   . GLN A 1 18 ? -18.029 -4.623  21.041 1.00 32.40 ? ? ? ? ? ? 18  GLN A CG   1 
+ATOM   179  C CD   . GLN A 1 18 ? -19.152 -5.530  21.478 1.00 38.02 ? ? ? ? ? ? 18  GLN A CD   1 
+ATOM   180  O OE1  . GLN A 1 18 ? -18.938 -6.689  21.796 1.00 37.03 ? ? ? ? ? ? 18  GLN A OE1  1 
+ATOM   181  N NE2  . GLN A 1 18 ? -20.364 -4.962  21.485 1.00 39.34 ? ? ? ? ? ? 18  GLN A NE2  1 
+ATOM   182  H H    . GLN A 1 18 ? -18.474 -2.254  22.318 1.00 15.00 ? ? ? ? ? ? 18  GLN A H    1 
+ATOM   183  H HE21 . GLN A 1 18 ? -21.093 -5.567  21.790 1.00 15.00 ? ? ? ? ? ? 18  GLN A HE21 1 
+ATOM   184  H HE22 . GLN A 1 18 ? -20.563 -4.026  21.197 1.00 15.00 ? ? ? ? ? ? 18  GLN A HE22 1 
+ATOM   185  N N    . LEU A 1 19 ? -15.782 -4.293  25.086 1.00 11.19 ? ? ? ? ? ? 19  LEU A N    1 
+ATOM   186  C CA   . LEU A 1 19 ? -14.556 -4.231  25.893 1.00 13.09 ? ? ? ? ? ? 19  LEU A CA   1 
+ATOM   187  C C    . LEU A 1 19 ? -13.336 -5.013  25.346 1.00 15.36 ? ? ? ? ? ? 19  LEU A C    1 
+ATOM   188  O O    . LEU A 1 19 ? -13.250 -6.240  25.418 1.00 17.95 ? ? ? ? ? ? 19  LEU A O    1 
+ATOM   189  C CB   . LEU A 1 19 ? -14.906 -4.687  27.338 1.00 11.59 ? ? ? ? ? ? 19  LEU A CB   1 
+ATOM   190  C CG   . LEU A 1 19 ? -14.624 -3.661  28.457 1.00 12.93 ? ? ? ? ? ? 19  LEU A CG   1 
+ATOM   191  C CD1  . LEU A 1 19 ? -14.946 -2.235  28.030 1.00 11.72 ? ? ? ? ? ? 19  LEU A CD1  1 
+ATOM   192  C CD2  . LEU A 1 19 ? -15.342 -3.985  29.758 1.00 11.09 ? ? ? ? ? ? 19  LEU A CD2  1 
+ATOM   193  H H    . LEU A 1 19 ? -16.371 -5.096  25.148 1.00 15.00 ? ? ? ? ? ? 19  LEU A H    1 
+ATOM   194  N N    . LYS A 1 20 ? -12.370 -4.247  24.790 1.00 14.09 ? ? ? ? ? ? 20  LYS A N    1 
+ATOM   195  C CA   . LYS A 1 20 ? -11.142 -4.882  24.258 1.00 14.64 ? ? ? ? ? ? 20  LYS A CA   1 
+ATOM   196  C C    . LYS A 1 20 ? -9.802  -4.451  24.908 1.00 14.53 ? ? ? ? ? ? 20  LYS A C    1 
+ATOM   197  O O    . LYS A 1 20 ? -9.642  -3.401  25.505 1.00 12.98 ? ? ? ? ? ? 20  LYS A O    1 
+ATOM   198  C CB   . LYS A 1 20 ? -11.043 -4.676  22.726 1.00 17.47 ? ? ? ? ? ? 20  LYS A CB   1 
+ATOM   199  C CG   . LYS A 1 20 ? -12.017 -5.389  21.788 1.00 19.14 ? ? ? ? ? ? 20  LYS A CG   1 
+ATOM   200  C CD   . LYS A 1 20 ? -11.772 -5.048  20.311 1.00 24.53 ? ? ? ? ? ? 20  LYS A CD   1 
+ATOM   201  C CE   . LYS A 1 20 ? -11.560 -6.280  19.383 1.00 29.82 ? ? ? ? ? ? 20  LYS A CE   1 
+ATOM   202  N NZ   . LYS A 1 20 ? -11.034 -5.893  18.044 1.00 29.67 ? ? ? ? ? ? 20  LYS A NZ   1 
+ATOM   203  H H    . LYS A 1 20 ? -12.518 -3.255  24.813 1.00 15.00 ? ? ? ? ? ? 20  LYS A H    1 
+ATOM   204  H HZ1  . LYS A 1 20 ? -11.563 -5.071  17.687 1.00 15.00 ? ? ? ? ? ? 20  LYS A HZ1  1 
+ATOM   205  H HZ2  . LYS A 1 20 ? -10.029 -5.641  18.136 1.00 15.00 ? ? ? ? ? ? 20  LYS A HZ2  1 
+ATOM   206  H HZ3  . LYS A 1 20 ? -11.132 -6.685  17.378 1.00 15.00 ? ? ? ? ? ? 20  LYS A HZ3  1 
+ATOM   207  N N    . GLU A 1 21 ? -8.793  -5.297  24.735 1.00 17.16 ? ? ? ? ? ? 21  GLU A N    1 
+ATOM   208  C CA   . GLU A 1 21 ? -7.435  -4.835  25.101 1.00 19.20 ? ? ? ? ? ? 21  GLU A CA   1 
+ATOM   209  C C    . GLU A 1 21 ? -6.558  -4.227  23.984 1.00 16.65 ? ? ? ? ? ? 21  GLU A C    1 
+ATOM   210  O O    . GLU A 1 21 ? -6.418  -4.773  22.892 1.00 14.72 ? ? ? ? ? ? 21  GLU A O    1 
+ATOM   211  C CB   . GLU A 1 21 ? -6.673  -5.991  25.757 1.00 27.98 ? ? ? ? ? ? 21  GLU A CB   1 
+ATOM   212  C CG   . GLU A 1 21 ? -5.828  -5.575  26.971 1.00 36.72 ? ? ? ? ? ? 21  GLU A CG   1 
+ATOM   213  C CD   . GLU A 1 21 ? -6.619  -5.622  28.289 1.00 40.40 ? ? ? ? ? ? 21  GLU A CD   1 
+ATOM   214  O OE1  . GLU A 1 21 ? -7.802  -5.261  28.334 1.00 40.04 ? ? ? ? ? ? 21  GLU A OE1  1 
+ATOM   215  O OE2  . GLU A 1 21 ? -6.026  -6.027  29.287 1.00 43.31 ? ? ? ? ? ? 21  GLU A OE2  1 
+ATOM   216  H H    . GLU A 1 21 ? -8.967  -6.156  24.259 1.00 15.00 ? ? ? ? ? ? 21  GLU A H    1 
+ATOM   217  N N    . ALA A 1 22 ? -5.972  -3.066  24.276 1.00 14.75 ? ? ? ? ? ? 22  ALA A N    1 
+ATOM   218  C CA   . ALA A 1 22 ? -5.100  -2.434  23.260 1.00 11.83 ? ? ? ? ? ? 22  ALA A CA   1 
+ATOM   219  C C    . ALA A 1 22 ? -3.705  -1.932  23.759 1.00 9.55  ? ? ? ? ? ? 22  ALA A C    1 
+ATOM   220  O O    . ALA A 1 22 ? -3.453  -1.775  24.948 1.00 7.28  ? ? ? ? ? ? 22  ALA A O    1 
+ATOM   221  C CB   . ALA A 1 22 ? -5.865  -1.280  22.617 1.00 11.78 ? ? ? ? ? ? 22  ALA A CB   1 
+ATOM   222  H H    . ALA A 1 22 ? -6.107  -2.677  25.179 1.00 15.00 ? ? ? ? ? ? 22  ALA A H    1 
+ATOM   223  N N    . LEU A 1 23 ? -2.787  -1.711  22.805 1.00 5.96  ? ? ? ? ? ? 23  LEU A N    1 
+ATOM   224  C CA   . LEU A 1 23 ? -1.397  -1.289  23.114 1.00 4.12  ? ? ? ? ? ? 23  LEU A CA   1 
+ATOM   225  C C    . LEU A 1 23 ? -1.118  0.146   22.698 1.00 2.00  ? ? ? ? ? ? 23  LEU A C    1 
+ATOM   226  O O    . LEU A 1 23 ? -1.441  0.552   21.586 1.00 2.00  ? ? ? ? ? ? 23  LEU A O    1 
+ATOM   227  C CB   . LEU A 1 23 ? -0.438  -2.253  22.366 1.00 4.90  ? ? ? ? ? ? 23  LEU A CB   1 
+ATOM   228  C CG   . LEU A 1 23 ? 1.083   -2.186  22.476 1.00 2.00  ? ? ? ? ? ? 23  LEU A CG   1 
+ATOM   229  C CD1  . LEU A 1 23 ? 1.571   -2.706  23.809 1.00 7.34  ? ? ? ? ? ? 23  LEU A CD1  1 
+ATOM   230  C CD2  . LEU A 1 23 ? 1.744   -3.023  21.405 1.00 3.18  ? ? ? ? ? ? 23  LEU A CD2  1 
+ATOM   231  H H    . LEU A 1 23 ? -3.068  -1.872  21.862 1.00 15.00 ? ? ? ? ? ? 23  LEU A H    1 
+ATOM   232  N N    . LEU A 1 24 ? -0.537  0.896   23.624 1.00 2.00  ? ? ? ? ? ? 24  LEU A N    1 
+ATOM   233  C CA   . LEU A 1 24 ? -0.196  2.267   23.300 1.00 2.00  ? ? ? ? ? ? 24  LEU A CA   1 
+ATOM   234  C C    . LEU A 1 24 ? 1.124   2.367   22.612 1.00 3.88  ? ? ? ? ? ? 24  LEU A C    1 
+ATOM   235  O O    . LEU A 1 24 ? 2.176   2.052   23.152 1.00 6.52  ? ? ? ? ? ? 24  LEU A O    1 
+ATOM   236  C CB   . LEU A 1 24 ? -0.090  3.152   24.536 1.00 9.50  ? ? ? ? ? ? 24  LEU A CB   1 
+ATOM   237  C CG   . LEU A 1 24 ? -1.255  3.055   25.535 1.00 15.22 ? ? ? ? ? ? 24  LEU A CG   1 
+ATOM   238  C CD1  . LEU A 1 24 ? -0.973  3.913   26.770 1.00 12.11 ? ? ? ? ? ? 24  LEU A CD1  1 
+ATOM   239  C CD2  . LEU A 1 24 ? -2.622  3.353   24.899 1.00 12.26 ? ? ? ? ? ? 24  LEU A CD2  1 
+ATOM   240  H H    . LEU A 1 24 ? -0.281  0.454   24.486 1.00 15.00 ? ? ? ? ? ? 24  LEU A H    1 
+ATOM   241  N N    . ASP A 1 25 ? 1.038   2.790   21.357 1.00 7.69  ? ? ? ? ? ? 25  ASP A N    1 
+ATOM   242  C CA   . ASP A 1 25 ? 2.150   2.485   20.441 1.00 7.59  ? ? ? ? ? ? 25  ASP A CA   1 
+ATOM   243  C C    . ASP A 1 25 ? 2.638   3.731   19.715 1.00 7.44  ? ? ? ? ? ? 25  ASP A C    1 
+ATOM   244  O O    . ASP A 1 25 ? 2.305   3.987   18.574 1.00 8.42  ? ? ? ? ? ? 25  ASP A O    1 
+ATOM   245  C CB   . ASP A 1 25 ? 1.693   1.332   19.491 1.00 10.29 ? ? ? ? ? ? 25  ASP A CB   1 
+ATOM   246  C CG   . ASP A 1 25 ? 2.634   0.934   18.354 1.00 14.25 ? ? ? ? ? ? 25  ASP A CG   1 
+ATOM   247  O OD1  . ASP A 1 25 ? 3.520   1.687   17.966 1.00 15.67 ? ? ? ? ? ? 25  ASP A OD1  1 
+ATOM   248  O OD2  . ASP A 1 25 ? 2.465   -0.161  17.838 1.00 16.99 ? ? ? ? ? ? 25  ASP A OD2  1 
+ATOM   249  H H    . ASP A 1 25 ? 0.142   3.095   21.017 1.00 15.00 ? ? ? ? ? ? 25  ASP A H    1 
+ATOM   250  N N    . THR A 1 26 ? 3.487   4.495   20.404 1.00 5.41  ? ? ? ? ? ? 26  THR A N    1 
+ATOM   251  C CA   . THR A 1 26 ? 3.974   5.754   19.819 1.00 2.13  ? ? ? ? ? ? 26  THR A CA   1 
+ATOM   252  C C    . THR A 1 26 ? 4.681   5.739   18.455 1.00 2.64  ? ? ? ? ? ? 26  THR A C    1 
+ATOM   253  O O    . THR A 1 26 ? 4.739   6.713   17.725 1.00 4.71  ? ? ? ? ? ? 26  THR A O    1 
+ATOM   254  C CB   . THR A 1 26 ? 4.908   6.402   20.819 1.00 3.16  ? ? ? ? ? ? 26  THR A CB   1 
+ATOM   255  O OG1  . THR A 1 26 ? 6.075   5.582   21.010 1.00 10.74 ? ? ? ? ? ? 26  THR A OG1  1 
+ATOM   256  C CG2  . THR A 1 26 ? 4.172   6.524   22.144 1.00 6.50  ? ? ? ? ? ? 26  THR A CG2  1 
+ATOM   257  H H    . THR A 1 26 ? 3.761   4.193   21.320 1.00 15.00 ? ? ? ? ? ? 26  THR A H    1 
+ATOM   258  H HG1  . THR A 1 26 ? 6.833   6.097   20.712 1.00 15.00 ? ? ? ? ? ? 26  THR A HG1  1 
+ATOM   259  N N    . GLY A 1 27 ? 5.240   4.582   18.101 1.00 3.99  ? ? ? ? ? ? 27  GLY A N    1 
+ATOM   260  C CA   . GLY A 1 27 ? 5.764   4.489   16.717 1.00 5.22  ? ? ? ? ? ? 27  GLY A CA   1 
+ATOM   261  C C    . GLY A 1 27 ? 4.807   4.080   15.556 1.00 4.61  ? ? ? ? ? ? 27  GLY A C    1 
+ATOM   262  O O    . GLY A 1 27 ? 5.169   3.927   14.399 1.00 3.35  ? ? ? ? ? ? 27  GLY A O    1 
+ATOM   263  H H    . GLY A 1 27 ? 5.207   3.817   18.736 1.00 15.00 ? ? ? ? ? ? 27  GLY A H    1 
+ATOM   264  N N    . ALA A 1 28 ? 3.519   3.982   15.911 1.00 6.91  ? ? ? ? ? ? 28  ALA A N    1 
+ATOM   265  C CA   . ALA A 1 28 ? 2.455   3.921   14.904 1.00 3.02  ? ? ? ? ? ? 28  ALA A CA   1 
+ATOM   266  C C    . ALA A 1 28 ? 1.731   5.256   14.687 1.00 3.42  ? ? ? ? ? ? 28  ALA A C    1 
+ATOM   267  O O    . ALA A 1 28 ? 1.156   5.870   15.572 1.00 3.02  ? ? ? ? ? ? 28  ALA A O    1 
+ATOM   268  C CB   . ALA A 1 28 ? 1.433   2.831   15.275 1.00 2.00  ? ? ? ? ? ? 28  ALA A CB   1 
+ATOM   269  H H    . ALA A 1 28 ? 3.297   4.070   16.878 1.00 15.00 ? ? ? ? ? ? 28  ALA A H    1 
+ATOM   270  N N    . ASP A 1 29 ? 1.735   5.695   13.417 1.00 3.92  ? ? ? ? ? ? 29  ASP A N    1 
+ATOM   271  C CA   . ASP A 1 29 ? 0.961   6.906   13.082 1.00 6.42  ? ? ? ? ? ? 29  ASP A CA   1 
+ATOM   272  C C    . ASP A 1 29 ? -0.564  6.870   13.321 1.00 6.90  ? ? ? ? ? ? 29  ASP A C    1 
+ATOM   273  O O    . ASP A 1 29 ? -1.237  7.831   13.680 1.00 7.18  ? ? ? ? ? ? 29  ASP A O    1 
+ATOM   274  C CB   . ASP A 1 29 ? 1.214   7.334   11.621 1.00 10.78 ? ? ? ? ? ? 29  ASP A CB   1 
+ATOM   275  C CG   . ASP A 1 29 ? 2.652   7.723   11.241 1.00 16.60 ? ? ? ? ? ? 29  ASP A CG   1 
+ATOM   276  O OD1  . ASP A 1 29 ? 3.473   8.024   12.119 1.00 16.61 ? ? ? ? ? ? 29  ASP A OD1  1 
+ATOM   277  O OD2  . ASP A 1 29 ? 2.937   7.729   10.035 1.00 19.82 ? ? ? ? ? ? 29  ASP A OD2  1 
+ATOM   278  H H    . ASP A 1 29 ? 2.329   5.189   12.788 1.00 15.00 ? ? ? ? ? ? 29  ASP A H    1 
+ATOM   279  N N    . ASP A 1 30 ? -1.060  5.654   13.068 1.00 10.14 ? ? ? ? ? ? 30  ASP A N    1 
+ATOM   280  C CA   . ASP A 1 30 ? -2.488  5.277   13.093 1.00 9.04  ? ? ? ? ? ? 30  ASP A CA   1 
+ATOM   281  C C    . ASP A 1 30 ? -2.819  4.094   14.037 1.00 10.66 ? ? ? ? ? ? 30  ASP A C    1 
+ATOM   282  O O    . ASP A 1 30 ? -1.961  3.353   14.529 1.00 10.32 ? ? ? ? ? ? 30  ASP A O    1 
+ATOM   283  C CB   . ASP A 1 30 ? -3.013  4.874   11.694 1.00 8.49  ? ? ? ? ? ? 30  ASP A CB   1 
+ATOM   284  C CG   . ASP A 1 30 ? -2.604  5.771   10.511 1.00 12.48 ? ? ? ? ? ? 30  ASP A CG   1 
+ATOM   285  O OD1  . ASP A 1 30 ? -2.969  6.951   10.471 1.00 13.46 ? ? ? ? ? ? 30  ASP A OD1  1 
+ATOM   286  O OD2  . ASP A 1 30 ? -1.929  5.277   9.606  1.00 14.26 ? ? ? ? ? ? 30  ASP A OD2  1 
+ATOM   287  H H    . ASP A 1 30 ? -0.378  4.955   12.866 1.00 15.00 ? ? ? ? ? ? 30  ASP A H    1 
+ATOM   288  N N    . THR A 1 31 ? -4.147  3.987   14.228 1.00 10.75 ? ? ? ? ? ? 31  THR A N    1 
+ATOM   289  C CA   . THR A 1 31 ? -4.846  3.005   15.081 1.00 8.58  ? ? ? ? ? ? 31  THR A CA   1 
+ATOM   290  C C    . THR A 1 31 ? -5.458  1.897   14.250 1.00 14.08 ? ? ? ? ? ? 31  THR A C    1 
+ATOM   291  O O    . THR A 1 31 ? -6.255  2.173   13.366 1.00 17.64 ? ? ? ? ? ? 31  THR A O    1 
+ATOM   292  C CB   . THR A 1 31 ? -5.964  3.748   15.851 1.00 8.52  ? ? ? ? ? ? 31  THR A CB   1 
+ATOM   293  O OG1  . THR A 1 31 ? -5.386  4.814   16.619 1.00 5.59  ? ? ? ? ? ? 31  THR A OG1  1 
+ATOM   294  C CG2  . THR A 1 31 ? -6.900  2.920   16.750 1.00 5.14  ? ? ? ? ? ? 31  THR A CG2  1 
+ATOM   295  H H    . THR A 1 31 ? -4.696  4.667   13.750 1.00 15.00 ? ? ? ? ? ? 31  THR A H    1 
+ATOM   296  H HG1  . THR A 1 31 ? -5.542  5.620   16.140 1.00 15.00 ? ? ? ? ? ? 31  THR A HG1  1 
+ATOM   297  N N    . VAL A 1 32 ? -5.041  0.651   14.549 1.00 14.57 ? ? ? ? ? ? 32  VAL A N    1 
+ATOM   298  C CA   . VAL A 1 32 ? -5.394  -0.599  13.818 1.00 11.51 ? ? ? ? ? ? 32  VAL A CA   1 
+ATOM   299  C C    . VAL A 1 32 ? -5.834  -1.722  14.783 1.00 12.42 ? ? ? ? ? ? 32  VAL A C    1 
+ATOM   300  O O    . VAL A 1 32 ? -5.219  -2.060  15.809 1.00 9.55  ? ? ? ? ? ? 32  VAL A O    1 
+ATOM   301  C CB   . VAL A 1 32 ? -4.226  -1.172  12.961 1.00 11.77 ? ? ? ? ? ? 32  VAL A CB   1 
+ATOM   302  C CG1  . VAL A 1 32 ? -4.659  -2.391  12.146 1.00 7.51  ? ? ? ? ? ? 32  VAL A CG1  1 
+ATOM   303  C CG2  . VAL A 1 32 ? -3.615  -0.156  11.996 1.00 9.56  ? ? ? ? ? ? 32  VAL A CG2  1 
+ATOM   304  H H    . VAL A 1 32 ? -4.480  0.606   15.379 1.00 15.00 ? ? ? ? ? ? 32  VAL A H    1 
+ATOM   305  N N    . LEU A 1 33 ? -6.996  -2.262  14.399 1.00 8.46  ? ? ? ? ? ? 33  LEU A N    1 
+ATOM   306  C CA   . LEU A 1 33 ? -7.736  -3.086  15.361 1.00 6.71  ? ? ? ? ? ? 33  LEU A CA   1 
+ATOM   307  C C    . LEU A 1 33 ? -8.115  -4.411  14.697 1.00 5.60  ? ? ? ? ? ? 33  LEU A C    1 
+ATOM   308  O O    . LEU A 1 33 ? -8.200  -4.467  13.472 1.00 5.00  ? ? ? ? ? ? 33  LEU A O    1 
+ATOM   309  C CB   . LEU A 1 33 ? -8.939  -2.216  15.805 1.00 9.14  ? ? ? ? ? ? 33  LEU A CB   1 
+ATOM   310  C CG   . LEU A 1 33 ? -9.079  -1.598  17.233 1.00 11.97 ? ? ? ? ? ? 33  LEU A CG   1 
+ATOM   311  C CD1  . LEU A 1 33 ? -7.885  -0.913  17.897 1.00 8.88  ? ? ? ? ? ? 33  LEU A CD1  1 
+ATOM   312  C CD2  . LEU A 1 33 ? -10.185 -0.573  17.172 1.00 15.65 ? ? ? ? ? ? 33  LEU A CD2  1 
+ATOM   313  H H    . LEU A 1 33 ? -7.396  -1.982  13.525 1.00 15.00 ? ? ? ? ? ? 33  LEU A H    1 
+ATOM   314  N N    . GLU A 1 34 ? -8.299  -5.481  15.493 1.00 6.68  ? ? ? ? ? ? 34  GLU A N    1 
+ATOM   315  C CA   . GLU A 1 34 ? -8.591  -6.789  14.850 1.00 10.45 ? ? ? ? ? ? 34  GLU A CA   1 
+ATOM   316  C C    . GLU A 1 34 ? -9.937  -6.870  14.168 1.00 11.56 ? ? ? ? ? ? 34  GLU A C    1 
+ATOM   317  O O    . GLU A 1 34 ? -10.780 -6.017  14.371 1.00 13.54 ? ? ? ? ? ? 34  GLU A O    1 
+ATOM   318  C CB   . GLU A 1 34 ? -8.470  -7.969  15.820 1.00 14.09 ? ? ? ? ? ? 34  GLU A CB   1 
+ATOM   319  C CG   . GLU A 1 34 ? -7.056  -8.084  16.443 1.00 24.30 ? ? ? ? ? ? 34  GLU A CG   1 
+ATOM   320  C CD   . GLU A 1 34 ? -7.025  -8.905  17.749 1.00 33.54 ? ? ? ? ? ? 34  GLU A CD   1 
+ATOM   321  O OE1  . GLU A 1 34 ? -8.068  -9.169  18.379 1.00 35.23 ? ? ? ? ? ? 34  GLU A OE1  1 
+ATOM   322  O OE2  . GLU A 1 34 ? -5.919  -9.262  18.145 1.00 34.97 ? ? ? ? ? ? 34  GLU A OE2  1 
+ATOM   323  H H    . GLU A 1 34 ? -8.257  -5.324  16.478 1.00 15.00 ? ? ? ? ? ? 34  GLU A H    1 
+ATOM   324  N N    . GLU A 1 35 ? -10.144 -7.918  13.360 1.00 15.87 ? ? ? ? ? ? 35  GLU A N    1 
+ATOM   325  C CA   . GLU A 1 35 ? -11.484 -8.118  12.720 1.00 20.76 ? ? ? ? ? ? 35  GLU A CA   1 
+ATOM   326  C C    . GLU A 1 35 ? -12.751 -7.880  13.549 1.00 19.68 ? ? ? ? ? ? 35  GLU A C    1 
+ATOM   327  O O    . GLU A 1 35 ? -13.089 -8.704  14.391 1.00 23.35 ? ? ? ? ? ? 35  GLU A O    1 
+ATOM   328  C CB   . GLU A 1 35 ? -11.714 -9.549  12.214 1.00 20.31 ? ? ? ? ? ? 35  GLU A CB   1 
+ATOM   329  C CG   . GLU A 1 35 ? -11.549 -9.697  10.718 1.00 30.20 ? ? ? ? ? ? 35  GLU A CG   1 
+ATOM   330  C CD   . GLU A 1 35 ? -12.383 -8.701  9.949  1.00 39.71 ? ? ? ? ? ? 35  GLU A CD   1 
+ATOM   331  O OE1  . GLU A 1 35 ? -13.609 -8.709  10.089 1.00 43.68 ? ? ? ? ? ? 35  GLU A OE1  1 
+ATOM   332  O OE2  . GLU A 1 35 ? -11.784 -7.927  9.198  1.00 46.22 ? ? ? ? ? ? 35  GLU A OE2  1 
+ATOM   333  H H    . GLU A 1 35 ? -9.364  -8.507  13.177 1.00 15.00 ? ? ? ? ? ? 35  GLU A H    1 
+ATOM   334  N N    . MET A 1 36 ? -13.447 -6.776  13.230 1.00 13.95 ? ? ? ? ? ? 36  MET A N    1 
+ATOM   335  C CA   . MET A 1 36 ? -14.799 -6.605  13.769 1.00 10.73 ? ? ? ? ? ? 36  MET A CA   1 
+ATOM   336  C C    . MET A 1 36 ? -15.834 -5.918  12.828 1.00 13.63 ? ? ? ? ? ? 36  MET A C    1 
+ATOM   337  O O    . MET A 1 36 ? -15.547 -5.316  11.794 1.00 11.97 ? ? ? ? ? ? 36  MET A O    1 
+ATOM   338  C CB   . MET A 1 36 ? -14.754 -5.925  15.136 1.00 6.21  ? ? ? ? ? ? 36  MET A CB   1 
+ATOM   339  C CG   . MET A 1 36 ? -14.475 -4.427  14.916 1.00 14.27 ? ? ? ? ? ? 36  MET A CG   1 
+ATOM   340  S SD   . MET A 1 36 ? -14.218 -3.469  16.396 1.00 15.34 ? ? ? ? ? ? 36  MET A SD   1 
+ATOM   341  C CE   . MET A 1 36 ? -15.640 -3.903  17.405 1.00 13.96 ? ? ? ? ? ? 36  MET A CE   1 
+ATOM   342  H H    . MET A 1 36 ? -13.002 -6.089  12.656 1.00 15.00 ? ? ? ? ? ? 36  MET A H    1 
+ATOM   343  N N    . ASN A 1 37 ? -17.086 -6.053  13.291 1.00 11.98 ? ? ? ? ? ? 37  ASN A N    1 
+ATOM   344  C CA   . ASN A 1 37 ? -18.179 -5.371  12.623 1.00 13.42 ? ? ? ? ? ? 37  ASN A CA   1 
+ATOM   345  C C    . ASN A 1 37 ? -18.578 -4.047  13.255 1.00 16.43 ? ? ? ? ? ? 37  ASN A C    1 
+ATOM   346  O O    . ASN A 1 37 ? -19.012 -3.954  14.394 1.00 16.51 ? ? ? ? ? ? 37  ASN A O    1 
+ATOM   347  C CB   . ASN A 1 37 ? -19.375 -6.301  12.537 1.00 16.24 ? ? ? ? ? ? 37  ASN A CB   1 
+ATOM   348  C CG   . ASN A 1 37 ? -18.994 -7.301  11.471 1.00 23.68 ? ? ? ? ? ? 37  ASN A CG   1 
+ATOM   349  O OD1  . ASN A 1 37 ? -18.624 -6.954  10.357 1.00 32.36 ? ? ? ? ? ? 37  ASN A OD1  1 
+ATOM   350  N ND2  . ASN A 1 37 ? -19.029 -8.579  11.848 1.00 18.92 ? ? ? ? ? ? 37  ASN A ND2  1 
+ATOM   351  H H    . ASN A 1 37 ? -17.210 -6.545  14.147 1.00 15.00 ? ? ? ? ? ? 37  ASN A H    1 
+ATOM   352  H HD21 . ASN A 1 37 ? -18.634 -9.172  11.152 1.00 15.00 ? ? ? ? ? ? 37  ASN A HD21 1 
+ATOM   353  H HD22 . ASN A 1 37 ? -19.424 -8.895  12.704 1.00 15.00 ? ? ? ? ? ? 37  ASN A HD22 1 
+ATOM   354  N N    . LEU A 1 38 ? -18.379 -3.018  12.440 1.00 16.56 ? ? ? ? ? ? 38  LEU A N    1 
+ATOM   355  C CA   . LEU A 1 38 ? -18.704 -1.681  12.902 1.00 15.78 ? ? ? ? ? ? 38  LEU A CA   1 
+ATOM   356  C C    . LEU A 1 38 ? -19.693 -1.009  11.938 1.00 19.85 ? ? ? ? ? ? 38  LEU A C    1 
+ATOM   357  O O    . LEU A 1 38 ? -19.680 -1.251  10.724 1.00 20.78 ? ? ? ? ? ? 38  LEU A O    1 
+ATOM   358  C CB   . LEU A 1 38 ? -17.348 -0.970  13.021 1.00 14.49 ? ? ? ? ? ? 38  LEU A CB   1 
+ATOM   359  C CG   . LEU A 1 38 ? -16.858 -0.246  14.307 1.00 8.64  ? ? ? ? ? ? 38  LEU A CG   1 
+ATOM   360  C CD1  . LEU A 1 38 ? -17.074 -0.915  15.666 1.00 5.75  ? ? ? ? ? ? 38  LEU A CD1  1 
+ATOM   361  C CD2  . LEU A 1 38 ? -15.366 -0.009  14.154 1.00 5.18  ? ? ? ? ? ? 38  LEU A CD2  1 
+ATOM   362  H H    . LEU A 1 38 ? -17.966 -3.206  11.549 1.00 15.00 ? ? ? ? ? ? 38  LEU A H    1 
+ATOM   363  N N    . PRO A 1 39 ? -20.594 -0.180  12.534 1.00 22.42 ? ? ? ? ? ? 39  PRO A N    1 
+ATOM   364  C CA   . PRO A 1 39 ? -21.611 0.588   11.771 1.00 26.77 ? ? ? ? ? ? 39  PRO A CA   1 
+ATOM   365  C C    . PRO A 1 39 ? -21.130 1.539   10.665 1.00 29.54 ? ? ? ? ? ? 39  PRO A C    1 
+ATOM   366  O O    . PRO A 1 39 ? -20.396 2.503   10.868 1.00 29.99 ? ? ? ? ? ? 39  PRO A O    1 
+ATOM   367  C CB   . PRO A 1 39 ? -22.332 1.421   12.823 1.00 24.85 ? ? ? ? ? ? 39  PRO A CB   1 
+ATOM   368  C CG   . PRO A 1 39 ? -22.072 0.681   14.122 1.00 28.76 ? ? ? ? ? ? 39  PRO A CG   1 
+ATOM   369  C CD   . PRO A 1 39 ? -20.699 0.052   13.959 1.00 21.86 ? ? ? ? ? ? 39  PRO A CD   1 
+ATOM   370  N N    . GLY A 1 40 ? -21.657 1.274   9.478  1.00 28.51 ? ? ? ? ? ? 40  GLY A N    1 
+ATOM   371  C CA   . GLY A 1 40 ? -21.516 2.378   8.526  1.00 28.87 ? ? ? ? ? ? 40  GLY A CA   1 
+ATOM   372  C C    . GLY A 1 40 ? -20.618 2.162   7.311  1.00 30.87 ? ? ? ? ? ? 40  GLY A C    1 
+ATOM   373  O O    . GLY A 1 40 ? -20.231 1.070   6.911  1.00 29.78 ? ? ? ? ? ? 40  GLY A O    1 
+ATOM   374  H H    . GLY A 1 40 ? -22.057 0.383   9.286  1.00 15.00 ? ? ? ? ? ? 40  GLY A H    1 
+ATOM   375  N N    . LYS A 1 41 ? -20.343 3.293   6.680  1.00 33.12 ? ? ? ? ? ? 41  LYS A N    1 
+ATOM   376  C CA   . LYS A 1 41 ? -19.625 3.137   5.415  1.00 37.91 ? ? ? ? ? ? 41  LYS A CA   1 
+ATOM   377  C C    . LYS A 1 41 ? -18.101 3.232   5.504  1.00 38.30 ? ? ? ? ? ? 41  LYS A C    1 
+ATOM   378  O O    . LYS A 1 41 ? -17.526 4.054   6.207  1.00 42.40 ? ? ? ? ? ? 41  LYS A O    1 
+ATOM   379  C CB   . LYS A 1 41 ? -20.195 4.083   4.341  1.00 41.89 ? ? ? ? ? ? 41  LYS A CB   1 
+ATOM   380  C CG   . LYS A 1 41 ? -21.035 3.347   3.297  1.00 42.36 ? ? ? ? ? ? 41  LYS A CG   1 
+ATOM   381  C CD   . LYS A 1 41 ? -20.669 3.854   1.902  1.00 48.74 ? ? ? ? ? ? 41  LYS A CD   1 
+ATOM   382  C CE   . LYS A 1 41 ? -21.210 3.011   0.734  1.00 51.48 ? ? ? ? ? ? 41  LYS A CE   1 
+ATOM   383  N NZ   . LYS A 1 41 ? -20.639 3.508   -0.530 1.00 50.33 ? ? ? ? ? ? 41  LYS A NZ   1 
+ATOM   384  H H    . LYS A 1 41 ? -20.527 4.159   7.137  1.00 15.00 ? ? ? ? ? ? 41  LYS A H    1 
+ATOM   385  H HZ1  . LYS A 1 41 ? -20.796 4.534   -0.598 1.00 15.00 ? ? ? ? ? ? 41  LYS A HZ1  1 
+ATOM   386  H HZ2  . LYS A 1 41 ? -19.617 3.316   -0.550 1.00 15.00 ? ? ? ? ? ? 41  LYS A HZ2  1 
+ATOM   387  H HZ3  . LYS A 1 41 ? -21.094 3.036   -1.338 1.00 15.00 ? ? ? ? ? ? 41  LYS A HZ3  1 
+ATOM   388  N N    . TRP A 1 42 ? -17.466 2.327   4.774  1.00 34.90 ? ? ? ? ? ? 42  TRP A N    1 
+ATOM   389  C CA   . TRP A 1 42 ? -16.020 2.225   4.935  1.00 30.92 ? ? ? ? ? ? 42  TRP A CA   1 
+ATOM   390  C C    . TRP A 1 42 ? -15.259 2.241   3.615  1.00 33.72 ? ? ? ? ? ? 42  TRP A C    1 
+ATOM   391  O O    . TRP A 1 42 ? -15.677 1.739   2.572  1.00 35.04 ? ? ? ? ? ? 42  TRP A O    1 
+ATOM   392  C CB   . TRP A 1 42 ? -15.640 0.985   5.734  1.00 24.59 ? ? ? ? ? ? 42  TRP A CB   1 
+ATOM   393  C CG   . TRP A 1 42 ? -16.258 -0.178  5.014  1.00 26.07 ? ? ? ? ? ? 42  TRP A CG   1 
+ATOM   394  C CD1  . TRP A 1 42 ? -17.588 -0.603  5.142  1.00 27.36 ? ? ? ? ? ? 42  TRP A CD1  1 
+ATOM   395  C CD2  . TRP A 1 42 ? -15.682 -1.014  3.985  1.00 28.61 ? ? ? ? ? ? 42  TRP A CD2  1 
+ATOM   396  N NE1  . TRP A 1 42 ? -17.863 -1.611  4.282  1.00 31.74 ? ? ? ? ? ? 42  TRP A NE1  1 
+ATOM   397  C CE2  . TRP A 1 42 ? -16.714 -1.914  3.550  1.00 31.16 ? ? ? ? ? ? 42  TRP A CE2  1 
+ATOM   398  C CE3  . TRP A 1 42 ? -14.401 -1.100  3.396  1.00 28.02 ? ? ? ? ? ? 42  TRP A CE3  1 
+ATOM   399  C CZ2  . TRP A 1 42 ? -16.443 -2.867  2.537  1.00 24.44 ? ? ? ? ? ? 42  TRP A CZ2  1 
+ATOM   400  C CZ3  . TRP A 1 42 ? -14.145 -2.056  2.386  1.00 22.00 ? ? ? ? ? ? 42  TRP A CZ3  1 
+ATOM   401  C CH2  . TRP A 1 42 ? -15.154 -2.938  1.967  1.00 21.98 ? ? ? ? ? ? 42  TRP A CH2  1 
+ATOM   402  H H    . TRP A 1 42 ? -17.981 1.727   4.167  1.00 15.00 ? ? ? ? ? ? 42  TRP A H    1 
+ATOM   403  H HE1  . TRP A 1 42 ? -18.729 -2.063  4.206  1.00 15.00 ? ? ? ? ? ? 42  TRP A HE1  1 
+ATOM   404  N N    . LYS A 1 43 ? -14.085 2.847   3.741  1.00 32.75 ? ? ? ? ? ? 43  LYS A N    1 
+ATOM   405  C CA   . LYS A 1 43 ? -13.177 2.907   2.604  1.00 30.62 ? ? ? ? ? ? 43  LYS A CA   1 
+ATOM   406  C C    . LYS A 1 43 ? -12.023 1.867   2.694  1.00 27.14 ? ? ? ? ? ? 43  LYS A C    1 
+ATOM   407  O O    . LYS A 1 43 ? -11.369 1.726   3.716  1.00 22.53 ? ? ? ? ? ? 43  LYS A O    1 
+ATOM   408  C CB   . LYS A 1 43 ? -12.716 4.372   2.591  1.00 33.09 ? ? ? ? ? ? 43  LYS A CB   1 
+ATOM   409  C CG   . LYS A 1 43 ? -11.786 4.732   1.446  1.00 41.34 ? ? ? ? ? ? 43  LYS A CG   1 
+ATOM   410  C CD   . LYS A 1 43 ? -10.974 5.998   1.713  1.00 49.18 ? ? ? ? ? ? 43  LYS A CD   1 
+ATOM   411  C CE   . LYS A 1 43 ? -9.514  5.868   1.216  1.00 54.01 ? ? ? ? ? ? 43  LYS A CE   1 
+ATOM   412  N NZ   . LYS A 1 43 ? -8.786  4.797   1.932  1.00 50.64 ? ? ? ? ? ? 43  LYS A NZ   1 
+ATOM   413  H H    . LYS A 1 43 ? -13.846 3.198   4.649  1.00 15.00 ? ? ? ? ? ? 43  LYS A H    1 
+ATOM   414  H HZ1  . LYS A 1 43 ? -8.763  5.005   2.951  1.00 15.00 ? ? ? ? ? ? 43  LYS A HZ1  1 
+ATOM   415  H HZ2  . LYS A 1 43 ? -9.264  3.887   1.778  1.00 15.00 ? ? ? ? ? ? 43  LYS A HZ2  1 
+ATOM   416  H HZ3  . LYS A 1 43 ? -7.812  4.735   1.574  1.00 15.00 ? ? ? ? ? ? 43  LYS A HZ3  1 
+ATOM   417  N N    . PRO A 1 44 ? -11.769 1.125   1.599  1.00 23.46 ? ? ? ? ? ? 44  PRO A N    1 
+ATOM   418  C CA   . PRO A 1 44 ? -10.508 0.364   1.498  1.00 23.08 ? ? ? ? ? ? 44  PRO A CA   1 
+ATOM   419  C C    . PRO A 1 44 ? -9.215  1.173   1.381  1.00 22.15 ? ? ? ? ? ? 44  PRO A C    1 
+ATOM   420  O O    . PRO A 1 44 ? -9.090  2.205   0.739  1.00 18.72 ? ? ? ? ? ? 44  PRO A O    1 
+ATOM   421  C CB   . PRO A 1 44 ? -10.712 -0.506  0.266  1.00 23.78 ? ? ? ? ? ? 44  PRO A CB   1 
+ATOM   422  C CG   . PRO A 1 44 ? -11.689 0.298   -0.581 1.00 24.22 ? ? ? ? ? ? 44  PRO A CG   1 
+ATOM   423  C CD   . PRO A 1 44 ? -12.609 0.980   0.436  1.00 23.63 ? ? ? ? ? ? 44  PRO A CD   1 
+ATOM   424  N N    . LYS A 1 45 ? -8.216  0.598   2.050  1.00 25.28 ? ? ? ? ? ? 45  LYS A N    1 
+ATOM   425  C CA   . LYS A 1 45 ? -6.884  1.223   2.149  1.00 23.40 ? ? ? ? ? ? 45  LYS A CA   1 
+ATOM   426  C C    . LYS A 1 45 ? -5.758  0.172   2.280  1.00 20.00 ? ? ? ? ? ? 45  LYS A C    1 
+ATOM   427  O O    . LYS A 1 45 ? -5.897  -0.785  3.026  1.00 20.10 ? ? ? ? ? ? 45  LYS A O    1 
+ATOM   428  C CB   . LYS A 1 45 ? -6.924  2.167   3.363  1.00 21.78 ? ? ? ? ? ? 45  LYS A CB   1 
+ATOM   429  C CG   . LYS A 1 45 ? -5.932  3.322   3.377  1.00 24.75 ? ? ? ? ? ? 45  LYS A CG   1 
+ATOM   430  C CD   . LYS A 1 45 ? -5.897  3.959   4.769  1.00 35.26 ? ? ? ? ? ? 45  LYS A CD   1 
+ATOM   431  C CE   . LYS A 1 45 ? -5.082  5.271   4.942  1.00 38.29 ? ? ? ? ? ? 45  LYS A CE   1 
+ATOM   432  N NZ   . LYS A 1 45 ? -5.054  5.680   6.371  1.00 38.89 ? ? ? ? ? ? 45  LYS A NZ   1 
+ATOM   433  H H    . LYS A 1 45 ? -8.468  -0.179  2.630  1.00 15.00 ? ? ? ? ? ? 45  LYS A H    1 
+ATOM   434  H HZ1  . LYS A 1 45 ? -4.624  4.919   6.935  1.00 15.00 ? ? ? ? ? ? 45  LYS A HZ1  1 
+ATOM   435  H HZ2  . LYS A 1 45 ? -4.492  6.549   6.476  1.00 15.00 ? ? ? ? ? ? 45  LYS A HZ2  1 
+ATOM   436  H HZ3  . LYS A 1 45 ? -6.024  5.850   6.706  1.00 15.00 ? ? ? ? ? ? 45  LYS A HZ3  1 
+ATOM   437  N N    . MET A 1 46 ? -4.644  0.367   1.567  1.00 20.42 ? ? ? ? ? ? 46  MET A N    1 
+ATOM   438  C CA   . MET A 1 46 ? -3.404  -0.401  1.915  1.00 22.45 ? ? ? ? ? ? 46  MET A CA   1 
+ATOM   439  C C    . MET A 1 46 ? -2.345  0.337   2.775  1.00 22.01 ? ? ? ? ? ? 46  MET A C    1 
+ATOM   440  O O    . MET A 1 46 ? -1.871  1.427   2.447  1.00 22.84 ? ? ? ? ? ? 46  MET A O    1 
+ATOM   441  C CB   . MET A 1 46 ? -2.621  -0.857  0.685  1.00 21.43 ? ? ? ? ? ? 46  MET A CB   1 
+ATOM   442  C CG   . MET A 1 46 ? -3.433  -1.507  -0.429 1.00 26.00 ? ? ? ? ? ? 46  MET A CG   1 
+ATOM   443  S SD   . MET A 1 46 ? -3.572  -3.280  -0.248 1.00 33.71 ? ? ? ? ? ? 46  MET A SD   1 
+ATOM   444  C CE   . MET A 1 46 ? -1.806  -3.607  -0.201 1.00 33.67 ? ? ? ? ? ? 46  MET A CE   1 
+ATOM   445  H H    . MET A 1 46 ? -4.635  1.130   0.924  1.00 15.00 ? ? ? ? ? ? 46  MET A H    1 
+ATOM   446  N N    . ILE A 1 47 ? -1.967  -0.307  3.889  1.00 19.66 ? ? ? ? ? ? 47  ILE A N    1 
+ATOM   447  C CA   . ILE A 1 47 ? -0.898  0.272   4.742  1.00 13.85 ? ? ? ? ? ? 47  ILE A CA   1 
+ATOM   448  C C    . ILE A 1 47 ? 0.461   -0.453  4.862  1.00 10.43 ? ? ? ? ? ? 47  ILE A C    1 
+ATOM   449  O O    . ILE A 1 47 ? 0.579   -1.641  5.090  1.00 13.68 ? ? ? ? ? ? 47  ILE A O    1 
+ATOM   450  C CB   . ILE A 1 47 ? -1.466  0.587   6.123  1.00 13.67 ? ? ? ? ? ? 47  ILE A CB   1 
+ATOM   451  C CG1  . ILE A 1 47 ? -1.712  -0.683  6.942  1.00 10.96 ? ? ? ? ? ? 47  ILE A CG1  1 
+ATOM   452  C CG2  . ILE A 1 47 ? -2.734  1.446   5.944  1.00 9.75  ? ? ? ? ? ? 47  ILE A CG2  1 
+ATOM   453  C CD1  . ILE A 1 47 ? -1.279  -0.564  8.399  1.00 9.43  ? ? ? ? ? ? 47  ILE A CD1  1 
+ATOM   454  H H    . ILE A 1 47 ? -2.401  -1.189  4.069  1.00 15.00 ? ? ? ? ? ? 47  ILE A H    1 
+ATOM   455  N N    . GLY A 1 48 ? 1.541   0.287   4.685  1.00 12.48 ? ? ? ? ? ? 48  GLY A N    1 
+ATOM   456  C CA   . GLY A 1 48 ? 2.810   -0.455  4.774  1.00 10.79 ? ? ? ? ? ? 48  GLY A CA   1 
+ATOM   457  C C    . GLY A 1 48 ? 3.501   -0.450  6.124  1.00 8.62  ? ? ? ? ? ? 48  GLY A C    1 
+ATOM   458  O O    . GLY A 1 48 ? 3.690   0.611   6.685  1.00 10.71 ? ? ? ? ? ? 48  GLY A O    1 
+ATOM   459  H H    . GLY A 1 48 ? 1.467   1.275   4.566  1.00 15.00 ? ? ? ? ? ? 48  GLY A H    1 
+ATOM   460  N N    . GLY A 1 49 ? 3.872   -1.638  6.630  1.00 9.15  ? ? ? ? ? ? 49  GLY A N    1 
+ATOM   461  C CA   . GLY A 1 49 ? 4.667   -1.717  7.878  1.00 8.64  ? ? ? ? ? ? 49  GLY A CA   1 
+ATOM   462  C C    . GLY A 1 49 ? 6.032   -2.371  7.671  1.00 13.08 ? ? ? ? ? ? 49  GLY A C    1 
+ATOM   463  O O    . GLY A 1 49 ? 6.401   -2.675  6.548  1.00 11.27 ? ? ? ? ? ? 49  GLY A O    1 
+ATOM   464  H H    . GLY A 1 49 ? 3.656   -2.448  6.091  1.00 15.00 ? ? ? ? ? ? 49  GLY A H    1 
+ATOM   465  N N    . ILE A 1 50 ? 6.824   -2.604  8.737  1.00 16.21 ? ? ? ? ? ? 50  ILE A N    1 
+ATOM   466  C CA   . ILE A 1 50 ? 8.168   -3.023  8.290  1.00 18.38 ? ? ? ? ? ? 50  ILE A CA   1 
+ATOM   467  C C    . ILE A 1 50 ? 8.324   -4.364  7.545  1.00 19.29 ? ? ? ? ? ? 50  ILE A C    1 
+ATOM   468  O O    . ILE A 1 50 ? 9.159   -4.511  6.670  1.00 21.57 ? ? ? ? ? ? 50  ILE A O    1 
+ATOM   469  C CB   . ILE A 1 50 ? 9.340   -2.791  9.305  1.00 19.61 ? ? ? ? ? ? 50  ILE A CB   1 
+ATOM   470  C CG1  . ILE A 1 50 ? 9.950   -4.057  9.888  1.00 21.42 ? ? ? ? ? ? 50  ILE A CG1  1 
+ATOM   471  C CG2  . ILE A 1 50 ? 9.056   -1.788  10.438 1.00 13.44 ? ? ? ? ? ? 50  ILE A CG2  1 
+ATOM   472  C CD1  . ILE A 1 50 ? 11.321  -3.759  10.485 1.00 27.01 ? ? ? ? ? ? 50  ILE A CD1  1 
+ATOM   473  H H    . ILE A 1 50 ? 6.487   -2.493  9.676  1.00 15.00 ? ? ? ? ? ? 50  ILE A H    1 
+ATOM   474  N N    . GLY A 1 51 ? 7.463   -5.341  7.897  1.00 19.71 ? ? ? ? ? ? 51  GLY A N    1 
+ATOM   475  C CA   . GLY A 1 51 ? 7.553   -6.613  7.154  1.00 14.98 ? ? ? ? ? ? 51  GLY A CA   1 
+ATOM   476  C C    . GLY A 1 51 ? 6.710   -6.733  5.871  1.00 14.89 ? ? ? ? ? ? 51  GLY A C    1 
+ATOM   477  O O    . GLY A 1 51 ? 6.612   -7.796  5.302  1.00 15.83 ? ? ? ? ? ? 51  GLY A O    1 
+ATOM   478  H H    . GLY A 1 51 ? 6.725   -5.156  8.547  1.00 15.00 ? ? ? ? ? ? 51  GLY A H    1 
+ATOM   479  N N    . GLY A 1 52 ? 6.075   -5.619  5.421  1.00 18.52 ? ? ? ? ? ? 52  GLY A N    1 
+ATOM   480  C CA   . GLY A 1 52 ? 5.285   -5.622  4.169  1.00 13.59 ? ? ? ? ? ? 52  GLY A CA   1 
+ATOM   481  C C    . GLY A 1 52 ? 3.992   -4.783  4.145  1.00 13.84 ? ? ? ? ? ? 52  GLY A C    1 
+ATOM   482  O O    . GLY A 1 52 ? 3.774   -3.944  5.001  1.00 14.07 ? ? ? ? ? ? 52  GLY A O    1 
+ATOM   483  H H    . GLY A 1 52 ? 6.253   -4.766  5.912  1.00 15.00 ? ? ? ? ? ? 52  GLY A H    1 
+ATOM   484  N N    . PHE A 1 53 ? 3.129   -5.045  3.137  1.00 15.75 ? ? ? ? ? ? 53  PHE A N    1 
+ATOM   485  C CA   . PHE A 1 53 ? 1.825   -4.369  2.984  1.00 17.32 ? ? ? ? ? ? 53  PHE A CA   1 
+ATOM   486  C C    . PHE A 1 53 ? 0.629   -5.087  3.565  1.00 23.07 ? ? ? ? ? ? 53  PHE A C    1 
+ATOM   487  O O    . PHE A 1 53 ? 0.349   -6.209  3.169  1.00 29.18 ? ? ? ? ? ? 53  PHE A O    1 
+ATOM   488  C CB   . PHE A 1 53 ? 1.380   -4.225  1.535  1.00 15.75 ? ? ? ? ? ? 53  PHE A CB   1 
+ATOM   489  C CG   . PHE A 1 53 ? 1.930   -2.972  0.914  1.00 17.91 ? ? ? ? ? ? 53  PHE A CG   1 
+ATOM   490  C CD1  . PHE A 1 53 ? 1.601   -1.710  1.440  1.00 23.67 ? ? ? ? ? ? 53  PHE A CD1  1 
+ATOM   491  C CD2  . PHE A 1 53 ? 2.811   -3.091  -0.166 1.00 21.23 ? ? ? ? ? ? 53  PHE A CD2  1 
+ATOM   492  C CE1  . PHE A 1 53 ? 2.265   -0.559  0.964  1.00 25.07 ? ? ? ? ? ? 53  PHE A CE1  1 
+ATOM   493  C CE2  . PHE A 1 53 ? 3.469   -1.951  -0.659 1.00 24.15 ? ? ? ? ? ? 53  PHE A CE2  1 
+ATOM   494  C CZ   . PHE A 1 53 ? 3.232   -0.704  -0.047 1.00 26.52 ? ? ? ? ? ? 53  PHE A CZ   1 
+ATOM   495  H H    . PHE A 1 53 ? 3.394   -5.798  2.536  1.00 15.00 ? ? ? ? ? ? 53  PHE A H    1 
+ATOM   496  N N    . ILE A 1 54 ? -0.129  -4.404  4.444  1.00 22.84 ? ? ? ? ? ? 54  ILE A N    1 
+ATOM   497  C CA   . ILE A 1 54 ? -1.485  -4.944  4.682  1.00 19.56 ? ? ? ? ? ? 54  ILE A CA   1 
+ATOM   498  C C    . ILE A 1 54 ? -2.705  -4.183  4.103  1.00 20.37 ? ? ? ? ? ? 54  ILE A C    1 
+ATOM   499  O O    . ILE A 1 54 ? -2.698  -3.007  3.755  1.00 21.02 ? ? ? ? ? ? 54  ILE A O    1 
+ATOM   500  C CB   . ILE A 1 54 ? -1.731  -5.333  6.163  1.00 18.04 ? ? ? ? ? ? 54  ILE A CB   1 
+ATOM   501  C CG1  . ILE A 1 54 ? -1.860  -4.152  7.112  1.00 14.47 ? ? ? ? ? ? 54  ILE A CG1  1 
+ATOM   502  C CG2  . ILE A 1 54 ? -0.682  -6.319  6.686  1.00 12.60 ? ? ? ? ? ? 54  ILE A CG2  1 
+ATOM   503  C CD1  . ILE A 1 54 ? -2.069  -4.596  8.565  1.00 17.81 ? ? ? ? ? ? 54  ILE A CD1  1 
+ATOM   504  H H    . ILE A 1 54 ? 0.185   -3.510  4.767  1.00 15.00 ? ? ? ? ? ? 54  ILE A H    1 
+ATOM   505  N N    . LYS A 1 55 ? -3.800  -4.939  4.016  1.00 19.34 ? ? ? ? ? ? 55  LYS A N    1 
+ATOM   506  C CA   . LYS A 1 55 ? -5.043  -4.305  3.566  1.00 18.48 ? ? ? ? ? ? 55  LYS A CA   1 
+ATOM   507  C C    . LYS A 1 55 ? -6.107  -4.126  4.665  1.00 17.27 ? ? ? ? ? ? 55  LYS A C    1 
+ATOM   508  O O    . LYS A 1 55 ? -6.276  -4.956  5.550  1.00 14.14 ? ? ? ? ? ? 55  LYS A O    1 
+ATOM   509  C CB   . LYS A 1 55 ? -5.582  -5.052  2.347  1.00 22.23 ? ? ? ? ? ? 55  LYS A CB   1 
+ATOM   510  C CG   . LYS A 1 55 ? -6.899  -4.551  1.755  1.00 33.21 ? ? ? ? ? ? 55  LYS A CG   1 
+ATOM   511  C CD   . LYS A 1 55 ? -7.404  -5.499  0.663  1.00 43.72 ? ? ? ? ? ? 55  LYS A CD   1 
+ATOM   512  C CE   . LYS A 1 55 ? -8.898  -5.297  0.373  1.00 50.72 ? ? ? ? ? ? 55  LYS A CE   1 
+ATOM   513  N NZ   . LYS A 1 55 ? -9.336  -6.204  -0.702 1.00 52.98 ? ? ? ? ? ? 55  LYS A NZ   1 
+ATOM   514  H H    . LYS A 1 55 ? -3.763  -5.884  4.331  1.00 15.00 ? ? ? ? ? ? 55  LYS A H    1 
+ATOM   515  H HZ1  . LYS A 1 55 ? -9.059  -7.180  -0.474 1.00 15.00 ? ? ? ? ? ? 55  LYS A HZ1  1 
+ATOM   516  H HZ2  . LYS A 1 55 ? -10.370 -6.152  -0.805 1.00 15.00 ? ? ? ? ? ? 55  LYS A HZ2  1 
+ATOM   517  H HZ3  . LYS A 1 55 ? -8.888  -5.919  -1.596 1.00 15.00 ? ? ? ? ? ? 55  LYS A HZ3  1 
+ATOM   518  N N    . VAL A 1 56 ? -6.764  -2.942  4.573  1.00 18.67 ? ? ? ? ? ? 56  VAL A N    1 
+ATOM   519  C CA   . VAL A 1 56 ? -7.550  -2.360  5.673  1.00 12.05 ? ? ? ? ? ? 56  VAL A CA   1 
+ATOM   520  C C    . VAL A 1 56 ? -8.917  -1.786  5.308  1.00 8.82  ? ? ? ? ? ? 56  VAL A C    1 
+ATOM   521  O O    . VAL A 1 56 ? -9.168  -1.353  4.196  1.00 11.63 ? ? ? ? ? ? 56  VAL A O    1 
+ATOM   522  C CB   . VAL A 1 56 ? -6.603  -1.392  6.391  1.00 7.83  ? ? ? ? ? ? 56  VAL A CB   1 
+ATOM   523  C CG1  . VAL A 1 56 ? -6.834  0.091   6.224  1.00 2.00  ? ? ? ? ? ? 56  VAL A CG1  1 
+ATOM   524  C CG2  . VAL A 1 56 ? -6.395  -1.903  7.799  1.00 6.80  ? ? ? ? ? ? 56  VAL A CG2  1 
+ATOM   525  H H    . VAL A 1 56 ? -6.551  -2.385  3.770  1.00 15.00 ? ? ? ? ? ? 56  VAL A H    1 
+ATOM   526  N N    . ARG A 1 57 ? -9.815  -1.814  6.286  1.00 10.78 ? ? ? ? ? ? 57  ARG A N    1 
+ATOM   527  C CA   . ARG A 1 57 ? -11.066 -1.048  6.164  1.00 8.48  ? ? ? ? ? ? 57  ARG A CA   1 
+ATOM   528  C C    . ARG A 1 57 ? -11.091 0.197   7.039  1.00 8.76  ? ? ? ? ? ? 57  ARG A C    1 
+ATOM   529  O O    . ARG A 1 57 ? -11.111 0.145   8.266  1.00 8.67  ? ? ? ? ? ? 57  ARG A O    1 
+ATOM   530  C CB   . ARG A 1 57 ? -12.279 -1.893  6.531  1.00 7.92  ? ? ? ? ? ? 57  ARG A CB   1 
+ATOM   531  C CG   . ARG A 1 57 ? -12.585 -3.018  5.549  1.00 9.23  ? ? ? ? ? ? 57  ARG A CG   1 
+ATOM   532  C CD   . ARG A 1 57 ? -13.825 -3.819  5.947  1.00 12.88 ? ? ? ? ? ? 57  ARG A CD   1 
+ATOM   533  N NE   . ARG A 1 57 ? -13.522 -4.972  6.797  1.00 19.41 ? ? ? ? ? ? 57  ARG A NE   1 
+ATOM   534  C CZ   . ARG A 1 57 ? -14.057 -5.084  8.049  1.00 28.57 ? ? ? ? ? ? 57  ARG A CZ   1 
+ATOM   535  N NH1  . ARG A 1 57 ? -14.670 -4.055  8.653  1.00 29.23 ? ? ? ? ? ? 57  ARG A NH1  1 
+ATOM   536  N NH2  . ARG A 1 57 ? -14.002 -6.251  8.702  1.00 25.99 ? ? ? ? ? ? 57  ARG A NH2  1 
+ATOM   537  H H    . ARG A 1 57 ? -9.580  -2.337  7.110  1.00 15.00 ? ? ? ? ? ? 57  ARG A H    1 
+ATOM   538  H HE   . ARG A 1 57 ? -13.012 -5.747  6.424  1.00 15.00 ? ? ? ? ? ? 57  ARG A HE   1 
+ATOM   539  H HH11 . ARG A 1 57 ? -14.734 -3.165  8.198  1.00 15.00 ? ? ? ? ? ? 57  ARG A HH11 1 
+ATOM   540  H HH12 . ARG A 1 57 ? -15.067 -4.176  9.562  1.00 15.00 ? ? ? ? ? ? 57  ARG A HH12 1 
+ATOM   541  H HH21 . ARG A 1 57 ? -13.559 -7.042  8.279  1.00 15.00 ? ? ? ? ? ? 57  ARG A HH21 1 
+ATOM   542  H HH22 . ARG A 1 57 ? -14.403 -6.332  9.613  1.00 15.00 ? ? ? ? ? ? 57  ARG A HH22 1 
+ATOM   543  N N    . GLN A 1 58 ? -11.083 1.339   6.349  1.00 9.36  ? ? ? ? ? ? 58  GLN A N    1 
+ATOM   544  C CA   . GLN A 1 58 ? -11.207 2.635   7.013  1.00 7.13  ? ? ? ? ? ? 58  GLN A CA   1 
+ATOM   545  C C    . GLN A 1 58 ? -12.595 3.074   7.512  1.00 7.78  ? ? ? ? ? ? 58  GLN A C    1 
+ATOM   546  O O    . GLN A 1 58 ? -13.454 3.367   6.691  1.00 9.82  ? ? ? ? ? ? 58  GLN A O    1 
+ATOM   547  C CB   . GLN A 1 58 ? -10.584 3.683   6.087  1.00 9.03  ? ? ? ? ? ? 58  GLN A CB   1 
+ATOM   548  C CG   . GLN A 1 58 ? -10.344 5.049   6.766  1.00 15.66 ? ? ? ? ? ? 58  GLN A CG   1 
+ATOM   549  C CD   . GLN A 1 58 ? -9.510  5.977   5.891  1.00 16.91 ? ? ? ? ? ? 58  GLN A CD   1 
+ATOM   550  O OE1  . GLN A 1 58 ? -9.023  5.669   4.822  1.00 22.25 ? ? ? ? ? ? 58  GLN A OE1  1 
+ATOM   551  N NE2  . GLN A 1 58 ? -9.320  7.175   6.380  1.00 13.90 ? ? ? ? ? ? 58  GLN A NE2  1 
+ATOM   552  H H    . GLN A 1 58 ? -10.980 1.249   5.365  1.00 15.00 ? ? ? ? ? ? 58  GLN A H    1 
+ATOM   553  H HE21 . GLN A 1 58 ? -8.751  7.678   5.735  1.00 15.00 ? ? ? ? ? ? 58  GLN A HE21 1 
+ATOM   554  H HE22 . GLN A 1 58 ? -9.668  7.526   7.238  1.00 15.00 ? ? ? ? ? ? 58  GLN A HE22 1 
+ATOM   555  N N    . TYR A 1 59 ? -12.765 3.179   8.860  1.00 4.58  ? ? ? ? ? ? 59  TYR A N    1 
+ATOM   556  C CA   . TYR A 1 59 ? -13.942 3.885   9.422  1.00 5.07  ? ? ? ? ? ? 59  TYR A CA   1 
+ATOM   557  C C    . TYR A 1 59 ? -13.682 5.245   10.081 1.00 7.84  ? ? ? ? ? ? 59  TYR A C    1 
+ATOM   558  O O    . TYR A 1 59 ? -12.843 5.379   10.961 1.00 10.41 ? ? ? ? ? ? 59  TYR A O    1 
+ATOM   559  C CB   . TYR A 1 59 ? -14.720 3.072   10.477 1.00 5.28  ? ? ? ? ? ? 59  TYR A CB   1 
+ATOM   560  C CG   . TYR A 1 59 ? -15.178 1.717   9.985  1.00 7.61  ? ? ? ? ? ? 59  TYR A CG   1 
+ATOM   561  C CD1  . TYR A 1 59 ? -16.429 1.595   9.367  1.00 7.43  ? ? ? ? ? ? 59  TYR A CD1  1 
+ATOM   562  C CD2  . TYR A 1 59 ? -14.333 0.601   10.167 1.00 15.35 ? ? ? ? ? ? 59  TYR A CD2  1 
+ATOM   563  C CE1  . TYR A 1 59 ? -16.870 0.332   8.951  1.00 10.12 ? ? ? ? ? ? 59  TYR A CE1  1 
+ATOM   564  C CE2  . TYR A 1 59 ? -14.755 -0.666  9.736  1.00 16.82 ? ? ? ? ? ? 59  TYR A CE2  1 
+ATOM   565  C CZ   . TYR A 1 59 ? -16.046 -0.793  9.181  1.00 16.20 ? ? ? ? ? ? 59  TYR A CZ   1 
+ATOM   566  O OH   . TYR A 1 59 ? -16.537 -2.052  8.909  1.00 15.62 ? ? ? ? ? ? 59  TYR A OH   1 
+ATOM   567  H H    . TYR A 1 59 ? -12.060 2.784   9.452  1.00 15.00 ? ? ? ? ? ? 59  TYR A H    1 
+ATOM   568  H HH   . TYR A 1 59 ? -17.463 -1.979  8.709  1.00 15.00 ? ? ? ? ? ? 59  TYR A HH   1 
+ATOM   569  N N    . ASP A 1 60 ? -14.420 6.280   9.634  1.00 8.33  ? ? ? ? ? ? 60  ASP A N    1 
+ATOM   570  C CA   . ASP A 1 60 ? -14.201 7.632   10.191 1.00 8.94  ? ? ? ? ? ? 60  ASP A CA   1 
+ATOM   571  C C    . ASP A 1 60 ? -15.146 8.076   11.297 1.00 12.12 ? ? ? ? ? ? 60  ASP A C    1 
+ATOM   572  O O    . ASP A 1 60 ? -16.218 7.526   11.443 1.00 12.98 ? ? ? ? ? ? 60  ASP A O    1 
+ATOM   573  C CB   . ASP A 1 60 ? -14.214 8.715   9.106  1.00 7.49  ? ? ? ? ? ? 60  ASP A CB   1 
+ATOM   574  C CG   . ASP A 1 60 ? -13.268 8.367   7.959  1.00 11.05 ? ? ? ? ? ? 60  ASP A CG   1 
+ATOM   575  O OD1  . ASP A 1 60 ? -12.124 7.999   8.231  1.00 19.89 ? ? ? ? ? ? 60  ASP A OD1  1 
+ATOM   576  O OD2  . ASP A 1 60 ? -13.668 8.458   6.796  1.00 11.72 ? ? ? ? ? ? 60  ASP A OD2  1 
+ATOM   577  H H    . ASP A 1 60 ? -15.187 6.059   9.035  1.00 15.00 ? ? ? ? ? ? 60  ASP A H    1 
+ATOM   578  N N    . GLN A 1 61 ? -14.742 9.086   12.089 1.00 13.98 ? ? ? ? ? ? 61  GLN A N    1 
+ATOM   579  C CA   . GLN A 1 61 ? -15.664 9.514   13.179 1.00 16.08 ? ? ? ? ? ? 61  GLN A CA   1 
+ATOM   580  C C    . GLN A 1 61 ? -16.363 8.514   14.188 1.00 14.69 ? ? ? ? ? ? 61  GLN A C    1 
+ATOM   581  O O    . GLN A 1 61 ? -17.532 8.604   14.552 1.00 13.55 ? ? ? ? ? ? 61  GLN A O    1 
+ATOM   582  C CB   . GLN A 1 61 ? -16.653 10.548  12.637 1.00 19.49 ? ? ? ? ? ? 61  GLN A CB   1 
+ATOM   583  C CG   . GLN A 1 61 ? -16.031 11.796  11.980 1.00 30.71 ? ? ? ? ? ? 61  GLN A CG   1 
+ATOM   584  C CD   . GLN A 1 61 ? -15.203 12.627  12.959 1.00 36.70 ? ? ? ? ? ? 61  GLN A CD   1 
+ATOM   585  O OE1  . GLN A 1 61 ? -15.341 12.589  14.170 1.00 40.08 ? ? ? ? ? ? 61  GLN A OE1  1 
+ATOM   586  N NE2  . GLN A 1 61 ? -14.260 13.384  12.397 1.00 36.53 ? ? ? ? ? ? 61  GLN A NE2  1 
+ATOM   587  H H    . GLN A 1 61 ? -13.853 9.505   11.941 1.00 15.00 ? ? ? ? ? ? 61  GLN A H    1 
+ATOM   588  H HE21 . GLN A 1 61 ? -13.744 13.870  13.098 1.00 15.00 ? ? ? ? ? ? 61  GLN A HE21 1 
+ATOM   589  H HE22 . GLN A 1 61 ? -14.115 13.472  11.420 1.00 15.00 ? ? ? ? ? ? 61  GLN A HE22 1 
+ATOM   590  N N    . ILE A 1 62 ? -15.544 7.560   14.664 1.00 10.58 ? ? ? ? ? ? 62  ILE A N    1 
+ATOM   591  C CA   . ILE A 1 62 ? -15.963 6.587   15.673 1.00 8.91  ? ? ? ? ? ? 62  ILE A CA   1 
+ATOM   592  C C    . ILE A 1 62 ? -15.545 6.958   17.114 1.00 12.94 ? ? ? ? ? ? 62  ILE A C    1 
+ATOM   593  O O    . ILE A 1 62 ? -14.431 7.393   17.403 1.00 10.33 ? ? ? ? ? ? 62  ILE A O    1 
+ATOM   594  C CB   . ILE A 1 62 ? -15.376 5.225   15.295 1.00 4.78  ? ? ? ? ? ? 62  ILE A CB   1 
+ATOM   595  C CG1  . ILE A 1 62 ? -15.670 4.782   13.852 1.00 5.50  ? ? ? ? ? ? 62  ILE A CG1  1 
+ATOM   596  C CG2  . ILE A 1 62 ? -15.760 4.140   16.303 1.00 2.00  ? ? ? ? ? ? 62  ILE A CG2  1 
+ATOM   597  C CD1  . ILE A 1 62 ? -17.080 4.296   13.470 1.00 6.02  ? ? ? ? ? ? 62  ILE A CD1  1 
+ATOM   598  H H    . ILE A 1 62 ? -14.604 7.557   14.327 1.00 15.00 ? ? ? ? ? ? 62  ILE A H    1 
+ATOM   599  N N    . PRO A 1 63 ? -16.523 6.806   18.041 1.00 14.35 ? ? ? ? ? ? 63  PRO A N    1 
+ATOM   600  C CA   . PRO A 1 63 ? -16.248 7.063   19.462 1.00 11.42 ? ? ? ? ? ? 63  PRO A CA   1 
+ATOM   601  C C    . PRO A 1 63 ? -15.550 5.916   20.180 1.00 13.82 ? ? ? ? ? ? 63  PRO A C    1 
+ATOM   602  O O    . PRO A 1 63 ? -16.004 4.771   20.218 1.00 13.36 ? ? ? ? ? ? 63  PRO A O    1 
+ATOM   603  C CB   . PRO A 1 63 ? -17.636 7.378   20.025 1.00 7.57  ? ? ? ? ? ? 63  PRO A CB   1 
+ATOM   604  C CG   . PRO A 1 63 ? -18.554 7.567   18.809 1.00 9.23  ? ? ? ? ? ? 63  PRO A CG   1 
+ATOM   605  C CD   . PRO A 1 63 ? -17.942 6.610   17.786 1.00 14.61 ? ? ? ? ? ? 63  PRO A CD   1 
+ATOM   606  N N    . VAL A 1 64 ? -14.379 6.277   20.750 1.00 12.69 ? ? ? ? ? ? 64  VAL A N    1 
+ATOM   607  C CA   . VAL A 1 64 ? -13.736 5.312   21.632 1.00 9.70  ? ? ? ? ? ? 64  VAL A CA   1 
+ATOM   608  C C    . VAL A 1 64 ? -13.381 5.801   23.031 1.00 8.20  ? ? ? ? ? ? 64  VAL A C    1 
+ATOM   609  O O    . VAL A 1 64 ? -13.052 6.949   23.305 1.00 8.01  ? ? ? ? ? ? 64  VAL A O    1 
+ATOM   610  C CB   . VAL A 1 64 ? -12.654 4.392   20.936 1.00 9.79  ? ? ? ? ? ? 64  VAL A CB   1 
+ATOM   611  C CG1  . VAL A 1 64 ? -12.700 4.364   19.396 1.00 2.00  ? ? ? ? ? ? 64  VAL A CG1  1 
+ATOM   612  C CG2  . VAL A 1 64 ? -11.241 4.495   21.474 1.00 12.10 ? ? ? ? ? ? 64  VAL A CG2  1 
+ATOM   613  H H    . VAL A 1 64 ? -14.000 7.170   20.528 1.00 15.00 ? ? ? ? ? ? 64  VAL A H    1 
+ATOM   614  N N    . GLU A 1 65 ? -13.505 4.868   23.955 1.00 7.36  ? ? ? ? ? ? 65  GLU A N    1 
+ATOM   615  C CA   . GLU A 1 65 ? -12.972 5.193   25.262 1.00 8.29  ? ? ? ? ? ? 65  GLU A CA   1 
+ATOM   616  C C    . GLU A 1 65 ? -11.712 4.464   25.650 1.00 8.72  ? ? ? ? ? ? 65  GLU A C    1 
+ATOM   617  O O    . GLU A 1 65 ? -11.632 3.239   25.692 1.00 7.20  ? ? ? ? ? ? 65  GLU A O    1 
+ATOM   618  C CB   . GLU A 1 65 ? -14.009 4.958   26.331 1.00 16.21 ? ? ? ? ? ? 65  GLU A CB   1 
+ATOM   619  C CG   . GLU A 1 65 ? -15.173 5.917   26.227 1.00 28.95 ? ? ? ? ? ? 65  GLU A CG   1 
+ATOM   620  C CD   . GLU A 1 65 ? -16.036 5.762   27.457 1.00 42.00 ? ? ? ? ? ? 65  GLU A CD   1 
+ATOM   621  O OE1  . GLU A 1 65 ? -15.655 6.281   28.515 1.00 41.15 ? ? ? ? ? ? 65  GLU A OE1  1 
+ATOM   622  O OE2  . GLU A 1 65 ? -17.086 5.118   27.336 1.00 47.92 ? ? ? ? ? ? 65  GLU A OE2  1 
+ATOM   623  H H    . GLU A 1 65 ? -13.913 3.986   23.705 1.00 15.00 ? ? ? ? ? ? 65  GLU A H    1 
+ATOM   624  N N    . ILE A 1 66 ? -10.718 5.287   25.964 1.00 12.31 ? ? ? ? ? ? 66  ILE A N    1 
+ATOM   625  C CA   . ILE A 1 66 ? -9.424  4.746   26.428 1.00 15.55 ? ? ? ? ? ? 66  ILE A CA   1 
+ATOM   626  C C    . ILE A 1 66 ? -9.134  5.185   27.859 1.00 17.26 ? ? ? ? ? ? 66  ILE A C    1 
+ATOM   627  O O    . ILE A 1 66 ? -8.955  6.366   28.160 1.00 14.67 ? ? ? ? ? ? 66  ILE A O    1 
+ATOM   628  C CB   . ILE A 1 66 ? -8.240  5.161   25.497 1.00 14.67 ? ? ? ? ? ? 66  ILE A CB   1 
+ATOM   629  C CG1  . ILE A 1 66 ? -8.601  5.198   24.012 1.00 14.16 ? ? ? ? ? ? 66  ILE A CG1  1 
+ATOM   630  C CG2  . ILE A 1 66 ? -7.004  4.253   25.635 1.00 12.13 ? ? ? ? ? ? 66  ILE A CG2  1 
+ATOM   631  C CD1  . ILE A 1 66 ? -7.499  5.896   23.204 1.00 12.50 ? ? ? ? ? ? 66  ILE A CD1  1 
+ATOM   632  H H    . ILE A 1 66 ? -10.882 6.267   25.831 1.00 15.00 ? ? ? ? ? ? 66  ILE A H    1 
+ATOM   633  N N    . CYS A 1 67 ? -9.142  4.196   28.776 1.00 20.80 ? ? ? ? ? ? 67  CYS A N    1 
+ATOM   634  C CA   . CYS A 1 67 ? -8.903  4.595   30.199 1.00 24.96 ? ? ? ? ? ? 67  CYS A CA   1 
+ATOM   635  C C    . CYS A 1 67 ? -9.762  5.707   30.862 1.00 25.05 ? ? ? ? ? ? 67  CYS A C    1 
+ATOM   636  O O    . CYS A 1 67 ? -9.280  6.561   31.606 1.00 25.64 ? ? ? ? ? ? 67  CYS A O    1 
+ATOM   637  C CB   . CYS A 1 67 ? -7.455  5.015   30.442 1.00 24.85 ? ? ? ? ? ? 67  CYS A CB   1 
+ATOM   638  S SG   . CYS A 1 67 ? -6.469  3.587   30.789 1.00 34.14 ? ? ? ? ? ? 67  CYS A SG   1 
+ATOM   639  H H    . CYS A 1 67 ? -9.210  3.247   28.455 1.00 15.00 ? ? ? ? ? ? 67  CYS A H    1 
+ATOM   640  N N    . GLY A 1 68 ? -11.058 5.710   30.508 1.00 22.38 ? ? ? ? ? ? 68  GLY A N    1 
+ATOM   641  C CA   . GLY A 1 68 ? -11.856 6.851   30.987 1.00 23.78 ? ? ? ? ? ? 68  GLY A CA   1 
+ATOM   642  C C    . GLY A 1 68 ? -11.771 8.182   30.210 1.00 25.98 ? ? ? ? ? ? 68  GLY A C    1 
+ATOM   643  O O    . GLY A 1 68 ? -12.465 9.153   30.491 1.00 30.44 ? ? ? ? ? ? 68  GLY A O    1 
+ATOM   644  H H    . GLY A 1 68 ? -11.411 5.002   29.905 1.00 15.00 ? ? ? ? ? ? 68  GLY A H    1 
+ATOM   645  N N    . HIS A 1 69 ? -10.906 8.176   29.182 1.00 22.38 ? ? ? ? ? ? 69  HIS A N    1 
+ATOM   646  C CA   . HIS A 1 69 ? -10.885 9.341   28.308 1.00 19.25 ? ? ? ? ? ? 69  HIS A CA   1 
+ATOM   647  C C    . HIS A 1 69 ? -11.555 9.024   27.002 1.00 19.72 ? ? ? ? ? ? 69  HIS A C    1 
+ATOM   648  O O    . HIS A 1 69 ? -11.320 7.998   26.375 1.00 21.73 ? ? ? ? ? ? 69  HIS A O    1 
+ATOM   649  C CB   . HIS A 1 69 ? -9.464  9.853   28.056 1.00 20.58 ? ? ? ? ? ? 69  HIS A CB   1 
+ATOM   650  C CG   . HIS A 1 69 ? -8.777  10.135  29.370 1.00 24.61 ? ? ? ? ? ? 69  HIS A CG   1 
+ATOM   651  N ND1  . HIS A 1 69 ? -8.210  9.190   30.156 1.00 27.85 ? ? ? ? ? ? 69  HIS A ND1  1 
+ATOM   652  C CD2  . HIS A 1 69 ? -8.662  11.363  30.018 1.00 25.43 ? ? ? ? ? ? 69  HIS A CD2  1 
+ATOM   653  C CE1  . HIS A 1 69 ? -7.748  9.797   31.284 1.00 24.14 ? ? ? ? ? ? 69  HIS A CE1  1 
+ATOM   654  N NE2  . HIS A 1 69 ? -8.034  11.130  31.196 1.00 22.87 ? ? ? ? ? ? 69  HIS A NE2  1 
+ATOM   655  H H    . HIS A 1 69 ? -10.316 7.394   29.003 1.00 15.00 ? ? ? ? ? ? 69  HIS A H    1 
+ATOM   656  H HD1  . HIS A 1 69 ? -8.149  8.233   29.977 1.00 15.00 ? ? ? ? ? ? 69  HIS A HD1  1 
+ATOM   657  N N    . LYS A 1 70 ? -12.450 9.933   26.649 1.00 19.65 ? ? ? ? ? ? 70  LYS A N    1 
+ATOM   658  C CA   . LYS A 1 70 ? -13.221 9.826   25.406 1.00 17.22 ? ? ? ? ? ? 70  LYS A CA   1 
+ATOM   659  C C    . LYS A 1 70 ? -12.507 10.406  24.163 1.00 15.83 ? ? ? ? ? ? 70  LYS A C    1 
+ATOM   660  O O    . LYS A 1 70 ? -11.947 11.489  24.204 1.00 15.38 ? ? ? ? ? ? 70  LYS A O    1 
+ATOM   661  C CB   . LYS A 1 70 ? -14.508 10.605  25.650 1.00 20.19 ? ? ? ? ? ? 70  LYS A CB   1 
+ATOM   662  C CG   . LYS A 1 70 ? -15.789 9.845   25.956 1.00 30.72 ? ? ? ? ? ? 70  LYS A CG   1 
+ATOM   663  C CD   . LYS A 1 70 ? -16.197 9.005   24.735 1.00 39.08 ? ? ? ? ? ? 70  LYS A CD   1 
+ATOM   664  C CE   . LYS A 1 70 ? -16.223 9.752   23.395 1.00 39.55 ? ? ? ? ? ? 70  LYS A CE   1 
+ATOM   665  N NZ   . LYS A 1 70 ? -15.774 8.786   22.393 1.00 38.04 ? ? ? ? ? ? 70  LYS A NZ   1 
+ATOM   666  H H    . LYS A 1 70 ? -12.475 10.764  27.198 1.00 15.00 ? ? ? ? ? ? 70  LYS A H    1 
+ATOM   667  H HZ1  . LYS A 1 70 ? -14.814 8.468   22.636 1.00 15.00 ? ? ? ? ? ? 70  LYS A HZ1  1 
+ATOM   668  H HZ2  . LYS A 1 70 ? -16.418 7.970   22.384 1.00 15.00 ? ? ? ? ? ? 70  LYS A HZ2  1 
+ATOM   669  H HZ3  . LYS A 1 70 ? -15.765 9.237   21.456 1.00 15.00 ? ? ? ? ? ? 70  LYS A HZ3  1 
+ATOM   670  N N    . ALA A 1 71 ? -12.581 9.669   23.053 1.00 14.11 ? ? ? ? ? ? 71  ALA A N    1 
+ATOM   671  C CA   . ALA A 1 71 ? -12.049 10.164  21.785 1.00 9.65  ? ? ? ? ? ? 71  ALA A CA   1 
+ATOM   672  C C    . ALA A 1 71 ? -12.950 9.871   20.542 1.00 14.05 ? ? ? ? ? ? 71  ALA A C    1 
+ATOM   673  O O    . ALA A 1 71 ? -13.774 8.960   20.525 1.00 17.33 ? ? ? ? ? ? 71  ALA A O    1 
+ATOM   674  C CB   . ALA A 1 71 ? -10.691 9.503   21.588 1.00 13.01 ? ? ? ? ? ? 71  ALA A CB   1 
+ATOM   675  H H    . ALA A 1 71 ? -12.986 8.761   23.141 1.00 15.00 ? ? ? ? ? ? 71  ALA A H    1 
+ATOM   676  N N    . ILE A 1 72 ? -12.793 10.673  19.468 1.00 12.13 ? ? ? ? ? ? 72  ILE A N    1 
+ATOM   677  C CA   . ILE A 1 72 ? -13.614 10.476  18.259 1.00 7.59  ? ? ? ? ? ? 72  ILE A CA   1 
+ATOM   678  C C    . ILE A 1 72 ? -12.785 10.549  16.968 1.00 7.29  ? ? ? ? ? ? 72  ILE A C    1 
+ATOM   679  O O    . ILE A 1 72 ? -12.084 11.503  16.658 1.00 7.41  ? ? ? ? ? ? 72  ILE A O    1 
+ATOM   680  C CB   . ILE A 1 72 ? -14.848 11.451  18.212 1.00 7.82  ? ? ? ? ? ? 72  ILE A CB   1 
+ATOM   681  C CG1  . ILE A 1 72 ? -15.644 11.511  19.533 1.00 6.92  ? ? ? ? ? ? 72  ILE A CG1  1 
+ATOM   682  C CG2  . ILE A 1 72 ? -15.821 11.024  17.111 1.00 2.99  ? ? ? ? ? ? 72  ILE A CG2  1 
+ATOM   683  C CD1  . ILE A 1 72 ? -16.810 12.505  19.598 1.00 7.31  ? ? ? ? ? ? 72  ILE A CD1  1 
+ATOM   684  H H    . ILE A 1 72 ? -12.094 11.391  19.558 1.00 15.00 ? ? ? ? ? ? 72  ILE A H    1 
+ATOM   685  N N    . GLY A 1 73 ? -12.812 9.459   16.216 1.00 6.85  ? ? ? ? ? ? 73  GLY A N    1 
+ATOM   686  C CA   . GLY A 1 73 ? -11.802 9.477   15.165 1.00 3.66  ? ? ? ? ? ? 73  GLY A CA   1 
+ATOM   687  C C    . GLY A 1 73 ? -11.808 8.290   14.226 1.00 5.70  ? ? ? ? ? ? 73  GLY A C    1 
+ATOM   688  O O    . GLY A 1 73 ? -12.670 7.431   14.296 1.00 5.13  ? ? ? ? ? ? 73  GLY A O    1 
+ATOM   689  H H    . GLY A 1 73 ? -13.337 8.653   16.494 1.00 15.00 ? ? ? ? ? ? 73  GLY A H    1 
+ATOM   690  N N    . THR A 1 74 ? -10.814 8.304   13.326 1.00 4.83  ? ? ? ? ? ? 74  THR A N    1 
+ATOM   691  C CA   . THR A 1 74 ? -10.557 7.175   12.406 1.00 6.42  ? ? ? ? ? ? 74  THR A CA   1 
+ATOM   692  C C    . THR A 1 74 ? -9.927  5.876   12.993 1.00 8.54  ? ? ? ? ? ? 74  THR A C    1 
+ATOM   693  O O    . THR A 1 74 ? -8.938  5.859   13.741 1.00 11.09 ? ? ? ? ? ? 74  THR A O    1 
+ATOM   694  C CB   . THR A 1 74 ? -9.720  7.753   11.231 1.00 9.90  ? ? ? ? ? ? 74  THR A CB   1 
+ATOM   695  O OG1  . THR A 1 74 ? -10.423 8.883   10.688 1.00 6.69  ? ? ? ? ? ? 74  THR A OG1  1 
+ATOM   696  C CG2  . THR A 1 74 ? -9.271  6.796   10.104 1.00 9.55  ? ? ? ? ? ? 74  THR A CG2  1 
+ATOM   697  H H    . THR A 1 74 ? -10.187 9.084   13.351 1.00 15.00 ? ? ? ? ? ? 74  THR A H    1 
+ATOM   698  H HG1  . THR A 1 74 ? -11.146 8.537   10.185 1.00 15.00 ? ? ? ? ? ? 74  THR A HG1  1 
+ATOM   699  N N    . VAL A 1 75 ? -10.581 4.751   12.619 1.00 7.45  ? ? ? ? ? ? 75  VAL A N    1 
+ATOM   700  C CA   . VAL A 1 75 ? -10.064 3.424   12.999 1.00 3.64  ? ? ? ? ? ? 75  VAL A CA   1 
+ATOM   701  C C    . VAL A 1 75 ? -10.002 2.529   11.798 1.00 5.50  ? ? ? ? ? ? 75  VAL A C    1 
+ATOM   702  O O    . VAL A 1 75 ? -10.908 2.484   10.966 1.00 6.60  ? ? ? ? ? ? 75  VAL A O    1 
+ATOM   703  C CB   . VAL A 1 75 ? -10.751 2.669   14.181 1.00 2.00  ? ? ? ? ? ? 75  VAL A CB   1 
+ATOM   704  C CG1  . VAL A 1 75 ? -10.913 3.535   15.429 1.00 2.24  ? ? ? ? ? ? 75  VAL A CG1  1 
+ATOM   705  C CG2  . VAL A 1 75 ? -12.074 2.028   13.818 1.00 2.67  ? ? ? ? ? ? 75  VAL A CG2  1 
+ATOM   706  H H    . VAL A 1 75 ? -11.433 4.856   12.105 1.00 15.00 ? ? ? ? ? ? 75  VAL A H    1 
+ATOM   707  N N    . LEU A 1 76 ? -8.827  1.882   11.712 1.00 7.70  ? ? ? ? ? ? 76  LEU A N    1 
+ATOM   708  C CA   . LEU A 1 76 ? -8.560  0.993   10.582 1.00 9.14  ? ? ? ? ? ? 76  LEU A CA   1 
+ATOM   709  C C    . LEU A 1 76 ? -8.758  -0.411  11.091 1.00 8.24  ? ? ? ? ? ? 76  LEU A C    1 
+ATOM   710  O O    . LEU A 1 76 ? -8.180  -0.689  12.133 1.00 8.98  ? ? ? ? ? ? 76  LEU A O    1 
+ATOM   711  C CB   . LEU A 1 76 ? -7.096  1.080   10.170 1.00 10.74 ? ? ? ? ? ? 76  LEU A CB   1 
+ATOM   712  C CG   . LEU A 1 76 ? -6.554  2.116   9.182  1.00 10.68 ? ? ? ? ? ? 76  LEU A CG   1 
+ATOM   713  C CD1  . LEU A 1 76 ? -7.371  3.382   9.044  1.00 7.60  ? ? ? ? ? ? 76  LEU A CD1  1 
+ATOM   714  C CD2  . LEU A 1 76 ? -5.065  2.380   9.472  1.00 4.59  ? ? ? ? ? ? 76  LEU A CD2  1 
+ATOM   715  H H    . LEU A 1 76 ? -8.164  1.978   12.458 1.00 15.00 ? ? ? ? ? ? 76  LEU A H    1 
+ATOM   716  N N    . VAL A 1 77 ? -9.556  -1.241  10.379 1.00 5.51  ? ? ? ? ? ? 77  VAL A N    1 
+ATOM   717  C CA   . VAL A 1 77 ? -9.612  -2.615  10.873 1.00 7.56  ? ? ? ? ? ? 77  VAL A CA   1 
+ATOM   718  C C    . VAL A 1 77 ? -9.067  -3.627  9.884  1.00 11.19 ? ? ? ? ? ? 77  VAL A C    1 
+ATOM   719  O O    . VAL A 1 77 ? -9.292  -3.527  8.684  1.00 15.24 ? ? ? ? ? ? 77  VAL A O    1 
+ATOM   720  C CB   . VAL A 1 77 ? -10.965 -3.018  11.575 1.00 10.81 ? ? ? ? ? ? 77  VAL A CB   1 
+ATOM   721  C CG1  . VAL A 1 77 ? -11.992 -1.869  11.789 1.00 6.89  ? ? ? ? ? ? 77  VAL A CG1  1 
+ATOM   722  C CG2  . VAL A 1 77 ? -11.605 -4.314  11.072 1.00 6.45  ? ? ? ? ? ? 77  VAL A CG2  1 
+ATOM   723  H H    . VAL A 1 77 ? -10.102 -0.873  9.624  1.00 15.00 ? ? ? ? ? ? 77  VAL A H    1 
+ATOM   724  N N    . GLY A 1 78 ? -8.247  -4.550  10.439 1.00 14.31 ? ? ? ? ? ? 78  GLY A N    1 
+ATOM   725  C CA   . GLY A 1 78 ? -7.421  -5.459  9.606  1.00 11.38 ? ? ? ? ? ? 78  GLY A CA   1 
+ATOM   726  C C    . GLY A 1 78 ? -6.549  -6.491  10.338 1.00 10.04 ? ? ? ? ? ? 78  GLY A C    1 
+ATOM   727  O O    . GLY A 1 78 ? -6.689  -6.696  11.536 1.00 11.54 ? ? ? ? ? ? 78  GLY A O    1 
+ATOM   728  H H    . GLY A 1 78 ? -8.172  -4.530  11.440 1.00 15.00 ? ? ? ? ? ? 78  GLY A H    1 
+ATOM   729  N N    . PRO A 1 79 ? -5.657  -7.198  9.576  1.00 10.23 ? ? ? ? ? ? 79  PRO A N    1 
+ATOM   730  C CA   . PRO A 1 79 ? -4.843  -8.307  10.160 1.00 8.21  ? ? ? ? ? ? 79  PRO A CA   1 
+ATOM   731  C C    . PRO A 1 79 ? -3.582  -7.953  10.985 1.00 13.23 ? ? ? ? ? ? 79  PRO A C    1 
+ATOM   732  O O    . PRO A 1 79 ? -2.449  -8.222  10.618 1.00 21.44 ? ? ? ? ? ? 79  PRO A O    1 
+ATOM   733  C CB   . PRO A 1 79 ? -4.516  -9.134  8.905  1.00 4.37  ? ? ? ? ? ? 79  PRO A CB   1 
+ATOM   734  C CG   . PRO A 1 79 ? -4.472  -8.118  7.757  1.00 2.00  ? ? ? ? ? ? 79  PRO A CG   1 
+ATOM   735  C CD   . PRO A 1 79 ? -5.536  -7.089  8.115  1.00 3.01  ? ? ? ? ? ? 79  PRO A CD   1 
+ATOM   736  N N    . THR A 1 80 ? -3.793  -7.352  12.147 1.00 16.55 ? ? ? ? ? ? 80  THR A N    1 
+ATOM   737  C CA   . THR A 1 80 ? -2.668  -6.967  13.039 1.00 14.33 ? ? ? ? ? ? 80  THR A CA   1 
+ATOM   738  C C    . THR A 1 80 ? -2.414  -7.963  14.181 1.00 14.07 ? ? ? ? ? ? 80  THR A C    1 
+ATOM   739  O O    . THR A 1 80 ? -3.361  -8.591  14.627 1.00 14.05 ? ? ? ? ? ? 80  THR A O    1 
+ATOM   740  C CB   . THR A 1 80 ? -2.984  -5.585  13.630 1.00 10.44 ? ? ? ? ? ? 80  THR A CB   1 
+ATOM   741  O OG1  . THR A 1 80 ? -2.027  -5.241  14.620 1.00 12.88 ? ? ? ? ? ? 80  THR A OG1  1 
+ATOM   742  C CG2  . THR A 1 80 ? -4.388  -5.503  14.223 1.00 4.82  ? ? ? ? ? ? 80  THR A CG2  1 
+ATOM   743  H H    . THR A 1 80 ? -4.756  -7.257  12.405 1.00 15.00 ? ? ? ? ? ? 80  THR A H    1 
+ATOM   744  H HG1  . THR A 1 80 ? -2.528  -4.947  15.384 1.00 15.00 ? ? ? ? ? ? 80  THR A HG1  1 
+ATOM   745  N N    . PRO A 1 81 ? -1.144  -8.155  14.681 1.00 14.95 ? ? ? ? ? ? 81  PRO A N    1 
+ATOM   746  C CA   . PRO A 1 81 ? -0.988  -9.139  15.784 1.00 12.96 ? ? ? ? ? ? 81  PRO A CA   1 
+ATOM   747  C C    . PRO A 1 81 ? -1.790  -8.850  17.053 1.00 12.83 ? ? ? ? ? ? 81  PRO A C    1 
+ATOM   748  O O    . PRO A 1 81 ? -2.404  -9.713  17.644 1.00 16.23 ? ? ? ? ? ? 81  PRO A O    1 
+ATOM   749  C CB   . PRO A 1 81 ? 0.521   -9.191  16.065 1.00 7.77  ? ? ? ? ? ? 81  PRO A CB   1 
+ATOM   750  C CG   . PRO A 1 81 ? 1.178   -8.551  14.848 1.00 7.13  ? ? ? ? ? ? 81  PRO A CG   1 
+ATOM   751  C CD   . PRO A 1 81 ? 0.139   -7.587  14.270 1.00 10.90 ? ? ? ? ? ? 81  PRO A CD   1 
+ATOM   752  N N    . VAL A 1 82 ? -1.736  -7.570  17.453 1.00 15.40 ? ? ? ? ? ? 82  VAL A N    1 
+ATOM   753  C CA   . VAL A 1 82 ? -2.440  -7.017  18.624 1.00 11.41 ? ? ? ? ? ? 82  VAL A CA   1 
+ATOM   754  C C    . VAL A 1 82 ? -3.373  -5.845  18.241 1.00 10.53 ? ? ? ? ? ? 82  VAL A C    1 
+ATOM   755  O O    . VAL A 1 82 ? -3.254  -5.294  17.142 1.00 9.57  ? ? ? ? ? ? 82  VAL A O    1 
+ATOM   756  C CB   . VAL A 1 82 ? -1.397  -6.519  19.651 1.00 9.70  ? ? ? ? ? ? 82  VAL A CB   1 
+ATOM   757  C CG1  . VAL A 1 82 ? -0.766  -7.679  20.370 1.00 5.78  ? ? ? ? ? ? 82  VAL A CG1  1 
+ATOM   758  C CG2  . VAL A 1 82 ? -0.333  -5.607  19.030 1.00 10.61 ? ? ? ? ? ? 82  VAL A CG2  1 
+ATOM   759  H H    . VAL A 1 82 ? -1.252  -6.961  16.826 1.00 15.00 ? ? ? ? ? ? 82  VAL A H    1 
+ATOM   760  N N    . ASN A 1 83 ? -4.242  -5.425  19.203 1.00 5.95  ? ? ? ? ? ? 83  ASN A N    1 
+ATOM   761  C CA   . ASN A 1 83 ? -4.800  -4.081  18.959 1.00 3.62  ? ? ? ? ? ? 83  ASN A CA   1 
+ATOM   762  C C    . ASN A 1 83 ? -3.849  -2.918  19.265 1.00 3.68  ? ? ? ? ? ? 83  ASN A C    1 
+ATOM   763  O O    . ASN A 1 83 ? -3.264  -2.850  20.340 1.00 6.21  ? ? ? ? ? ? 83  ASN A O    1 
+ATOM   764  C CB   . ASN A 1 83 ? -6.103  -3.838  19.728 1.00 8.40  ? ? ? ? ? ? 83  ASN A CB   1 
+ATOM   765  C CG   . ASN A 1 83 ? -7.265  -4.688  19.236 1.00 9.86  ? ? ? ? ? ? 83  ASN A CG   1 
+ATOM   766  O OD1  . ASN A 1 83 ? -7.744  -4.560  18.129 1.00 15.78 ? ? ? ? ? ? 83  ASN A OD1  1 
+ATOM   767  N ND2  . ASN A 1 83 ? -7.765  -5.557  20.102 1.00 6.89  ? ? ? ? ? ? 83  ASN A ND2  1 
+ATOM   768  H H    . ASN A 1 83 ? -4.312  -5.927  20.062 1.00 15.00 ? ? ? ? ? ? 83  ASN A H    1 
+ATOM   769  H HD21 . ASN A 1 83 ? -8.526  -6.068  19.715 1.00 15.00 ? ? ? ? ? ? 83  ASN A HD21 1 
+ATOM   770  H HD22 . ASN A 1 83 ? -7.387  -5.635  21.026 1.00 15.00 ? ? ? ? ? ? 83  ASN A HD22 1 
+ATOM   771  N N    . ILE A 1 84 ? -3.733  -2.018  18.281 1.00 4.44  ? ? ? ? ? ? 84  ILE A N    1 
+ATOM   772  C CA   . ILE A 1 84 ? -2.820  -0.844  18.286 1.00 6.23  ? ? ? ? ? ? 84  ILE A CA   1 
+ATOM   773  C C    . ILE A 1 84 ? -3.530  0.548   18.348 1.00 7.54  ? ? ? ? ? ? 84  ILE A C    1 
+ATOM   774  O O    . ILE A 1 84 ? -4.310  0.914   17.470 1.00 10.49 ? ? ? ? ? ? 84  ILE A O    1 
+ATOM   775  C CB   . ILE A 1 84 ? -1.917  -0.949  17.005 1.00 9.16  ? ? ? ? ? ? 84  ILE A CB   1 
+ATOM   776  C CG1  . ILE A 1 84 ? -0.878  -2.065  17.074 1.00 9.46  ? ? ? ? ? ? 84  ILE A CG1  1 
+ATOM   777  C CG2  . ILE A 1 84 ? -1.171  0.325   16.564 1.00 9.37  ? ? ? ? ? ? 84  ILE A CG2  1 
+ATOM   778  C CD1  . ILE A 1 84 ? -0.214  -2.279  15.708 1.00 12.32 ? ? ? ? ? ? 84  ILE A CD1  1 
+ATOM   779  H H    . ILE A 1 84 ? -4.302  -2.187  17.474 1.00 15.00 ? ? ? ? ? ? 84  ILE A H    1 
+ATOM   780  N N    . ILE A 1 85 ? -3.203  1.329   19.399 1.00 6.08  ? ? ? ? ? ? 85  ILE A N    1 
+ATOM   781  C CA   . ILE A 1 85 ? -3.549  2.761   19.382 1.00 3.83  ? ? ? ? ? ? 85  ILE A CA   1 
+ATOM   782  C C    . ILE A 1 85 ? -2.346  3.642   18.969 1.00 5.48  ? ? ? ? ? ? 85  ILE A C    1 
+ATOM   783  O O    . ILE A 1 85 ? -1.321  3.637   19.652 1.00 4.60  ? ? ? ? ? ? 85  ILE A O    1 
+ATOM   784  C CB   . ILE A 1 85 ? -4.078  3.263   20.743 1.00 3.28  ? ? ? ? ? ? 85  ILE A CB   1 
+ATOM   785  C CG1  . ILE A 1 85 ? -4.993  2.265   21.468 1.00 4.75  ? ? ? ? ? ? 85  ILE A CG1  1 
+ATOM   786  C CG2  . ILE A 1 85 ? -4.764  4.614   20.547 1.00 2.00  ? ? ? ? ? ? 85  ILE A CG2  1 
+ATOM   787  C CD1  . ILE A 1 85 ? -6.373  2.028   20.837 1.00 10.37 ? ? ? ? ? ? 85  ILE A CD1  1 
+ATOM   788  H H    . ILE A 1 85 ? -2.591  0.942   20.095 1.00 15.00 ? ? ? ? ? ? 85  ILE A H    1 
+ATOM   789  N N    . GLY A 1 86 ? -2.519  4.356   17.827 1.00 3.63  ? ? ? ? ? ? 86  GLY A N    1 
+ATOM   790  C CA   . GLY A 1 86 ? -1.444  5.149   17.231 1.00 3.97  ? ? ? ? ? ? 86  GLY A CA   1 
+ATOM   791  C C    . GLY A 1 86 ? -1.513  6.620   17.583 1.00 6.02  ? ? ? ? ? ? 86  GLY A C    1 
+ATOM   792  O O    . GLY A 1 86 ? -2.415  7.044   18.307 1.00 11.53 ? ? ? ? ? ? 86  GLY A O    1 
+ATOM   793  H H    . GLY A 1 86 ? -3.436  4.323   17.425 1.00 15.00 ? ? ? ? ? ? 86  GLY A H    1 
+ATOM   794  N N    . ARG A 1 87 ? -0.582  7.434   17.053 1.00 4.10  ? ? ? ? ? ? 87  ARG A N    1 
+ATOM   795  C CA   . ARG A 1 87 ? -0.654  8.875   17.437 1.00 6.33  ? ? ? ? ? ? 87  ARG A CA   1 
+ATOM   796  C C    . ARG A 1 87 ? -1.987  9.709   17.268 1.00 6.34  ? ? ? ? ? ? 87  ARG A C    1 
+ATOM   797  O O    . ARG A 1 87 ? -2.248  10.670  17.993 1.00 9.00  ? ? ? ? ? ? 87  ARG A O    1 
+ATOM   798  C CB   . ARG A 1 87 ? 0.560   9.612   16.845 1.00 4.55  ? ? ? ? ? ? 87  ARG A CB   1 
+ATOM   799  C CG   . ARG A 1 87 ? 1.904   9.047   17.362 1.00 10.87 ? ? ? ? ? ? 87  ARG A CG   1 
+ATOM   800  C CD   . ARG A 1 87 ? 3.062   9.100   16.353 1.00 5.39  ? ? ? ? ? ? 87  ARG A CD   1 
+ATOM   801  N NE   . ARG A 1 87 ? 3.209   10.479  15.997 1.00 15.34 ? ? ? ? ? ? 87  ARG A NE   1 
+ATOM   802  C CZ   . ARG A 1 87 ? 2.792   10.872  14.795 1.00 18.04 ? ? ? ? ? ? 87  ARG A CZ   1 
+ATOM   803  N NH1  . ARG A 1 87 ? 2.967   10.101  13.735 1.00 15.78 ? ? ? ? ? ? 87  ARG A NH1  1 
+ATOM   804  N NH2  . ARG A 1 87 ? 2.170   12.049  14.692 1.00 19.63 ? ? ? ? ? ? 87  ARG A NH2  1 
+ATOM   805  H H    . ARG A 1 87 ? 0.196   7.014   16.588 1.00 15.00 ? ? ? ? ? ? 87  ARG A H    1 
+ATOM   806  H HE   . ARG A 1 87 ? 3.259   11.156  16.730 1.00 15.00 ? ? ? ? ? ? 87  ARG A HE   1 
+ATOM   807  H HH11 . ARG A 1 87 ? 3.447   9.229   13.827 1.00 15.00 ? ? ? ? ? ? 87  ARG A HH11 1 
+ATOM   808  H HH12 . ARG A 1 87 ? 2.619   10.390  12.845 1.00 15.00 ? ? ? ? ? ? 87  ARG A HH12 1 
+ATOM   809  H HH21 . ARG A 1 87 ? 2.040   12.623  15.501 1.00 15.00 ? ? ? ? ? ? 87  ARG A HH21 1 
+ATOM   810  H HH22 . ARG A 1 87 ? 1.829   12.357  13.805 1.00 15.00 ? ? ? ? ? ? 87  ARG A HH22 1 
+ATOM   811  N N    . ASN A 1 88 ? -2.846  9.320   16.284 1.00 4.71  ? ? ? ? ? ? 88  ASN A N    1 
+ATOM   812  C CA   . ASN A 1 88 ? -4.085  10.064  15.974 1.00 2.94  ? ? ? ? ? ? 88  ASN A CA   1 
+ATOM   813  C C    . ASN A 1 88 ? -5.100  10.221  17.134 1.00 8.33  ? ? ? ? ? ? 88  ASN A C    1 
+ATOM   814  O O    . ASN A 1 88 ? -5.814  11.204  17.328 1.00 10.61 ? ? ? ? ? ? 88  ASN A O    1 
+ATOM   815  C CB   . ASN A 1 88 ? -4.734  9.451   14.714 1.00 2.54  ? ? ? ? ? ? 88  ASN A CB   1 
+ATOM   816  C CG   . ASN A 1 88 ? -5.452  8.096   14.938 1.00 11.53 ? ? ? ? ? ? 88  ASN A CG   1 
+ATOM   817  O OD1  . ASN A 1 88 ? -4.939  7.098   15.437 1.00 2.94  ? ? ? ? ? ? 88  ASN A OD1  1 
+ATOM   818  N ND2  . ASN A 1 88 ? -6.728  8.083   14.558 1.00 12.71 ? ? ? ? ? ? 88  ASN A ND2  1 
+ATOM   819  H H    . ASN A 1 88 ? -2.520  8.580   15.694 1.00 15.00 ? ? ? ? ? ? 88  ASN A H    1 
+ATOM   820  H HD21 . ASN A 1 88 ? -7.219  7.218   14.657 1.00 15.00 ? ? ? ? ? ? 88  ASN A HD21 1 
+ATOM   821  H HD22 . ASN A 1 88 ? -7.217  8.883   14.213 1.00 15.00 ? ? ? ? ? ? 88  ASN A HD22 1 
+ATOM   822  N N    . LEU A 1 89 ? -5.100  9.142   17.928 1.00 9.42  ? ? ? ? ? ? 89  LEU A N    1 
+ATOM   823  C CA   . LEU A 1 89 ? -5.948  9.061   19.121 1.00 8.04  ? ? ? ? ? ? 89  LEU A CA   1 
+ATOM   824  C C    . LEU A 1 89 ? -5.240  9.372   20.426 1.00 5.83  ? ? ? ? ? ? 89  LEU A C    1 
+ATOM   825  O O    . LEU A 1 89 ? -5.720  10.079  21.282 1.00 11.22 ? ? ? ? ? ? 89  LEU A O    1 
+ATOM   826  C CB   . LEU A 1 89 ? -6.576  7.671   19.132 1.00 7.87  ? ? ? ? ? ? 89  LEU A CB   1 
+ATOM   827  C CG   . LEU A 1 89 ? -7.982  7.575   18.565 1.00 9.76  ? ? ? ? ? ? 89  LEU A CG   1 
+ATOM   828  C CD1  . LEU A 1 89 ? -8.269  8.482   17.355 1.00 13.42 ? ? ? ? ? ? 89  LEU A CD1  1 
+ATOM   829  C CD2  . LEU A 1 89 ? -8.334  6.110   18.331 1.00 14.63 ? ? ? ? ? ? 89  LEU A CD2  1 
+ATOM   830  H H    . LEU A 1 89 ? -4.531  8.374   17.626 1.00 15.00 ? ? ? ? ? ? 89  LEU A H    1 
+ATOM   831  N N    . LEU A 1 90 ? -4.014  8.888   20.545 1.00 8.10  ? ? ? ? ? ? 90  LEU A N    1 
+ATOM   832  C CA   . LEU A 1 90 ? -3.122  9.326   21.652 1.00 8.09  ? ? ? ? ? ? 90  LEU A CA   1 
+ATOM   833  C C    . LEU A 1 90 ? -2.996  10.851  21.908 1.00 8.64  ? ? ? ? ? ? 90  LEU A C    1 
+ATOM   834  O O    . LEU A 1 90 ? -2.902  11.395  23.005 1.00 9.47  ? ? ? ? ? ? 90  LEU A O    1 
+ATOM   835  C CB   . LEU A 1 90 ? -1.745  8.802   21.290 1.00 5.97  ? ? ? ? ? ? 90  LEU A CB   1 
+ATOM   836  C CG   . LEU A 1 90 ? -1.170  7.607   22.016 1.00 5.66  ? ? ? ? ? ? 90  LEU A CG   1 
+ATOM   837  C CD1  . LEU A 1 90 ? -2.156  6.570   22.522 1.00 4.83  ? ? ? ? ? ? 90  LEU A CD1  1 
+ATOM   838  C CD2  . LEU A 1 90 ? -0.167  6.990   21.060 1.00 7.12  ? ? ? ? ? ? 90  LEU A CD2  1 
+ATOM   839  H H    . LEU A 1 90 ? -3.704  8.240   19.846 1.00 15.00 ? ? ? ? ? ? 90  LEU A H    1 
+ATOM   840  N N    . THR A 1 91 ? -2.992  11.570  20.795 1.00 9.94  ? ? ? ? ? ? 91  THR A N    1 
+ATOM   841  C CA   . THR A 1 91 ? -3.029  13.029  20.978 1.00 8.71  ? ? ? ? ? ? 91  THR A CA   1 
+ATOM   842  C C    . THR A 1 91 ? -4.303  13.614  21.471 1.00 10.30 ? ? ? ? ? ? 91  THR A C    1 
+ATOM   843  O O    . THR A 1 91 ? -4.259  14.519  22.284 1.00 12.69 ? ? ? ? ? ? 91  THR A O    1 
+ATOM   844  C CB   . THR A 1 91 ? -2.729  13.810  19.729 1.00 10.12 ? ? ? ? ? ? 91  THR A CB   1 
+ATOM   845  O OG1  . THR A 1 91 ? -3.546  13.334  18.654 1.00 9.03  ? ? ? ? ? ? 91  THR A OG1  1 
+ATOM   846  C CG2  . THR A 1 91 ? -1.237  13.795  19.403 1.00 9.48  ? ? ? ? ? ? 91  THR A CG2  1 
+ATOM   847  H H    . THR A 1 91 ? -2.949  11.127  19.899 1.00 15.00 ? ? ? ? ? ? 91  THR A H    1 
+ATOM   848  H HG1  . THR A 1 91 ? -3.051  12.631  18.233 1.00 15.00 ? ? ? ? ? ? 91  THR A HG1  1 
+ATOM   849  N N    . GLN A 1 92 ? -5.435  13.036  21.015 1.00 9.54  ? ? ? ? ? ? 92  GLN A N    1 
+ATOM   850  C CA   . GLN A 1 92 ? -6.739  13.425  21.614 1.00 8.56  ? ? ? ? ? ? 92  GLN A CA   1 
+ATOM   851  C C    . GLN A 1 92 ? -6.888  13.403  23.158 1.00 10.13 ? ? ? ? ? ? 92  GLN A C    1 
+ATOM   852  O O    . GLN A 1 92 ? -7.313  14.362  23.797 1.00 10.19 ? ? ? ? ? ? 92  GLN A O    1 
+ATOM   853  C CB   . GLN A 1 92 ? -7.901  12.683  20.934 1.00 7.14  ? ? ? ? ? ? 92  GLN A CB   1 
+ATOM   854  C CG   . GLN A 1 92 ? -8.079  13.162  19.471 1.00 4.88  ? ? ? ? ? ? 92  GLN A CG   1 
+ATOM   855  C CD   . GLN A 1 92 ? -9.409  12.689  18.959 1.00 4.56  ? ? ? ? ? ? 92  GLN A CD   1 
+ATOM   856  O OE1  . GLN A 1 92 ? -10.324 12.409  19.699 1.00 14.03 ? ? ? ? ? ? 92  GLN A OE1  1 
+ATOM   857  N NE2  . GLN A 1 92 ? -9.555  12.577  17.672 1.00 2.00  ? ? ? ? ? ? 92  GLN A NE2  1 
+ATOM   858  H H    . GLN A 1 92 ? -5.340  12.385  20.263 1.00 15.00 ? ? ? ? ? ? 92  GLN A H    1 
+ATOM   859  H HE21 . GLN A 1 92 ? -10.464 12.281  17.383 1.00 15.00 ? ? ? ? ? ? 92  GLN A HE21 1 
+ATOM   860  H HE22 . GLN A 1 92 ? -8.804  12.777  17.055 1.00 15.00 ? ? ? ? ? ? 92  GLN A HE22 1 
+ATOM   861  N N    . ILE A 1 93 ? -6.453  12.267  23.731 1.00 7.25  ? ? ? ? ? ? 93  ILE A N    1 
+ATOM   862  C CA   . ILE A 1 93 ? -6.483  12.101  25.195 1.00 7.07  ? ? ? ? ? ? 93  ILE A CA   1 
+ATOM   863  C C    . ILE A 1 93 ? -5.335  12.732  26.048 1.00 11.45 ? ? ? ? ? ? 93  ILE A C    1 
+ATOM   864  O O    . ILE A 1 93 ? -5.207  12.556  27.257 1.00 11.98 ? ? ? ? ? ? 93  ILE A O    1 
+ATOM   865  C CB   . ILE A 1 93 ? -6.643  10.599  25.548 1.00 8.30  ? ? ? ? ? ? 93  ILE A CB   1 
+ATOM   866  C CG1  . ILE A 1 93 ? -5.341  9.820   25.286 1.00 5.63  ? ? ? ? ? ? 93  ILE A CG1  1 
+ATOM   867  C CG2  . ILE A 1 93 ? -7.849  9.970   24.810 1.00 6.86  ? ? ? ? ? ? 93  ILE A CG2  1 
+ATOM   868  C CD1  . ILE A 1 93 ? -5.437  8.344   25.642 1.00 6.01  ? ? ? ? ? ? 93  ILE A CD1  1 
+ATOM   869  H H    . ILE A 1 93 ? -6.167  11.548  23.098 1.00 15.00 ? ? ? ? ? ? 93  ILE A H    1 
+ATOM   870  N N    . GLY A 1 94 ? -4.464  13.486  25.366 1.00 10.82 ? ? ? ? ? ? 94  GLY A N    1 
+ATOM   871  C CA   . GLY A 1 94 ? -3.410  14.097  26.190 1.00 12.12 ? ? ? ? ? ? 94  GLY A CA   1 
+ATOM   872  C C    . GLY A 1 94 ? -2.050  13.371  26.432 1.00 15.12 ? ? ? ? ? ? 94  GLY A C    1 
+ATOM   873  O O    . GLY A 1 94 ? -1.236  13.833  27.223 1.00 17.26 ? ? ? ? ? ? 94  GLY A O    1 
+ATOM   874  H H    . GLY A 1 94 ? -4.588  13.678  24.392 1.00 15.00 ? ? ? ? ? ? 94  GLY A H    1 
+ATOM   875  N N    . CYS A 1 95 ? -1.790  12.267  25.687 1.00 14.55 ? ? ? ? ? ? 95  CYS A N    1 
+ATOM   876  C CA   . CYS A 1 95 ? -0.471  11.597  25.822 1.00 10.81 ? ? ? ? ? ? 95  CYS A CA   1 
+ATOM   877  C C    . CYS A 1 95 ? 0.838   12.258  25.319 1.00 11.73 ? ? ? ? ? ? 95  CYS A C    1 
+ATOM   878  O O    . CYS A 1 95 ? 0.949   12.839  24.228 1.00 13.70 ? ? ? ? ? ? 95  CYS A O    1 
+ATOM   879  C CB   . CYS A 1 95 ? -0.614  10.216  25.243 1.00 12.07 ? ? ? ? ? ? 95  CYS A CB   1 
+ATOM   880  S SG   . CYS A 1 95 ? 0.307   8.920   26.088 1.00 18.07 ? ? ? ? ? ? 95  CYS A SG   1 
+ATOM   881  H H    . CYS A 1 95 ? -2.463  12.031  24.988 1.00 15.00 ? ? ? ? ? ? 95  CYS A H    1 
+ATOM   882  N N    . THR A 1 96 ? 1.843   12.131  26.211 1.00 9.92  ? ? ? ? ? ? 96  THR A N    1 
+ATOM   883  C CA   . THR A 1 96 ? 3.255   12.544  26.016 1.00 6.70  ? ? ? ? ? ? 96  THR A CA   1 
+ATOM   884  C C    . THR A 1 96 ? 4.358   11.495  26.430 1.00 11.47 ? ? ? ? ? ? 96  THR A C    1 
+ATOM   885  O O    . THR A 1 96 ? 4.175   10.661  27.303 1.00 11.99 ? ? ? ? ? ? 96  THR A O    1 
+ATOM   886  C CB   . THR A 1 96 ? 3.572   13.884  26.732 1.00 3.18  ? ? ? ? ? ? 96  THR A CB   1 
+ATOM   887  O OG1  . THR A 1 96 ? 3.422   13.782  28.136 1.00 2.00  ? ? ? ? ? ? 96  THR A OG1  1 
+ATOM   888  C CG2  . THR A 1 96 ? 2.735   15.054  26.263 1.00 2.00  ? ? ? ? ? ? 96  THR A CG2  1 
+ATOM   889  H H    . THR A 1 96 ? 1.543   11.752  27.094 1.00 15.00 ? ? ? ? ? ? 96  THR A H    1 
+ATOM   890  H HG1  . THR A 1 96 ? 3.325   14.669  28.470 1.00 15.00 ? ? ? ? ? ? 96  THR A HG1  1 
+ATOM   891  N N    . LEU A 1 97 ? 5.544   11.562  25.769 1.00 13.36 ? ? ? ? ? ? 97  LEU A N    1 
+ATOM   892  C CA   . LEU A 1 97 ? 6.781   10.866  26.209 1.00 11.73 ? ? ? ? ? ? 97  LEU A CA   1 
+ATOM   893  C C    . LEU A 1 97 ? 7.766   11.692  27.122 1.00 12.03 ? ? ? ? ? ? 97  LEU A C    1 
+ATOM   894  O O    . LEU A 1 97 ? 8.091   12.842  26.868 1.00 13.10 ? ? ? ? ? ? 97  LEU A O    1 
+ATOM   895  C CB   . LEU A 1 97 ? 7.510   10.366  24.941 1.00 12.45 ? ? ? ? ? ? 97  LEU A CB   1 
+ATOM   896  C CG   . LEU A 1 97 ? 7.614   8.852   24.580 1.00 12.27 ? ? ? ? ? ? 97  LEU A CG   1 
+ATOM   897  C CD1  . LEU A 1 97 ? 6.313   8.199   24.173 1.00 13.18 ? ? ? ? ? ? 97  LEU A CD1  1 
+ATOM   898  C CD2  . LEU A 1 97 ? 8.468   8.621   23.357 1.00 9.86  ? ? ? ? ? ? 97  LEU A CD2  1 
+ATOM   899  H H    . LEU A 1 97 ? 5.576   12.235  25.027 1.00 15.00 ? ? ? ? ? ? 97  LEU A H    1 
+ATOM   900  N N    . ASN A 1 98 ? 8.241   11.095  28.216 1.00 12.12 ? ? ? ? ? ? 98  ASN A N    1 
+ATOM   901  C CA   . ASN A 1 98 ? 9.072   11.924  29.137 1.00 14.38 ? ? ? ? ? ? 98  ASN A CA   1 
+ATOM   902  C C    . ASN A 1 98 ? 10.351  11.322  29.763 1.00 14.68 ? ? ? ? ? ? 98  ASN A C    1 
+ATOM   903  O O    . ASN A 1 98 ? 10.298  10.201  30.258 1.00 16.20 ? ? ? ? ? ? 98  ASN A O    1 
+ATOM   904  C CB   . ASN A 1 98 ? 8.278   12.403  30.337 1.00 15.85 ? ? ? ? ? ? 98  ASN A CB   1 
+ATOM   905  C CG   . ASN A 1 98 ? 7.192   13.386  29.979 1.00 18.15 ? ? ? ? ? ? 98  ASN A CG   1 
+ATOM   906  O OD1  . ASN A 1 98 ? 7.427   14.537  29.659 1.00 17.39 ? ? ? ? ? ? 98  ASN A OD1  1 
+ATOM   907  N ND2  . ASN A 1 98 ? 5.958   12.904  30.073 1.00 16.74 ? ? ? ? ? ? 98  ASN A ND2  1 
+ATOM   908  H H    . ASN A 1 98 ? 7.900   10.180  28.444 1.00 15.00 ? ? ? ? ? ? 98  ASN A H    1 
+ATOM   909  H HD21 . ASN A 1 98 ? 5.269   13.561  29.783 1.00 15.00 ? ? ? ? ? ? 98  ASN A HD21 1 
+ATOM   910  H HD22 . ASN A 1 98 ? 5.737   11.995  30.424 1.00 15.00 ? ? ? ? ? ? 98  ASN A HD22 1 
+ATOM   911  N N    . PHE A 1 99 ? 11.434  12.148  29.720 1.00 17.67 ? ? ? ? ? ? 99  PHE A N    1 
+ATOM   912  C CA   . PHE A 1 99 ? 12.828  12.065  30.252 1.00 12.46 ? ? ? ? ? ? 99  PHE A CA   1 
+ATOM   913  C C    . PHE A 1 99 ? 13.520  13.457  30.096 1.00 7.09  ? ? ? ? ? ? 99  PHE A C    1 
+ATOM   914  O O    . PHE A 1 99 ? 14.655  13.569  29.636 0.00 8.50  ? ? ? ? ? ? 99  PHE A O    1 
+ATOM   915  C CB   . PHE A 1 99 ? 13.592  10.871  29.623 1.00 7.80  ? ? ? ? ? ? 99  PHE A CB   1 
+ATOM   916  C CG   . PHE A 1 99 ? 13.829  11.100  28.161 1.00 5.94  ? ? ? ? ? ? 99  PHE A CG   1 
+ATOM   917  C CD1  . PHE A 1 99 ? 12.760  11.001  27.249 1.00 12.70 ? ? ? ? ? ? 99  PHE A CD1  1 
+ATOM   918  C CD2  . PHE A 1 99 ? 15.119  11.457  27.715 1.00 10.34 ? ? ? ? ? ? 99  PHE A CD2  1 
+ATOM   919  C CE1  . PHE A 1 99 ? 12.961  11.344  25.896 1.00 13.79 ? ? ? ? ? ? 99  PHE A CE1  1 
+ATOM   920  C CE2  . PHE A 1 99 ? 15.334  11.813  26.366 1.00 13.69 ? ? ? ? ? ? 99  PHE A CE2  1 
+ATOM   921  C CZ   . PHE A 1 99 ? 14.238  11.793  25.477 1.00 16.36 ? ? ? ? ? ? 99  PHE A CZ   1 
+ATOM   922  O OXT  . PHE A 1 99 ? 12.893  14.487  30.349 0.00 8.50  ? ? ? ? ? ? 99  PHE A OXT  1 
+ATOM   923  H H    . PHE A 1 99 ? 11.228  13.069  29.393 1.00 15.00 ? ? ? ? ? ? 99  PHE A H    1 
+ATOM   924  N N    . PRO B 1 1  ? 13.587  15.375  28.006 1.00 37.18 ? ? ? ? ? ? 1   PRO B N    1 
+ATOM   925  C CA   . PRO B 1 1  ? 12.429  15.782  27.190 1.00 32.66 ? ? ? ? ? ? 1   PRO B CA   1 
+ATOM   926  C C    . PRO B 1 1  ? 11.058  15.893  27.827 1.00 30.70 ? ? ? ? ? ? 1   PRO B C    1 
+ATOM   927  O O    . PRO B 1 1  ? 10.652  14.934  28.450 1.00 33.19 ? ? ? ? ? ? 1   PRO B O    1 
+ATOM   928  C CB   . PRO B 1 1  ? 12.884  16.920  26.297 1.00 32.98 ? ? ? ? ? ? 1   PRO B CB   1 
+ATOM   929  C CG   . PRO B 1 1  ? 14.194  16.250  25.886 1.00 37.01 ? ? ? ? ? ? 1   PRO B CG   1 
+ATOM   930  C CD   . PRO B 1 1  ? 14.771  15.729  27.210 1.00 37.71 ? ? ? ? ? ? 1   PRO B CD   1 
+ATOM   931  H H2   . PRO B 1 1  ? 13.592  15.705  29.002 0.00 0.00  ? ? ? ? ? ? 1   PRO B H2   1 
+ATOM   932  H H3   . PRO B 1 1  ? 13.613  14.354  28.265 0.00 0.00  ? ? ? ? ? ? 1   PRO B H3   1 
+ATOM   933  N N    . GLN B 1 2  ? 10.289  16.963  27.520 1.00 25.28 ? ? ? ? ? ? 2   GLN B N    1 
+ATOM   934  C CA   . GLN B 1 2  ? 8.951   16.454  27.183 1.00 22.03 ? ? ? ? ? ? 2   GLN B CA   1 
+ATOM   935  C C    . GLN B 1 2  ? 8.735   16.286  25.690 1.00 18.15 ? ? ? ? ? ? 2   GLN B C    1 
+ATOM   936  O O    . GLN B 1 2  ? 9.066   17.182  24.944 1.00 19.19 ? ? ? ? ? ? 2   GLN B O    1 
+ATOM   937  C CB   . GLN B 1 2  ? 7.858   17.317  27.754 1.00 24.59 ? ? ? ? ? ? 2   GLN B CB   1 
+ATOM   938  C CG   . GLN B 1 2  ? 6.487   16.636  27.780 1.00 21.41 ? ? ? ? ? ? 2   GLN B CG   1 
+ATOM   939  C CD   . GLN B 1 2  ? 5.550   17.497  28.592 1.00 23.66 ? ? ? ? ? ? 2   GLN B CD   1 
+ATOM   940  O OE1  . GLN B 1 2  ? 5.147   17.232  29.715 1.00 17.87 ? ? ? ? ? ? 2   GLN B OE1  1 
+ATOM   941  N NE2  . GLN B 1 2  ? 5.195   18.607  27.947 1.00 25.77 ? ? ? ? ? ? 2   GLN B NE2  1 
+ATOM   942  H H    . GLN B 1 2  ? 10.602  17.852  27.198 1.00 15.00 ? ? ? ? ? ? 2   GLN B H    1 
+ATOM   943  H HE21 . GLN B 1 2  ? 4.611   19.180  28.515 1.00 15.00 ? ? ? ? ? ? 2   GLN B HE21 1 
+ATOM   944  H HE22 . GLN B 1 2  ? 5.499   18.821  27.027 1.00 15.00 ? ? ? ? ? ? 2   GLN B HE22 1 
+ATOM   945  N N    . ILE B 1 3  ? 8.226   15.125  25.284 1.00 14.61 ? ? ? ? ? ? 3   ILE B N    1 
+ATOM   946  C CA   . ILE B 1 3  ? 8.003   14.894  23.853 1.00 14.42 ? ? ? ? ? ? 3   ILE B CA   1 
+ATOM   947  C C    . ILE B 1 3  ? 6.521   14.704  23.440 1.00 14.49 ? ? ? ? ? ? 3   ILE B C    1 
+ATOM   948  O O    . ILE B 1 3  ? 5.843   13.739  23.782 1.00 11.98 ? ? ? ? ? ? 3   ILE B O    1 
+ATOM   949  C CB   . ILE B 1 3  ? 8.908   13.730  23.358 1.00 15.82 ? ? ? ? ? ? 3   ILE B CB   1 
+ATOM   950  C CG1  . ILE B 1 3  ? 10.386  13.948  23.707 1.00 17.70 ? ? ? ? ? ? 3   ILE B CG1  1 
+ATOM   951  C CG2  . ILE B 1 3  ? 8.805   13.509  21.839 1.00 13.84 ? ? ? ? ? ? 3   ILE B CG2  1 
+ATOM   952  C CD1  . ILE B 1 3  ? 11.258  12.860  23.102 1.00 16.91 ? ? ? ? ? ? 3   ILE B CD1  1 
+ATOM   953  H H    . ILE B 1 3  ? 8.033   14.449  25.996 1.00 15.00 ? ? ? ? ? ? 3   ILE B H    1 
+ATOM   954  N N    . THR B 1 4  ? 6.007   15.694  22.684 1.00 13.06 ? ? ? ? ? ? 4   THR B N    1 
+ATOM   955  C CA   . THR B 1 4  ? 4.637   15.475  22.179 1.00 11.34 ? ? ? ? ? ? 4   THR B CA   1 
+ATOM   956  C C    . THR B 1 4  ? 4.485   14.733  20.868 1.00 14.26 ? ? ? ? ? ? 4   THR B C    1 
+ATOM   957  O O    . THR B 1 4  ? 5.391   14.603  20.050 1.00 17.92 ? ? ? ? ? ? 4   THR B O    1 
+ATOM   958  C CB   . THR B 1 4  ? 3.842   16.757  21.981 1.00 12.43 ? ? ? ? ? ? 4   THR B CB   1 
+ATOM   959  O OG1  . THR B 1 4  ? 4.477   17.558  20.973 1.00 16.86 ? ? ? ? ? ? 4   THR B OG1  1 
+ATOM   960  C CG2  . THR B 1 4  ? 3.616   17.532  23.278 1.00 9.78  ? ? ? ? ? ? 4   THR B CG2  1 
+ATOM   961  H H    . THR B 1 4  ? 6.612   16.409  22.331 1.00 15.00 ? ? ? ? ? ? 4   THR B H    1 
+ATOM   962  H HG1  . THR B 1 4  ? 4.039   18.402  20.956 1.00 15.00 ? ? ? ? ? ? 4   THR B HG1  1 
+ATOM   963  N N    . LEU B 1 5  ? 3.243   14.257  20.693 1.00 12.93 ? ? ? ? ? ? 5   LEU B N    1 
+ATOM   964  C CA   . LEU B 1 5  ? 2.994   13.361  19.550 1.00 10.05 ? ? ? ? ? ? 5   LEU B CA   1 
+ATOM   965  C C    . LEU B 1 5  ? 2.303   13.904  18.292 1.00 10.74 ? ? ? ? ? ? 5   LEU B C    1 
+ATOM   966  O O    . LEU B 1 5  ? 1.831   13.156  17.450 1.00 13.05 ? ? ? ? ? ? 5   LEU B O    1 
+ATOM   967  C CB   . LEU B 1 5  ? 2.233   12.124  20.046 1.00 12.05 ? ? ? ? ? ? 5   LEU B CB   1 
+ATOM   968  C CG   . LEU B 1 5  ? 2.952   11.008  20.841 1.00 12.23 ? ? ? ? ? ? 5   LEU B CG   1 
+ATOM   969  C CD1  . LEU B 1 5  ? 4.489   11.031  20.848 1.00 11.19 ? ? ? ? ? ? 5   LEU B CD1  1 
+ATOM   970  C CD2  . LEU B 1 5  ? 2.307   10.783  22.180 1.00 2.39  ? ? ? ? ? ? 5   LEU B CD2  1 
+ATOM   971  H H    . LEU B 1 5  ? 2.596   14.322  21.450 1.00 15.00 ? ? ? ? ? ? 5   LEU B H    1 
+ATOM   972  N N    . TRP B 1 6  ? 2.245   15.249  18.159 1.00 10.83 ? ? ? ? ? ? 6   TRP B N    1 
+ATOM   973  C CA   . TRP B 1 6  ? 1.758   15.805  16.880 1.00 8.95  ? ? ? ? ? ? 6   TRP B CA   1 
+ATOM   974  C C    . TRP B 1 6  ? 2.538   15.367  15.646 1.00 11.86 ? ? ? ? ? ? 6   TRP B C    1 
+ATOM   975  O O    . TRP B 1 6  ? 2.017   15.148  14.562 1.00 13.20 ? ? ? ? ? ? 6   TRP B O    1 
+ATOM   976  C CB   . TRP B 1 6  ? 1.831   17.332  16.775 1.00 9.49  ? ? ? ? ? ? 6   TRP B CB   1 
+ATOM   977  C CG   . TRP B 1 6  ? 1.039   18.078  17.808 1.00 7.19  ? ? ? ? ? ? 6   TRP B CG   1 
+ATOM   978  C CD1  . TRP B 1 6  ? 1.619   18.811  18.841 1.00 9.16  ? ? ? ? ? ? 6   TRP B CD1  1 
+ATOM   979  C CD2  . TRP B 1 6  ? -0.391  18.196  18.006 1.00 14.14 ? ? ? ? ? ? 6   TRP B CD2  1 
+ATOM   980  N NE1  . TRP B 1 6  ? 0.692   19.339  19.659 1.00 7.62  ? ? ? ? ? ? 6   TRP B NE1  1 
+ATOM   981  C CE2  . TRP B 1 6  ? -0.576  18.983  19.193 1.00 13.41 ? ? ? ? ? ? 6   TRP B CE2  1 
+ATOM   982  C CE3  . TRP B 1 6  ? -1.528  17.737  17.295 1.00 16.58 ? ? ? ? ? ? 6   TRP B CE3  1 
+ATOM   983  C CZ2  . TRP B 1 6  ? -1.887  19.274  19.659 1.00 10.89 ? ? ? ? ? ? 6   TRP B CZ2  1 
+ATOM   984  C CZ3  . TRP B 1 6  ? -2.827  18.052  17.761 1.00 19.55 ? ? ? ? ? ? 6   TRP B CZ3  1 
+ATOM   985  C CH2  . TRP B 1 6  ? -3.008  18.805  18.945 1.00 12.82 ? ? ? ? ? ? 6   TRP B CH2  1 
+ATOM   986  H H    . TRP B 1 6  ? 2.645   15.799  18.887 1.00 15.00 ? ? ? ? ? ? 6   TRP B H    1 
+ATOM   987  H HE1  . TRP B 1 6  ? 0.877   19.912  20.438 1.00 15.00 ? ? ? ? ? ? 6   TRP B HE1  1 
+ATOM   988  N N    . LYS B 1 7  ? 3.857   15.254  15.865 1.00 15.08 ? ? ? ? ? ? 7   LYS B N    1 
+ATOM   989  C CA   . LYS B 1 7  ? 4.567   14.402  14.905 1.00 14.05 ? ? ? ? ? ? 7   LYS B CA   1 
+ATOM   990  C C    . LYS B 1 7  ? 5.265   13.130  15.437 1.00 10.87 ? ? ? ? ? ? 7   LYS B C    1 
+ATOM   991  O O    . LYS B 1 7  ? 5.190   12.773  16.605 1.00 8.04  ? ? ? ? ? ? 7   LYS B O    1 
+ATOM   992  C CB   . LYS B 1 7  ? 5.382   15.210  13.864 1.00 12.97 ? ? ? ? ? ? 7   LYS B CB   1 
+ATOM   993  C CG   . LYS B 1 7  ? 5.922   16.586  14.221 1.00 18.22 ? ? ? ? ? ? 7   LYS B CG   1 
+ATOM   994  C CD   . LYS B 1 7  ? 7.141   16.570  15.157 1.00 29.42 ? ? ? ? ? ? 7   LYS B CD   1 
+ATOM   995  C CE   . LYS B 1 7  ? 7.808   17.956  15.399 1.00 36.49 ? ? ? ? ? ? 7   LYS B CE   1 
+ATOM   996  N NZ   . LYS B 1 7  ? 8.467   18.487  14.174 1.00 41.16 ? ? ? ? ? ? 7   LYS B NZ   1 
+ATOM   997  H H    . LYS B 1 7  ? 4.258   15.573  16.719 1.00 15.00 ? ? ? ? ? ? 7   LYS B H    1 
+ATOM   998  H HZ1  . LYS B 1 7  ? 9.010   17.725  13.719 1.00 15.00 ? ? ? ? ? ? 7   LYS B HZ1  1 
+ATOM   999  H HZ2  . LYS B 1 7  ? 7.743   18.839  13.515 1.00 15.00 ? ? ? ? ? ? 7   LYS B HZ2  1 
+ATOM   1000 H HZ3  . LYS B 1 7  ? 9.106   19.267  14.430 1.00 15.00 ? ? ? ? ? ? 7   LYS B HZ3  1 
+ATOM   1001 N N    . ARG B 1 8  ? 5.941   12.438  14.502 1.00 7.83  ? ? ? ? ? ? 8   ARG B N    1 
+ATOM   1002 C CA   . ARG B 1 8  ? 6.757   11.289  14.910 1.00 6.01  ? ? ? ? ? ? 8   ARG B CA   1 
+ATOM   1003 C C    . ARG B 1 8  ? 7.864   11.650  15.893 1.00 5.22  ? ? ? ? ? ? 8   ARG B C    1 
+ATOM   1004 O O    . ARG B 1 8  ? 8.538   12.670  15.755 1.00 2.00  ? ? ? ? ? ? 8   ARG B O    1 
+ATOM   1005 C CB   . ARG B 1 8  ? 7.392   10.626  13.672 1.00 8.34  ? ? ? ? ? ? 8   ARG B CB   1 
+ATOM   1006 C CG   . ARG B 1 8  ? 6.440   9.877   12.721 1.00 7.25  ? ? ? ? ? ? 8   ARG B CG   1 
+ATOM   1007 C CD   . ARG B 1 8  ? 7.149   9.217   11.559 1.00 4.59  ? ? ? ? ? ? 8   ARG B CD   1 
+ATOM   1008 N NE   . ARG B 1 8  ? 6.209   8.432   10.750 1.00 14.38 ? ? ? ? ? ? 8   ARG B NE   1 
+ATOM   1009 C CZ   . ARG B 1 8  ? 6.611   7.669   9.688  1.00 15.55 ? ? ? ? ? ? 8   ARG B CZ   1 
+ATOM   1010 N NH1  . ARG B 1 8  ? 7.894   7.559   9.332  1.00 16.70 ? ? ? ? ? ? 8   ARG B NH1  1 
+ATOM   1011 N NH2  . ARG B 1 8  ? 5.699   7.025   8.965  1.00 18.53 ? ? ? ? ? ? 8   ARG B NH2  1 
+ATOM   1012 H H    . ARG B 1 8  ? 5.902   12.755  13.558 1.00 15.00 ? ? ? ? ? ? 8   ARG B H    1 
+ATOM   1013 H HE   . ARG B 1 8  ? 5.228   8.480   10.936 1.00 15.00 ? ? ? ? ? ? 8   ARG B HE   1 
+ATOM   1014 H HH11 . ARG B 1 8  ? 8.599   8.035   9.858  1.00 15.00 ? ? ? ? ? ? 8   ARG B HH11 1 
+ATOM   1015 H HH12 . ARG B 1 8  ? 8.151   7.003   8.542  1.00 15.00 ? ? ? ? ? ? 8   ARG B HH12 1 
+ATOM   1016 H HH21 . ARG B 1 8  ? 4.729   7.091   9.197  1.00 15.00 ? ? ? ? ? ? 8   ARG B HH21 1 
+ATOM   1017 H HH22 . ARG B 1 8  ? 5.993   6.478   8.181  1.00 15.00 ? ? ? ? ? ? 8   ARG B HH22 1 
+ATOM   1018 N N    . PRO B 1 9  ? 8.052   10.777  16.909 1.00 7.39  ? ? ? ? ? ? 9   PRO B N    1 
+ATOM   1019 C CA   . PRO B 1 9  ? 9.075   11.107  17.923 1.00 8.37  ? ? ? ? ? ? 9   PRO B CA   1 
+ATOM   1020 C C    . PRO B 1 9  ? 10.507  10.656  17.556 1.00 5.80  ? ? ? ? ? ? 9   PRO B C    1 
+ATOM   1021 O O    . PRO B 1 9  ? 11.032  9.686   18.101 1.00 5.48  ? ? ? ? ? ? 9   PRO B O    1 
+ATOM   1022 C CB   . PRO B 1 9  ? 8.443   10.425  19.155 1.00 6.26  ? ? ? ? ? ? 9   PRO B CB   1 
+ATOM   1023 C CG   . PRO B 1 9  ? 7.757   9.168   18.601 1.00 3.24  ? ? ? ? ? ? 9   PRO B CG   1 
+ATOM   1024 C CD   . PRO B 1 9  ? 7.280   9.572   17.223 1.00 5.14  ? ? ? ? ? ? 9   PRO B CD   1 
+ATOM   1025 N N    . LEU B 1 10 ? 11.099  11.404  16.586 1.00 6.45  ? ? ? ? ? ? 10  LEU B N    1 
+ATOM   1026 C CA   . LEU B 1 10 ? 12.530  11.236  16.151 1.00 10.46 ? ? ? ? ? ? 10  LEU B CA   1 
+ATOM   1027 C C    . LEU B 1 10 ? 13.651  11.856  17.014 1.00 10.72 ? ? ? ? ? ? 10  LEU B C    1 
+ATOM   1028 O O    . LEU B 1 10 ? 13.723  13.054  17.210 1.00 11.17 ? ? ? ? ? ? 10  LEU B O    1 
+ATOM   1029 C CB   . LEU B 1 10 ? 12.878  11.732  14.743 1.00 7.46  ? ? ? ? ? ? 10  LEU B CB   1 
+ATOM   1030 C CG   . LEU B 1 10 ? 12.299  10.972  13.559 1.00 16.13 ? ? ? ? ? ? 10  LEU B CG   1 
+ATOM   1031 C CD1  . LEU B 1 10 ? 12.546  9.461   13.564 1.00 18.86 ? ? ? ? ? ? 10  LEU B CD1  1 
+ATOM   1032 C CD2  . LEU B 1 10 ? 10.829  11.269  13.370 1.00 23.21 ? ? ? ? ? ? 10  LEU B CD2  1 
+ATOM   1033 H H    . LEU B 1 10 ? 10.550  12.178  16.265 1.00 15.00 ? ? ? ? ? ? 10  LEU B H    1 
+ATOM   1034 N N    . VAL B 1 11 ? 14.543  11.008  17.521 1.00 12.29 ? ? ? ? ? ? 11  VAL B N    1 
+ATOM   1035 C CA   . VAL B 1 11 ? 15.734  11.566  18.162 1.00 12.15 ? ? ? ? ? ? 11  VAL B CA   1 
+ATOM   1036 C C    . VAL B 1 11 ? 17.039  11.269  17.422 1.00 14.43 ? ? ? ? ? ? 11  VAL B C    1 
+ATOM   1037 O O    . VAL B 1 11 ? 17.126  10.470  16.493 1.00 10.98 ? ? ? ? ? ? 11  VAL B O    1 
+ATOM   1038 C CB   . VAL B 1 11 ? 15.825  11.155  19.642 1.00 14.58 ? ? ? ? ? ? 11  VAL B CB   1 
+ATOM   1039 C CG1  . VAL B 1 11 ? 14.809  11.938  20.469 1.00 18.20 ? ? ? ? ? ? 11  VAL B CG1  1 
+ATOM   1040 C CG2  . VAL B 1 11 ? 15.703  9.641   19.871 1.00 11.13 ? ? ? ? ? ? 11  VAL B CG2  1 
+ATOM   1041 H H    . VAL B 1 11 ? 14.370  10.032  17.437 1.00 15.00 ? ? ? ? ? ? 11  VAL B H    1 
+ATOM   1042 N N    . THR B 1 12 ? 18.082  11.970  17.903 1.00 17.32 ? ? ? ? ? ? 12  THR B N    1 
+ATOM   1043 C CA   . THR B 1 12 ? 19.472  11.559  17.587 1.00 16.89 ? ? ? ? ? ? 12  THR B CA   1 
+ATOM   1044 C C    . THR B 1 12 ? 20.117  10.551  18.529 1.00 15.64 ? ? ? ? ? ? 12  THR B C    1 
+ATOM   1045 O O    . THR B 1 12 ? 20.067  10.620  19.752 1.00 17.75 ? ? ? ? ? ? 12  THR B O    1 
+ATOM   1046 C CB   . THR B 1 12 ? 20.414  12.758  17.462 1.00 18.04 ? ? ? ? ? ? 12  THR B CB   1 
+ATOM   1047 O OG1  . THR B 1 12 ? 20.038  13.533  16.308 1.00 21.81 ? ? ? ? ? ? 12  THR B OG1  1 
+ATOM   1048 C CG2  . THR B 1 12 ? 21.917  12.400  17.404 1.00 18.90 ? ? ? ? ? ? 12  THR B CG2  1 
+ATOM   1049 H H    . THR B 1 12 ? 17.865  12.659  18.592 1.00 15.00 ? ? ? ? ? ? 12  THR B H    1 
+ATOM   1050 H HG1  . THR B 1 12 ? 19.091  13.514  16.241 1.00 15.00 ? ? ? ? ? ? 12  THR B HG1  1 
+ATOM   1051 N N    . ILE B 1 13 ? 20.736  9.600   17.861 1.00 15.87 ? ? ? ? ? ? 13  ILE B N    1 
+ATOM   1052 C CA   . ILE B 1 13 ? 21.551  8.582   18.500 1.00 18.13 ? ? ? ? ? ? 13  ILE B CA   1 
+ATOM   1053 C C    . ILE B 1 13 ? 22.966  8.447   17.862 1.00 20.14 ? ? ? ? ? ? 13  ILE B C    1 
+ATOM   1054 O O    . ILE B 1 13 ? 23.155  8.590   16.653 1.00 22.93 ? ? ? ? ? ? 13  ILE B O    1 
+ATOM   1055 C CB   . ILE B 1 13 ? 20.781  7.241   18.489 1.00 16.33 ? ? ? ? ? ? 13  ILE B CB   1 
+ATOM   1056 C CG1  . ILE B 1 13 ? 20.778  6.658   17.067 1.00 14.28 ? ? ? ? ? ? 13  ILE B CG1  1 
+ATOM   1057 C CG2  . ILE B 1 13 ? 19.348  7.415   19.043 1.00 7.89  ? ? ? ? ? ? 13  ILE B CG2  1 
+ATOM   1058 C CD1  . ILE B 1 13 ? 20.940  5.139   17.014 1.00 14.30 ? ? ? ? ? ? 13  ILE B CD1  1 
+ATOM   1059 H H    . ILE B 1 13 ? 20.664  9.631   16.862 1.00 15.00 ? ? ? ? ? ? 13  ILE B H    1 
+ATOM   1060 N N    . ARG B 1 14 ? 23.937  8.152   18.748 1.00 18.38 ? ? ? ? ? ? 14  ARG B N    1 
+ATOM   1061 C CA   . ARG B 1 14 ? 25.293  7.749   18.339 1.00 18.22 ? ? ? ? ? ? 14  ARG B CA   1 
+ATOM   1062 C C    . ARG B 1 14 ? 25.746  6.328   18.747 1.00 19.03 ? ? ? ? ? ? 14  ARG B C    1 
+ATOM   1063 O O    . ARG B 1 14 ? 25.735  5.918   19.912 1.00 17.41 ? ? ? ? ? ? 14  ARG B O    1 
+ATOM   1064 C CB   . ARG B 1 14 ? 26.312  8.748   18.855 1.00 20.63 ? ? ? ? ? ? 14  ARG B CB   1 
+ATOM   1065 C CG   . ARG B 1 14 ? 25.921  10.196  18.572 1.00 19.56 ? ? ? ? ? ? 14  ARG B CG   1 
+ATOM   1066 C CD   . ARG B 1 14 ? 26.878  11.184  19.231 1.00 17.96 ? ? ? ? ? ? 14  ARG B CD   1 
+ATOM   1067 N NE   . ARG B 1 14 ? 26.288  12.520  19.271 1.00 18.75 ? ? ? ? ? ? 14  ARG B NE   1 
+ATOM   1068 C CZ   . ARG B 1 14 ? 26.489  13.396  18.267 1.00 17.61 ? ? ? ? ? ? 14  ARG B CZ   1 
+ATOM   1069 N NH1  . ARG B 1 14 ? 27.340  13.131  17.281 1.00 21.18 ? ? ? ? ? ? 14  ARG B NH1  1 
+ATOM   1070 N NH2  . ARG B 1 14 ? 25.818  14.542  18.261 1.00 13.12 ? ? ? ? ? ? 14  ARG B NH2  1 
+ATOM   1071 H H    . ARG B 1 14 ? 23.666  8.180   19.703 1.00 15.00 ? ? ? ? ? ? 14  ARG B H    1 
+ATOM   1072 H HE   . ARG B 1 14 ? 25.645  12.762  19.997 1.00 15.00 ? ? ? ? ? ? 14  ARG B HE   1 
+ATOM   1073 H HH11 . ARG B 1 14 ? 27.865  12.281  17.269 1.00 15.00 ? ? ? ? ? ? 14  ARG B HH11 1 
+ATOM   1074 H HH12 . ARG B 1 14 ? 27.463  13.799  16.546 1.00 15.00 ? ? ? ? ? ? 14  ARG B HH12 1 
+ATOM   1075 H HH21 . ARG B 1 14 ? 25.170  14.740  18.995 1.00 15.00 ? ? ? ? ? ? 14  ARG B HH21 1 
+ATOM   1076 H HH22 . ARG B 1 14 ? 25.958  15.206  17.525 1.00 15.00 ? ? ? ? ? ? 14  ARG B HH22 1 
+ATOM   1077 N N    . ILE B 1 15 ? 26.136  5.587   17.692 1.00 19.14 ? ? ? ? ? ? 15  ILE B N    1 
+ATOM   1078 C CA   . ILE B 1 15 ? 26.675  4.223   17.875 1.00 20.97 ? ? ? ? ? ? 15  ILE B CA   1 
+ATOM   1079 C C    . ILE B 1 15 ? 27.990  4.067   17.116 1.00 21.93 ? ? ? ? ? ? 15  ILE B C    1 
+ATOM   1080 O O    . ILE B 1 15 ? 28.096  4.437   15.946 1.00 21.67 ? ? ? ? ? ? 15  ILE B O    1 
+ATOM   1081 C CB   . ILE B 1 15 ? 25.761  3.081   17.346 1.00 21.14 ? ? ? ? ? ? 15  ILE B CB   1 
+ATOM   1082 C CG1  . ILE B 1 15 ? 24.325  3.432   17.085 1.00 19.78 ? ? ? ? ? ? 15  ILE B CG1  1 
+ATOM   1083 C CG2  . ILE B 1 15 ? 25.817  1.794   18.173 1.00 21.67 ? ? ? ? ? ? 15  ILE B CG2  1 
+ATOM   1084 C CD1  . ILE B 1 15 ? 24.119  3.521   15.577 1.00 18.76 ? ? ? ? ? ? 15  ILE B CD1  1 
+ATOM   1085 H H    . ILE B 1 15 ? 26.065  6.047   16.803 1.00 15.00 ? ? ? ? ? ? 15  ILE B H    1 
+ATOM   1086 N N    . GLY B 1 16 ? 29.000  3.497   17.790 1.00 22.82 ? ? ? ? ? ? 16  GLY B N    1 
+ATOM   1087 C CA   . GLY B 1 16 ? 30.321  3.473   17.114 1.00 22.20 ? ? ? ? ? ? 16  GLY B CA   1 
+ATOM   1088 C C    . GLY B 1 16 ? 30.974  4.847   17.146 1.00 20.60 ? ? ? ? ? ? 16  GLY B C    1 
+ATOM   1089 O O    . GLY B 1 16 ? 30.938  5.546   18.147 1.00 25.71 ? ? ? ? ? ? 16  GLY B O    1 
+ATOM   1090 H H    . GLY B 1 16 ? 28.857  3.297   18.757 1.00 15.00 ? ? ? ? ? ? 16  GLY B H    1 
+ATOM   1091 N N    . GLY B 1 17 ? 31.437  5.279   15.994 1.00 18.01 ? ? ? ? ? ? 17  GLY B N    1 
+ATOM   1092 C CA   . GLY B 1 17 ? 31.429  6.751   15.988 1.00 19.32 ? ? ? ? ? ? 17  GLY B CA   1 
+ATOM   1093 C C    . GLY B 1 17 ? 30.339  7.400   15.110 1.00 23.21 ? ? ? ? ? ? 17  GLY B C    1 
+ATOM   1094 O O    . GLY B 1 17 ? 30.460  8.495   14.576 1.00 26.58 ? ? ? ? ? ? 17  GLY B O    1 
+ATOM   1095 H H    . GLY B 1 17 ? 31.595  4.698   15.200 1.00 15.00 ? ? ? ? ? ? 17  GLY B H    1 
+ATOM   1096 N N    . GLN B 1 18 ? 29.259  6.628   14.888 1.00 22.56 ? ? ? ? ? ? 18  GLN B N    1 
+ATOM   1097 C CA   . GLN B 1 18 ? 28.208  7.031   13.936 1.00 16.21 ? ? ? ? ? ? 18  GLN B CA   1 
+ATOM   1098 C C    . GLN B 1 18 ? 27.054  7.865   14.457 1.00 12.18 ? ? ? ? ? ? 18  GLN B C    1 
+ATOM   1099 O O    . GLN B 1 18 ? 26.491  7.608   15.509 1.00 9.33  ? ? ? ? ? ? 18  GLN B O    1 
+ATOM   1100 C CB   . GLN B 1 18 ? 27.677  5.814   13.157 1.00 18.45 ? ? ? ? ? ? 18  GLN B CB   1 
+ATOM   1101 C CG   . GLN B 1 18 ? 28.711  4.969   12.407 1.00 21.83 ? ? ? ? ? ? 18  GLN B CG   1 
+ATOM   1102 C CD   . GLN B 1 18 ? 29.484  5.767   11.340 1.00 31.86 ? ? ? ? ? ? 18  GLN B CD   1 
+ATOM   1103 O OE1  . GLN B 1 18 ? 29.459  5.507   10.154 1.00 36.21 ? ? ? ? ? ? 18  GLN B OE1  1 
+ATOM   1104 N NE2  . GLN B 1 18 ? 30.265  6.751   11.750 1.00 38.63 ? ? ? ? ? ? 18  GLN B NE2  1 
+ATOM   1105 H H    . GLN B 1 18 ? 29.143  5.839   15.481 1.00 15.00 ? ? ? ? ? ? 18  GLN B H    1 
+ATOM   1106 H HE21 . GLN B 1 18 ? 30.753  7.166   10.988 1.00 15.00 ? ? ? ? ? ? 18  GLN B HE21 1 
+ATOM   1107 H HE22 . GLN B 1 18 ? 30.409  7.077   12.678 1.00 15.00 ? ? ? ? ? ? 18  GLN B HE22 1 
+ATOM   1108 N N    . LEU B 1 19 ? 26.724  8.863   13.624 1.00 11.59 ? ? ? ? ? ? 19  LEU B N    1 
+ATOM   1109 C CA   . LEU B 1 19 ? 25.504  9.664   13.853 1.00 17.43 ? ? ? ? ? ? 19  LEU B CA   1 
+ATOM   1110 C C    . LEU B 1 19 ? 24.278  9.189   13.058 1.00 18.33 ? ? ? ? ? ? 19  LEU B C    1 
+ATOM   1111 O O    . LEU B 1 19 ? 24.321  9.210   11.834 1.00 15.36 ? ? ? ? ? ? 19  LEU B O    1 
+ATOM   1112 C CB   . LEU B 1 19 ? 25.725  11.148  13.493 1.00 19.73 ? ? ? ? ? ? 19  LEU B CB   1 
+ATOM   1113 C CG   . LEU B 1 19 ? 24.999  12.217  14.343 1.00 21.23 ? ? ? ? ? ? 19  LEU B CG   1 
+ATOM   1114 C CD1  . LEU B 1 19 ? 25.361  13.624  13.837 1.00 21.44 ? ? ? ? ? ? 19  LEU B CD1  1 
+ATOM   1115 C CD2  . LEU B 1 19 ? 23.485  12.072  14.414 1.00 18.91 ? ? ? ? ? ? 19  LEU B CD2  1 
+ATOM   1116 H H    . LEU B 1 19 ? 27.278  8.994   12.808 1.00 15.00 ? ? ? ? ? ? 19  LEU B H    1 
+ATOM   1117 N N    . LYS B 1 20 ? 23.215  8.804   13.816 1.00 16.80 ? ? ? ? ? ? 20  LYS B N    1 
+ATOM   1118 C CA   . LYS B 1 20 ? 21.904  8.407   13.282 1.00 15.52 ? ? ? ? ? ? 20  LYS B CA   1 
+ATOM   1119 C C    . LYS B 1 20 ? 20.676  9.181   13.812 1.00 17.36 ? ? ? ? ? ? 20  LYS B C    1 
+ATOM   1120 O O    . LYS B 1 20 ? 20.643  9.643   14.945 1.00 15.50 ? ? ? ? ? ? 20  LYS B O    1 
+ATOM   1121 C CB   . LYS B 1 20 ? 21.574  6.971   13.681 1.00 17.22 ? ? ? ? ? ? 20  LYS B CB   1 
+ATOM   1122 C CG   . LYS B 1 20 ? 22.607  5.882   13.524 1.00 13.99 ? ? ? ? ? ? 20  LYS B CG   1 
+ATOM   1123 C CD   . LYS B 1 20 ? 22.882  5.675   12.073 1.00 13.62 ? ? ? ? ? ? 20  LYS B CD   1 
+ATOM   1124 C CE   . LYS B 1 20 ? 24.025  4.717   11.895 1.00 16.99 ? ? ? ? ? ? 20  LYS B CE   1 
+ATOM   1125 N NZ   . LYS B 1 20 ? 24.484  4.868   10.504 1.00 24.02 ? ? ? ? ? ? 20  LYS B NZ   1 
+ATOM   1126 H H    . LYS B 1 20 ? 23.365  8.840   14.806 1.00 15.00 ? ? ? ? ? ? 20  LYS B H    1 
+ATOM   1127 H HZ1  . LYS B 1 20 ? 24.754  5.857   10.329 1.00 15.00 ? ? ? ? ? ? 20  LYS B HZ1  1 
+ATOM   1128 H HZ2  . LYS B 1 20 ? 25.303  4.247   10.342 1.00 15.00 ? ? ? ? ? ? 20  LYS B HZ2  1 
+ATOM   1129 H HZ3  . LYS B 1 20 ? 23.715  4.598   9.857  1.00 15.00 ? ? ? ? ? ? 20  LYS B HZ3  1 
+ATOM   1130 N N    . GLU B 1 21 ? 19.602  9.192   12.983 1.00 20.16 ? ? ? ? ? ? 21  GLU B N    1 
+ATOM   1131 C CA   . GLU B 1 21 ? 18.268  9.421   13.598 1.00 21.51 ? ? ? ? ? ? 21  GLU B CA   1 
+ATOM   1132 C C    . GLU B 1 21 ? 17.361  8.190   13.818 1.00 18.01 ? ? ? ? ? ? 21  GLU B C    1 
+ATOM   1133 O O    . GLU B 1 21 ? 17.343  7.233   13.047 1.00 18.22 ? ? ? ? ? ? 21  GLU B O    1 
+ATOM   1134 C CB   . GLU B 1 21 ? 17.480  10.520  12.888 1.00 27.81 ? ? ? ? ? ? 21  GLU B CB   1 
+ATOM   1135 C CG   . GLU B 1 21 ? 17.066  10.131  11.457 1.00 39.64 ? ? ? ? ? ? 21  GLU B CG   1 
+ATOM   1136 C CD   . GLU B 1 21 ? 15.964  11.031  10.886 1.00 45.64 ? ? ? ? ? ? 21  GLU B CD   1 
+ATOM   1137 O OE1  . GLU B 1 21 ? 15.654  12.058  11.515 1.00 50.60 ? ? ? ? ? ? 21  GLU B OE1  1 
+ATOM   1138 O OE2  . GLU B 1 21 ? 15.421  10.685  9.817  1.00 42.07 ? ? ? ? ? ? 21  GLU B OE2  1 
+ATOM   1139 H H    . GLU B 1 21 ? 19.729  8.916   12.035 1.00 15.00 ? ? ? ? ? ? 21  GLU B H    1 
+ATOM   1140 N N    . ALA B 1 22 ? 16.616  8.230   14.925 1.00 13.80 ? ? ? ? ? ? 22  ALA B N    1 
+ATOM   1141 C CA   . ALA B 1 22 ? 15.823  7.055   15.287 1.00 11.87 ? ? ? ? ? ? 22  ALA B CA   1 
+ATOM   1142 C C    . ALA B 1 22 ? 14.518  7.381   16.019 1.00 11.18 ? ? ? ? ? ? 22  ALA B C    1 
+ATOM   1143 O O    . ALA B 1 22 ? 14.447  8.415   16.662 1.00 11.74 ? ? ? ? ? ? 22  ALA B O    1 
+ATOM   1144 C CB   . ALA B 1 22 ? 16.666  6.101   16.149 1.00 10.30 ? ? ? ? ? ? 22  ALA B CB   1 
+ATOM   1145 H H    . ALA B 1 22 ? 16.676  9.025   15.523 1.00 15.00 ? ? ? ? ? ? 22  ALA B H    1 
+ATOM   1146 N N    . LEU B 1 23 ? 13.514  6.468   15.921 1.00 10.61 ? ? ? ? ? ? 23  LEU B N    1 
+ATOM   1147 C CA   . LEU B 1 23 ? 12.192  6.568   16.594 1.00 9.03  ? ? ? ? ? ? 23  LEU B CA   1 
+ATOM   1148 C C    . LEU B 1 23 ? 12.109  6.049   18.004 1.00 4.38  ? ? ? ? ? ? 23  LEU B C    1 
+ATOM   1149 O O    . LEU B 1 23 ? 12.334  4.875   18.258 1.00 3.93  ? ? ? ? ? ? 23  LEU B O    1 
+ATOM   1150 C CB   . LEU B 1 23 ? 11.040  5.757   15.925 1.00 14.89 ? ? ? ? ? ? 23  LEU B CB   1 
+ATOM   1151 C CG   . LEU B 1 23 ? 10.386  6.220   14.622 1.00 15.84 ? ? ? ? ? ? 23  LEU B CG   1 
+ATOM   1152 C CD1  . LEU B 1 23 ? 9.509   5.129   14.020 1.00 15.65 ? ? ? ? ? ? 23  LEU B CD1  1 
+ATOM   1153 C CD2  . LEU B 1 23 ? 9.588   7.493   14.822 1.00 18.35 ? ? ? ? ? ? 23  LEU B CD2  1 
+ATOM   1154 H H    . LEU B 1 23 ? 13.736  5.654   15.389 1.00 15.00 ? ? ? ? ? ? 23  LEU B H    1 
+ATOM   1155 N N    . LEU B 1 24 ? 11.672  6.936   18.895 1.00 4.41  ? ? ? ? ? ? 24  LEU B N    1 
+ATOM   1156 C CA   . LEU B 1 24 ? 11.209  6.427   20.199 1.00 5.96  ? ? ? ? ? ? 24  LEU B CA   1 
+ATOM   1157 C C    . LEU B 1 24 ? 9.869   5.589   20.226 1.00 6.17  ? ? ? ? ? ? 24  LEU B C    1 
+ATOM   1158 O O    . LEU B 1 24 ? 8.750   6.062   20.072 1.00 3.94  ? ? ? ? ? ? 24  LEU B O    1 
+ATOM   1159 C CB   . LEU B 1 24 ? 11.234  7.643   21.120 1.00 9.00  ? ? ? ? ? ? 24  LEU B CB   1 
+ATOM   1160 C CG   . LEU B 1 24 ? 12.381  7.678   22.141 1.00 12.19 ? ? ? ? ? ? 24  LEU B CG   1 
+ATOM   1161 C CD1  . LEU B 1 24 ? 13.719  7.199   21.578 1.00 6.06  ? ? ? ? ? ? 24  LEU B CD1  1 
+ATOM   1162 C CD2  . LEU B 1 24 ? 12.451  9.015   22.873 1.00 5.03  ? ? ? ? ? ? 24  LEU B CD2  1 
+ATOM   1163 H H    . LEU B 1 24 ? 11.549  7.886   18.602 1.00 15.00 ? ? ? ? ? ? 24  LEU B H    1 
+ATOM   1164 N N    . ASP B 1 25 ? 10.009  4.262   20.364 1.00 7.45  ? ? ? ? ? ? 25  ASP B N    1 
+ATOM   1165 C CA   . ASP B 1 25 ? 8.798   3.452   20.120 1.00 7.91  ? ? ? ? ? ? 25  ASP B CA   1 
+ATOM   1166 C C    . ASP B 1 25 ? 8.248   2.587   21.300 1.00 5.74  ? ? ? ? ? ? 25  ASP B C    1 
+ATOM   1167 O O    . ASP B 1 25 ? 8.641   1.467   21.562 1.00 6.02  ? ? ? ? ? ? 25  ASP B O    1 
+ATOM   1168 C CB   . ASP B 1 25 ? 9.015   2.651   18.801 1.00 9.14  ? ? ? ? ? ? 25  ASP B CB   1 
+ATOM   1169 C CG   . ASP B 1 25 ? 7.778   1.925   18.308 1.00 12.45 ? ? ? ? ? ? 25  ASP B CG   1 
+ATOM   1170 O OD1  . ASP B 1 25 ? 6.703   2.106   18.868 1.00 21.66 ? ? ? ? ? ? 25  ASP B OD1  1 
+ATOM   1171 O OD2  . ASP B 1 25 ? 7.881   1.162   17.360 1.00 11.59 ? ? ? ? ? ? 25  ASP B OD2  1 
+ATOM   1172 H H    . ASP B 1 25 ? 10.914  3.852   20.515 1.00 15.00 ? ? ? ? ? ? 25  ASP B H    1 
+ATOM   1173 N N    . THR B 1 26 ? 7.241   3.084   22.009 1.00 6.69  ? ? ? ? ? ? 26  THR B N    1 
+ATOM   1174 C CA   . THR B 1 26 ? 6.714   2.258   23.143 1.00 6.27  ? ? ? ? ? ? 26  THR B CA   1 
+ATOM   1175 C C    . THR B 1 26 ? 6.004   0.933   22.778 1.00 7.34  ? ? ? ? ? ? 26  THR B C    1 
+ATOM   1176 O O    . THR B 1 26 ? 5.793   0.036   23.578 1.00 8.88  ? ? ? ? ? ? 26  THR B O    1 
+ATOM   1177 C CB   . THR B 1 26 ? 5.729   3.109   23.933 1.00 6.84  ? ? ? ? ? ? 26  THR B CB   1 
+ATOM   1178 O OG1  . THR B 1 26 ? 4.608   3.464   23.074 1.00 9.25  ? ? ? ? ? ? 26  THR B OG1  1 
+ATOM   1179 C CG2  . THR B 1 26 ? 6.425   4.368   24.451 1.00 2.00  ? ? ? ? ? ? 26  THR B CG2  1 
+ATOM   1180 H H    . THR B 1 26 ? 6.901   4.007   21.818 1.00 15.00 ? ? ? ? ? ? 26  THR B H    1 
+ATOM   1181 H HG1  . THR B 1 26 ? 3.859   2.953   23.397 1.00 15.00 ? ? ? ? ? ? 26  THR B HG1  1 
+ATOM   1182 N N    . GLY B 1 27 ? 5.656   0.858   21.478 1.00 4.35  ? ? ? ? ? ? 27  GLY B N    1 
+ATOM   1183 C CA   . GLY B 1 27 ? 5.173   -0.400  20.906 1.00 9.46  ? ? ? ? ? ? 27  GLY B CA   1 
+ATOM   1184 C C    . GLY B 1 27 ? 6.203   -1.516  20.597 1.00 15.26 ? ? ? ? ? ? 27  GLY B C    1 
+ATOM   1185 O O    . GLY B 1 27 ? 5.877   -2.692  20.436 1.00 17.22 ? ? ? ? ? ? 27  GLY B O    1 
+ATOM   1186 H H    . GLY B 1 27 ? 5.801   1.683   20.945 1.00 15.00 ? ? ? ? ? ? 27  GLY B H    1 
+ATOM   1187 N N    . ALA B 1 28 ? 7.492   -1.103  20.522 1.00 14.40 ? ? ? ? ? ? 28  ALA B N    1 
+ATOM   1188 C CA   . ALA B 1 28 ? 8.551   -2.107  20.342 1.00 5.74  ? ? ? ? ? ? 28  ALA B CA   1 
+ATOM   1189 C C    . ALA B 1 28 ? 9.165   -2.701  21.615 1.00 2.42  ? ? ? ? ? ? 28  ALA B C    1 
+ATOM   1190 O O    . ALA B 1 28 ? 9.669   -2.061  22.526 1.00 2.00  ? ? ? ? ? ? 28  ALA B O    1 
+ATOM   1191 C CB   . ALA B 1 28 ? 9.661   -1.568  19.447 1.00 4.25  ? ? ? ? ? ? 28  ALA B CB   1 
+ATOM   1192 H H    . ALA B 1 28 ? 7.713   -0.156  20.744 1.00 15.00 ? ? ? ? ? ? 28  ALA B H    1 
+ATOM   1193 N N    . ASP B 1 29 ? 9.112   -4.029  21.619 1.00 2.74  ? ? ? ? ? ? 29  ASP B N    1 
+ATOM   1194 C CA   . ASP B 1 29 ? 9.838   -4.791  22.645 1.00 2.57  ? ? ? ? ? ? 29  ASP B CA   1 
+ATOM   1195 C C    . ASP B 1 29 ? 11.373  -4.638  22.626 1.00 3.27  ? ? ? ? ? ? 29  ASP B C    1 
+ATOM   1196 O O    . ASP B 1 29 ? 12.073  -4.576  23.621 1.00 7.51  ? ? ? ? ? ? 29  ASP B O    1 
+ATOM   1197 C CB   . ASP B 1 29 ? 9.512   -6.271  22.479 1.00 5.23  ? ? ? ? ? ? 29  ASP B CB   1 
+ATOM   1198 C CG   . ASP B 1 29 ? 8.133   -6.745  22.899 1.00 9.26  ? ? ? ? ? ? 29  ASP B CG   1 
+ATOM   1199 O OD1  . ASP B 1 29 ? 7.455   -6.048  23.657 1.00 14.61 ? ? ? ? ? ? 29  ASP B OD1  1 
+ATOM   1200 O OD2  . ASP B 1 29 ? 7.756   -7.845  22.469 1.00 8.73  ? ? ? ? ? ? 29  ASP B OD2  1 
+ATOM   1201 H H    . ASP B 1 29 ? 8.540   -4.432  20.905 1.00 15.00 ? ? ? ? ? ? 29  ASP B H    1 
+ATOM   1202 N N    . ASP B 1 30 ? 11.861  -4.594  21.390 1.00 6.36  ? ? ? ? ? ? 30  ASP B N    1 
+ATOM   1203 C CA   . ASP B 1 30 ? 13.280  -4.652  21.055 1.00 9.02  ? ? ? ? ? ? 30  ASP B CA   1 
+ATOM   1204 C C    . ASP B 1 30 ? 13.748  -3.529  20.146 1.00 8.29  ? ? ? ? ? ? 30  ASP B C    1 
+ATOM   1205 O O    . ASP B 1 30 ? 12.983  -2.852  19.483 1.00 11.43 ? ? ? ? ? ? 30  ASP B O    1 
+ATOM   1206 C CB   . ASP B 1 30 ? 13.615  -5.914  20.256 1.00 14.97 ? ? ? ? ? ? 30  ASP B CB   1 
+ATOM   1207 C CG   . ASP B 1 30 ? 13.403  -7.271  20.937 1.00 16.52 ? ? ? ? ? ? 30  ASP B CG   1 
+ATOM   1208 O OD1  . ASP B 1 30 ? 13.879  -7.478  22.077 1.00 13.64 ? ? ? ? ? ? 30  ASP B OD1  1 
+ATOM   1209 O OD2  . ASP B 1 30 ? 12.783  -8.114  20.271 1.00 16.84 ? ? ? ? ? ? 30  ASP B OD2  1 
+ATOM   1210 H H    . ASP B 1 30 ? 11.189  -4.560  20.656 1.00 15.00 ? ? ? ? ? ? 30  ASP B H    1 
+ATOM   1211 N N    . THR B 1 31 ? 15.069  -3.377  20.133 1.00 11.09 ? ? ? ? ? ? 31  THR B N    1 
+ATOM   1212 C CA   . THR B 1 31 ? 15.689  -2.288  19.330 1.00 10.79 ? ? ? ? ? ? 31  THR B CA   1 
+ATOM   1213 C C    . THR B 1 31 ? 16.168  -2.748  17.969 1.00 5.57  ? ? ? ? ? ? 31  THR B C    1 
+ATOM   1214 O O    . THR B 1 31 ? 16.972  -3.643  17.843 1.00 11.09 ? ? ? ? ? ? 31  THR B O    1 
+ATOM   1215 C CB   . THR B 1 31 ? 16.851  -1.587  20.106 1.00 7.86  ? ? ? ? ? ? 31  THR B CB   1 
+ATOM   1216 O OG1  . THR B 1 31 ? 16.360  -0.962  21.300 1.00 3.89  ? ? ? ? ? ? 31  THR B OG1  1 
+ATOM   1217 C CG2  . THR B 1 31 ? 17.629  -0.548  19.287 1.00 2.00  ? ? ? ? ? ? 31  THR B CG2  1 
+ATOM   1218 H H    . THR B 1 31 ? 15.617  -4.041  20.639 1.00 15.00 ? ? ? ? ? ? 31  THR B H    1 
+ATOM   1219 H HG1  . THR B 1 31 ? 16.103  -1.648  21.915 1.00 15.00 ? ? ? ? ? ? 31  THR B HG1  1 
+ATOM   1220 N N    . VAL B 1 32 ? 15.612  -2.144  16.947 1.00 6.15  ? ? ? ? ? ? 32  VAL B N    1 
+ATOM   1221 C CA   . VAL B 1 32 ? 15.849  -2.621  15.593 1.00 6.00  ? ? ? ? ? ? 32  VAL B CA   1 
+ATOM   1222 C C    . VAL B 1 32 ? 16.503  -1.559  14.738 1.00 7.16  ? ? ? ? ? ? 32  VAL B C    1 
+ATOM   1223 O O    . VAL B 1 32 ? 15.939  -0.497  14.526 1.00 12.47 ? ? ? ? ? ? 32  VAL B O    1 
+ATOM   1224 C CB   . VAL B 1 32 ? 14.518  -3.116  15.014 1.00 3.33  ? ? ? ? ? ? 32  VAL B CB   1 
+ATOM   1225 C CG1  . VAL B 1 32 ? 14.578  -3.566  13.547 1.00 8.75  ? ? ? ? ? ? 32  VAL B CG1  1 
+ATOM   1226 C CG2  . VAL B 1 32 ? 14.063  -4.290  15.870 1.00 2.01  ? ? ? ? ? ? 32  VAL B CG2  1 
+ATOM   1227 H H    . VAL B 1 32 ? 15.020  -1.362  17.150 1.00 15.00 ? ? ? ? ? ? 32  VAL B H    1 
+ATOM   1228 N N    . LEU B 1 33 ? 17.741  -1.848  14.325 1.00 7.71  ? ? ? ? ? ? 33  LEU B N    1 
+ATOM   1229 C CA   . LEU B 1 33 ? 18.539  -0.837  13.600 1.00 10.06 ? ? ? ? ? ? 33  LEU B CA   1 
+ATOM   1230 C C    . LEU B 1 33 ? 18.820  -1.204  12.169 1.00 9.90  ? ? ? ? ? ? 33  LEU B C    1 
+ATOM   1231 O O    . LEU B 1 33 ? 18.788  -2.357  11.795 1.00 15.88 ? ? ? ? ? ? 33  LEU B O    1 
+ATOM   1232 C CB   . LEU B 1 33 ? 19.892  -0.557  14.286 1.00 11.85 ? ? ? ? ? ? 33  LEU B CB   1 
+ATOM   1233 C CG   . LEU B 1 33 ? 20.078  0.579   15.330 1.00 14.18 ? ? ? ? ? ? 33  LEU B CG   1 
+ATOM   1234 C CD1  . LEU B 1 33 ? 18.852  0.924   16.195 1.00 13.47 ? ? ? ? ? ? 33  LEU B CD1  1 
+ATOM   1235 C CD2  . LEU B 1 33 ? 21.275  0.276   16.230 1.00 12.15 ? ? ? ? ? ? 33  LEU B CD2  1 
+ATOM   1236 H H    . LEU B 1 33 ? 18.087  -2.770  14.499 1.00 15.00 ? ? ? ? ? ? 33  LEU B H    1 
+ATOM   1237 N N    . GLU B 1 34 ? 19.111  -0.206  11.360 1.00 14.19 ? ? ? ? ? ? 34  GLU B N    1 
+ATOM   1238 C CA   . GLU B 1 34 ? 19.536  -0.485  9.975  1.00 16.04 ? ? ? ? ? ? 34  GLU B CA   1 
+ATOM   1239 C C    . GLU B 1 34 ? 20.898  -1.177  9.727  1.00 15.98 ? ? ? ? ? ? 34  GLU B C    1 
+ATOM   1240 O O    . GLU B 1 34 ? 21.813  -1.161  10.535 1.00 15.35 ? ? ? ? ? ? 34  GLU B O    1 
+ATOM   1241 C CB   . GLU B 1 34 ? 19.605  0.826   9.249  1.00 19.39 ? ? ? ? ? ? 34  GLU B CB   1 
+ATOM   1242 C CG   . GLU B 1 34 ? 20.722  1.739   9.795  1.00 26.76 ? ? ? ? ? ? 34  GLU B CG   1 
+ATOM   1243 C CD   . GLU B 1 34 ? 20.801  2.877   8.814  1.00 34.63 ? ? ? ? ? ? 34  GLU B CD   1 
+ATOM   1244 O OE1  . GLU B 1 34 ? 21.217  2.616   7.682  1.00 43.75 ? ? ? ? ? ? 34  GLU B OE1  1 
+ATOM   1245 O OE2  . GLU B 1 34 ? 20.420  3.998   9.160  1.00 32.10 ? ? ? ? ? ? 34  GLU B OE2  1 
+ATOM   1246 H H    . GLU B 1 34 ? 19.139  0.709   11.757 1.00 15.00 ? ? ? ? ? ? 34  GLU B H    1 
+ATOM   1247 N N    . GLU B 1 35 ? 21.037  -1.752  8.535  1.00 17.85 ? ? ? ? ? ? 35  GLU B N    1 
+ATOM   1248 C CA   . GLU B 1 35 ? 22.295  -2.452  8.201  1.00 19.01 ? ? ? ? ? ? 35  GLU B CA   1 
+ATOM   1249 C C    . GLU B 1 35 ? 23.624  -1.752  8.500  1.00 20.56 ? ? ? ? ? ? 35  GLU B C    1 
+ATOM   1250 O O    . GLU B 1 35 ? 23.953  -0.712  7.941  1.00 22.63 ? ? ? ? ? ? 35  GLU B O    1 
+ATOM   1251 C CB   . GLU B 1 35 ? 22.267  -2.892  6.739  1.00 18.71 ? ? ? ? ? ? 35  GLU B CB   1 
+ATOM   1252 C CG   . GLU B 1 35 ? 23.137  -4.070  6.309  1.00 25.41 ? ? ? ? ? ? 35  GLU B CG   1 
+ATOM   1253 C CD   . GLU B 1 35 ? 23.127  -5.194  7.320  1.00 31.07 ? ? ? ? ? ? 35  GLU B CD   1 
+ATOM   1254 O OE1  . GLU B 1 35 ? 22.065  -5.751  7.614  1.00 33.01 ? ? ? ? ? ? 35  GLU B OE1  1 
+ATOM   1255 O OE2  . GLU B 1 35 ? 24.211  -5.505  7.809  1.00 33.12 ? ? ? ? ? ? 35  GLU B OE2  1 
+ATOM   1256 H H    . GLU B 1 35 ? 20.282  -1.708  7.888  1.00 15.00 ? ? ? ? ? ? 35  GLU B H    1 
+ATOM   1257 N N    . MET B 1 36 ? 24.359  -2.401  9.417  1.00 17.85 ? ? ? ? ? ? 36  MET B N    1 
+ATOM   1258 C CA   . MET B 1 36 ? 25.668  -1.889  9.802  1.00 16.22 ? ? ? ? ? ? 36  MET B CA   1 
+ATOM   1259 C C    . MET B 1 36 ? 26.715  -2.887  10.316 1.00 19.10 ? ? ? ? ? ? 36  MET B C    1 
+ATOM   1260 O O    . MET B 1 36 ? 26.436  -3.975  10.790 1.00 20.28 ? ? ? ? ? ? 36  MET B O    1 
+ATOM   1261 C CB   . MET B 1 36 ? 25.499  -0.745  10.786 1.00 18.45 ? ? ? ? ? ? 36  MET B CB   1 
+ATOM   1262 C CG   . MET B 1 36 ? 25.081  -1.138  12.201 1.00 21.13 ? ? ? ? ? ? 36  MET B CG   1 
+ATOM   1263 S SD   . MET B 1 36 ? 25.048  0.354   13.194 1.00 23.85 ? ? ? ? ? ? 36  MET B SD   1 
+ATOM   1264 C CE   . MET B 1 36 ? 23.662  1.119   12.338 1.00 23.44 ? ? ? ? ? ? 36  MET B CE   1 
+ATOM   1265 H H    . MET B 1 36 ? 23.929  -3.187  9.853  1.00 15.00 ? ? ? ? ? ? 36  MET B H    1 
+ATOM   1266 N N    . ASN B 1 37 ? 27.986  -2.485  10.207 1.00 22.03 ? ? ? ? ? ? 37  ASN B N    1 
+ATOM   1267 C CA   . ASN B 1 37 ? 28.949  -3.438  10.791 1.00 23.18 ? ? ? ? ? ? 37  ASN B CA   1 
+ATOM   1268 C C    . ASN B 1 37 ? 29.378  -3.126  12.225 1.00 19.96 ? ? ? ? ? ? 37  ASN B C    1 
+ATOM   1269 O O    . ASN B 1 37 ? 29.725  -2.007  12.566 1.00 20.91 ? ? ? ? ? ? 37  ASN B O    1 
+ATOM   1270 C CB   . ASN B 1 37 ? 30.132  -3.676  9.826  1.00 27.49 ? ? ? ? ? ? 37  ASN B CB   1 
+ATOM   1271 C CG   . ASN B 1 37 ? 30.702  -5.077  10.023 1.00 35.24 ? ? ? ? ? ? 37  ASN B CG   1 
+ATOM   1272 O OD1  . ASN B 1 37 ? 30.397  -5.788  10.963 1.00 41.93 ? ? ? ? ? ? 37  ASN B OD1  1 
+ATOM   1273 N ND2  . ASN B 1 37 ? 31.570  -5.480  9.113  1.00 36.98 ? ? ? ? ? ? 37  ASN B ND2  1 
+ATOM   1274 H H    . ASN B 1 37 ? 28.195  -1.569  9.874  1.00 15.00 ? ? ? ? ? ? 37  ASN B H    1 
+ATOM   1275 H HD21 . ASN B 1 37 ? 31.921  -6.393  9.305  1.00 15.00 ? ? ? ? ? ? 37  ASN B HD21 1 
+ATOM   1276 H HD22 . ASN B 1 37 ? 31.883  -4.926  8.350  1.00 15.00 ? ? ? ? ? ? 37  ASN B HD22 1 
+ATOM   1277 N N    . LEU B 1 38 ? 29.309  -4.142  13.064 1.00 16.38 ? ? ? ? ? ? 38  LEU B N    1 
+ATOM   1278 C CA   . LEU B 1 38 ? 29.572  -3.902  14.486 1.00 13.73 ? ? ? ? ? ? 38  LEU B CA   1 
+ATOM   1279 C C    . LEU B 1 38 ? 30.672  -4.815  15.041 1.00 16.59 ? ? ? ? ? ? 38  LEU B C    1 
+ATOM   1280 O O    . LEU B 1 38 ? 30.881  -5.966  14.639 1.00 18.31 ? ? ? ? ? ? 38  LEU B O    1 
+ATOM   1281 C CB   . LEU B 1 38 ? 28.261  -4.104  15.252 1.00 8.78  ? ? ? ? ? ? 38  LEU B CB   1 
+ATOM   1282 C CG   . LEU B 1 38 ? 27.534  -2.931  15.893 1.00 8.20  ? ? ? ? ? ? 38  LEU B CG   1 
+ATOM   1283 C CD1  . LEU B 1 38 ? 27.680  -1.620  15.152 1.00 6.79  ? ? ? ? ? ? 38  LEU B CD1  1 
+ATOM   1284 C CD2  . LEU B 1 38 ? 26.049  -3.255  16.082 1.00 9.67  ? ? ? ? ? ? 38  LEU B CD2  1 
+ATOM   1285 H H    . LEU B 1 38 ? 29.106  -5.046  12.686 1.00 15.00 ? ? ? ? ? ? 38  LEU B H    1 
+ATOM   1286 N N    . PRO B 1 39 ? 31.437  -4.284  16.011 1.00 16.54 ? ? ? ? ? ? 39  PRO B N    1 
+ATOM   1287 C CA   . PRO B 1 39 ? 32.392  -5.211  16.638 1.00 16.80 ? ? ? ? ? ? 39  PRO B CA   1 
+ATOM   1288 C C    . PRO B 1 39 ? 31.710  -6.381  17.333 1.00 18.98 ? ? ? ? ? ? 39  PRO B C    1 
+ATOM   1289 O O    . PRO B 1 39 ? 30.861  -6.185  18.187 1.00 23.65 ? ? ? ? ? ? 39  PRO B O    1 
+ATOM   1290 C CB   . PRO B 1 39 ? 33.194  -4.307  17.571 1.00 11.55 ? ? ? ? ? ? 39  PRO B CB   1 
+ATOM   1291 C CG   . PRO B 1 39 ? 32.285  -3.098  17.816 1.00 18.60 ? ? ? ? ? ? 39  PRO B CG   1 
+ATOM   1292 C CD   . PRO B 1 39 ? 31.499  -2.919  16.509 1.00 15.25 ? ? ? ? ? ? 39  PRO B CD   1 
+ATOM   1293 N N    . GLY B 1 40 ? 32.112  -7.602  16.940 1.00 19.65 ? ? ? ? ? ? 40  GLY B N    1 
+ATOM   1294 C CA   . GLY B 1 40 ? 31.768  -8.774  17.771 1.00 19.46 ? ? ? ? ? ? 40  GLY B CA   1 
+ATOM   1295 C C    . GLY B 1 40 ? 31.086  -10.008 17.131 1.00 19.70 ? ? ? ? ? ? 40  GLY B C    1 
+ATOM   1296 O O    . GLY B 1 40 ? 30.880  -10.132 15.928 1.00 16.77 ? ? ? ? ? ? 40  GLY B O    1 
+ATOM   1297 H H    . GLY B 1 40 ? 32.609  -7.655  16.081 1.00 15.00 ? ? ? ? ? ? 40  GLY B H    1 
+ATOM   1298 N N    . LYS B 1 41 ? 30.735  -10.942 18.032 1.00 22.02 ? ? ? ? ? ? 41  LYS B N    1 
+ATOM   1299 C CA   . LYS B 1 41 ? 29.912  -12.108 17.617 1.00 23.82 ? ? ? ? ? ? 41  LYS B CA   1 
+ATOM   1300 C C    . LYS B 1 41 ? 28.393  -11.915 17.692 1.00 21.29 ? ? ? ? ? ? 41  LYS B C    1 
+ATOM   1301 O O    . LYS B 1 41 ? 27.859  -11.242 18.567 1.00 25.33 ? ? ? ? ? ? 41  LYS B O    1 
+ATOM   1302 C CB   . LYS B 1 41 ? 30.291  -13.337 18.450 1.00 28.74 ? ? ? ? ? ? 41  LYS B CB   1 
+ATOM   1303 C CG   . LYS B 1 41 ? 31.518  -14.026 17.845 1.00 36.82 ? ? ? ? ? ? 41  LYS B CG   1 
+ATOM   1304 C CD   . LYS B 1 41 ? 32.275  -14.891 18.859 1.00 43.84 ? ? ? ? ? ? 41  LYS B CD   1 
+ATOM   1305 C CE   . LYS B 1 41 ? 33.584  -15.475 18.292 1.00 50.21 ? ? ? ? ? ? 41  LYS B CE   1 
+ATOM   1306 N NZ   . LYS B 1 41 ? 34.272  -16.305 19.307 1.00 53.29 ? ? ? ? ? ? 41  LYS B NZ   1 
+ATOM   1307 H H    . LYS B 1 41 ? 30.884  -10.710 18.991 1.00 15.00 ? ? ? ? ? ? 41  LYS B H    1 
+ATOM   1308 H HZ1  . LYS B 1 41 ? 34.471  -15.730 20.151 1.00 15.00 ? ? ? ? ? ? 41  LYS B HZ1  1 
+ATOM   1309 H HZ2  . LYS B 1 41 ? 33.664  -17.106 19.573 1.00 15.00 ? ? ? ? ? ? 41  LYS B HZ2  1 
+ATOM   1310 H HZ3  . LYS B 1 41 ? 35.165  -16.665 18.913 1.00 15.00 ? ? ? ? ? ? 41  LYS B HZ3  1 
+ATOM   1311 N N    . TRP B 1 42 ? 27.716  -12.539 16.733 1.00 17.46 ? ? ? ? ? ? 42  TRP B N    1 
+ATOM   1312 C CA   . TRP B 1 42 ? 26.251  -12.403 16.649 1.00 13.49 ? ? ? ? ? ? 42  TRP B CA   1 
+ATOM   1313 C C    . TRP B 1 42 ? 25.510  -13.703 16.324 1.00 12.15 ? ? ? ? ? ? 42  TRP B C    1 
+ATOM   1314 O O    . TRP B 1 42 ? 26.051  -14.654 15.782 1.00 14.95 ? ? ? ? ? ? 42  TRP B O    1 
+ATOM   1315 C CB   . TRP B 1 42 ? 25.920  -11.301 15.634 1.00 12.14 ? ? ? ? ? ? 42  TRP B CB   1 
+ATOM   1316 C CG   . TRP B 1 42 ? 26.433  -11.709 14.276 1.00 13.33 ? ? ? ? ? ? 42  TRP B CG   1 
+ATOM   1317 C CD1  . TRP B 1 42 ? 27.694  -11.399 13.751 1.00 11.85 ? ? ? ? ? ? 42  TRP B CD1  1 
+ATOM   1318 C CD2  . TRP B 1 42 ? 25.816  -12.577 13.295 1.00 13.96 ? ? ? ? ? ? 42  TRP B CD2  1 
+ATOM   1319 N NE1  . TRP B 1 42 ? 27.895  -12.010 12.555 1.00 15.10 ? ? ? ? ? ? 42  TRP B NE1  1 
+ATOM   1320 C CE2  . TRP B 1 42 ? 26.761  -12.752 12.231 1.00 16.59 ? ? ? ? ? ? 42  TRP B CE2  1 
+ATOM   1321 C CE3  . TRP B 1 42 ? 24.574  -13.230 13.225 1.00 15.64 ? ? ? ? ? ? 42  TRP B CE3  1 
+ATOM   1322 C CZ2  . TRP B 1 42 ? 26.437  -13.571 11.121 1.00 13.61 ? ? ? ? ? ? 42  TRP B CZ2  1 
+ATOM   1323 C CZ3  . TRP B 1 42 ? 24.267  -14.045 12.116 1.00 15.99 ? ? ? ? ? ? 42  TRP B CZ3  1 
+ATOM   1324 C CH2  . TRP B 1 42 ? 25.190  -14.212 11.063 1.00 13.09 ? ? ? ? ? ? 42  TRP B CH2  1 
+ATOM   1325 H H    . TRP B 1 42 ? 28.224  -13.083 16.070 1.00 15.00 ? ? ? ? ? ? 42  TRP B H    1 
+ATOM   1326 H HE1  . TRP B 1 42 ? 28.703  -11.932 12.009 1.00 15.00 ? ? ? ? ? ? 42  TRP B HE1  1 
+ATOM   1327 N N    . LYS B 1 43 ? 24.230  -13.726 16.645 1.00 14.76 ? ? ? ? ? ? 43  LYS B N    1 
+ATOM   1328 C CA   . LYS B 1 43 ? 23.372  -14.840 16.156 1.00 15.01 ? ? ? ? ? ? 43  LYS B CA   1 
+ATOM   1329 C C    . LYS B 1 43 ? 22.199  -14.340 15.321 1.00 11.60 ? ? ? ? ? ? 43  LYS B C    1 
+ATOM   1330 O O    . LYS B 1 43 ? 21.748  -13.221 15.518 1.00 8.57  ? ? ? ? ? ? 43  LYS B O    1 
+ATOM   1331 C CB   . LYS B 1 43 ? 22.767  -15.644 17.315 1.00 16.41 ? ? ? ? ? ? 43  LYS B CB   1 
+ATOM   1332 C CG   . LYS B 1 43 ? 23.607  -15.698 18.598 1.00 25.64 ? ? ? ? ? ? 43  LYS B CG   1 
+ATOM   1333 C CD   . LYS B 1 43 ? 22.793  -16.192 19.807 1.00 30.49 ? ? ? ? ? ? 43  LYS B CD   1 
+ATOM   1334 C CE   . LYS B 1 43 ? 23.348  -15.681 21.147 1.00 36.04 ? ? ? ? ? ? 43  LYS B CE   1 
+ATOM   1335 N NZ   . LYS B 1 43 ? 22.471  -16.056 22.271 1.00 38.16 ? ? ? ? ? ? 43  LYS B NZ   1 
+ATOM   1336 H H    . LYS B 1 43 ? 23.865  -12.950 17.161 1.00 15.00 ? ? ? ? ? ? 43  LYS B H    1 
+ATOM   1337 H HZ1  . LYS B 1 43 ? 22.222  -17.062 22.183 1.00 15.00 ? ? ? ? ? ? 43  LYS B HZ1  1 
+ATOM   1338 H HZ2  . LYS B 1 43 ? 22.986  -15.906 23.162 1.00 15.00 ? ? ? ? ? ? 43  LYS B HZ2  1 
+ATOM   1339 H HZ3  . LYS B 1 43 ? 21.605  -15.481 22.263 1.00 15.00 ? ? ? ? ? ? 43  LYS B HZ3  1 
+ATOM   1340 N N    . PRO B 1 44 ? 21.685  -15.153 14.386 1.00 11.50 ? ? ? ? ? ? 44  PRO B N    1 
+ATOM   1341 C CA   . PRO B 1 44 ? 20.414  -14.773 13.752 1.00 10.15 ? ? ? ? ? ? 44  PRO B CA   1 
+ATOM   1342 C C    . PRO B 1 44 ? 19.083  -15.026 14.525 1.00 14.71 ? ? ? ? ? ? 44  PRO B C    1 
+ATOM   1343 O O    . PRO B 1 44 ? 18.892  -15.789 15.474 1.00 15.94 ? ? ? ? ? ? 44  PRO B O    1 
+ATOM   1344 C CB   . PRO B 1 44 ? 20.520  -15.507 12.434 1.00 7.39  ? ? ? ? ? ? 44  PRO B CB   1 
+ATOM   1345 C CG   . PRO B 1 44 ? 21.262  -16.797 12.740 1.00 10.30 ? ? ? ? ? ? 44  PRO B CG   1 
+ATOM   1346 C CD   . PRO B 1 44 ? 22.250  -16.379 13.839 1.00 15.80 ? ? ? ? ? ? 44  PRO B CD   1 
+ATOM   1347 N N    . LYS B 1 45 ? 18.106  -14.284 14.016 1.00 14.12 ? ? ? ? ? ? 45  LYS B N    1 
+ATOM   1348 C CA   . LYS B 1 45 ? 16.794  -14.321 14.642 1.00 7.59  ? ? ? ? ? ? 45  LYS B CA   1 
+ATOM   1349 C C    . LYS B 1 45 ? 15.674  -14.033 13.602 1.00 10.68 ? ? ? ? ? ? 45  LYS B C    1 
+ATOM   1350 O O    . LYS B 1 45 ? 15.874  -13.253 12.677 1.00 13.93 ? ? ? ? ? ? 45  LYS B O    1 
+ATOM   1351 C CB   . LYS B 1 45 ? 16.948  -13.268 15.700 1.00 2.27  ? ? ? ? ? ? 45  LYS B CB   1 
+ATOM   1352 C CG   . LYS B 1 45 ? 16.151  -13.533 16.934 1.00 10.10 ? ? ? ? ? ? 45  LYS B CG   1 
+ATOM   1353 C CD   . LYS B 1 45 ? 15.901  -12.228 17.660 1.00 13.52 ? ? ? ? ? ? 45  LYS B CD   1 
+ATOM   1354 C CE   . LYS B 1 45 ? 14.845  -12.483 18.738 1.00 22.70 ? ? ? ? ? ? 45  LYS B CE   1 
+ATOM   1355 N NZ   . LYS B 1 45 ? 14.288  -11.214 19.244 1.00 24.26 ? ? ? ? ? ? 45  LYS B NZ   1 
+ATOM   1356 H H    . LYS B 1 45 ? 18.350  -13.597 13.327 1.00 15.00 ? ? ? ? ? ? 45  LYS B H    1 
+ATOM   1357 H HZ1  . LYS B 1 45 ? 13.969  -10.630 18.445 1.00 15.00 ? ? ? ? ? ? 45  LYS B HZ1  1 
+ATOM   1358 H HZ2  . LYS B 1 45 ? 13.480  -11.422 19.864 1.00 15.00 ? ? ? ? ? ? 45  LYS B HZ2  1 
+ATOM   1359 H HZ3  . LYS B 1 45 ? 15.017  -10.705 19.784 1.00 15.00 ? ? ? ? ? ? 45  LYS B HZ3  1 
+ATOM   1360 N N    . MET B 1 46 ? 14.490  -14.663 13.752 1.00 15.78 ? ? ? ? ? ? 46  MET B N    1 
+ATOM   1361 C CA   . MET B 1 46 ? 13.281  -14.132 13.037 1.00 13.78 ? ? ? ? ? ? 46  MET B CA   1 
+ATOM   1362 C C    . MET B 1 46 ? 12.336  -13.203 13.877 1.00 11.68 ? ? ? ? ? ? 46  MET B C    1 
+ATOM   1363 O O    . MET B 1 46 ? 11.738  -13.624 14.856 1.00 11.56 ? ? ? ? ? ? 46  MET B O    1 
+ATOM   1364 C CB   . MET B 1 46 ? 12.405  -15.249 12.457 1.00 7.23  ? ? ? ? ? ? 46  MET B CB   1 
+ATOM   1365 C CG   . MET B 1 46 ? 13.121  -16.153 11.481 1.00 10.18 ? ? ? ? ? ? 46  MET B CG   1 
+ATOM   1366 S SD   . MET B 1 46 ? 13.485  -15.302 9.972  1.00 15.69 ? ? ? ? ? ? 46  MET B SD   1 
+ATOM   1367 C CE   . MET B 1 46 ? 11.863  -15.290 9.206  1.00 8.69  ? ? ? ? ? ? 46  MET B CE   1 
+ATOM   1368 H H    . MET B 1 46 ? 14.423  -15.366 14.457 1.00 15.00 ? ? ? ? ? ? 46  MET B H    1 
+ATOM   1369 N N    . ILE B 1 47 ? 12.207  -11.923 13.471 1.00 11.05 ? ? ? ? ? ? 47  ILE B N    1 
+ATOM   1370 C CA   . ILE B 1 47 ? 11.224  -11.056 14.153 1.00 8.18  ? ? ? ? ? ? 47  ILE B CA   1 
+ATOM   1371 C C    . ILE B 1 47 ? 10.063  -10.567 13.256 1.00 6.17  ? ? ? ? ? ? 47  ILE B C    1 
+ATOM   1372 O O    . ILE B 1 47 ? 10.203  -10.268 12.071 1.00 4.21  ? ? ? ? ? ? 47  ILE B O    1 
+ATOM   1373 C CB   . ILE B 1 47 ? 11.868  -9.870  14.915 1.00 6.47  ? ? ? ? ? ? 47  ILE B CB   1 
+ATOM   1374 C CG1  . ILE B 1 47 ? 12.676  -8.934  14.035 1.00 8.49  ? ? ? ? ? ? 47  ILE B CG1  1 
+ATOM   1375 C CG2  . ILE B 1 47 ? 12.748  -10.294 16.084 1.00 2.00  ? ? ? ? ? ? 47  ILE B CG2  1 
+ATOM   1376 C CD1  . ILE B 1 47 ? 12.795  -7.565  14.730 1.00 7.40  ? ? ? ? ? ? 47  ILE B CD1  1 
+ATOM   1377 H H    . ILE B 1 47 ? 12.692  -11.654 12.636 1.00 15.00 ? ? ? ? ? ? 47  ILE B H    1 
+ATOM   1378 N N    . GLY B 1 48 ? 8.867   -10.542 13.860 1.00 7.20  ? ? ? ? ? ? 48  GLY B N    1 
+ATOM   1379 C CA   . GLY B 1 48 ? 7.681   -10.220 13.032 1.00 8.57  ? ? ? ? ? ? 48  GLY B CA   1 
+ATOM   1380 C C    . GLY B 1 48 ? 6.758   -9.082  13.466 1.00 9.75  ? ? ? ? ? ? 48  GLY B C    1 
+ATOM   1381 O O    . GLY B 1 48 ? 6.748   -8.612  14.598 1.00 8.98  ? ? ? ? ? ? 48  GLY B O    1 
+ATOM   1382 H H    . GLY B 1 48 ? 8.821   -10.741 14.834 1.00 15.00 ? ? ? ? ? ? 48  GLY B H    1 
+ATOM   1383 N N    . GLY B 1 49 ? 5.941   -8.656  12.514 1.00 13.64 ? ? ? ? ? ? 49  GLY B N    1 
+ATOM   1384 C CA   . GLY B 1 49 ? 4.937   -7.642  12.885 1.00 12.84 ? ? ? ? ? ? 49  GLY B CA   1 
+ATOM   1385 C C    . GLY B 1 49 ? 4.027   -7.270  11.734 1.00 15.22 ? ? ? ? ? ? 49  GLY B C    1 
+ATOM   1386 O O    . GLY B 1 49 ? 3.748   -8.129  10.915 1.00 18.27 ? ? ? ? ? ? 49  GLY B O    1 
+ATOM   1387 H H    . GLY B 1 49 ? 5.989   -9.057  11.606 1.00 15.00 ? ? ? ? ? ? 49  GLY B H    1 
+ATOM   1388 N N    . ILE B 1 50 ? 3.573   -6.002  11.639 1.00 13.68 ? ? ? ? ? ? 50  ILE B N    1 
+ATOM   1389 C CA   . ILE B 1 50 ? 2.706   -5.646  10.491 1.00 11.58 ? ? ? ? ? ? 50  ILE B CA   1 
+ATOM   1390 C C    . ILE B 1 50 ? 3.278   -6.090  9.113  1.00 13.86 ? ? ? ? ? ? 50  ILE B C    1 
+ATOM   1391 O O    . ILE B 1 50 ? 4.400   -5.782  8.730  1.00 20.94 ? ? ? ? ? ? 50  ILE B O    1 
+ATOM   1392 C CB   . ILE B 1 50 ? 2.409   -4.126  10.524 1.00 10.42 ? ? ? ? ? ? 50  ILE B CB   1 
+ATOM   1393 C CG1  . ILE B 1 50 ? 1.846   -3.670  11.872 1.00 7.91  ? ? ? ? ? ? 50  ILE B CG1  1 
+ATOM   1394 C CG2  . ILE B 1 50 ? 1.502   -3.590  9.395  1.00 2.54  ? ? ? ? ? ? 50  ILE B CG2  1 
+ATOM   1395 C CD1  . ILE B 1 50 ? 0.604   -4.431  12.287 1.00 8.46  ? ? ? ? ? ? 50  ILE B CD1  1 
+ATOM   1396 H H    . ILE B 1 50 ? 3.886   -5.334  12.323 1.00 15.00 ? ? ? ? ? ? 50  ILE B H    1 
+ATOM   1397 N N    . GLY B 1 51 ? 2.506   -6.887  8.376  1.00 12.85 ? ? ? ? ? ? 51  GLY B N    1 
+ATOM   1398 C CA   . GLY B 1 51 ? 3.070   -7.232  7.062  1.00 11.85 ? ? ? ? ? ? 51  GLY B CA   1 
+ATOM   1399 C C    . GLY B 1 51 ? 3.804   -8.561  7.004  1.00 11.64 ? ? ? ? ? ? 51  GLY B C    1 
+ATOM   1400 O O    . GLY B 1 51 ? 3.910   -9.207  5.975  1.00 13.97 ? ? ? ? ? ? 51  GLY B O    1 
+ATOM   1401 H H    . GLY B 1 51 ? 1.636   -7.226  8.725  1.00 15.00 ? ? ? ? ? ? 51  GLY B H    1 
+ATOM   1402 N N    . GLY B 1 52 ? 4.281   -8.956  8.192  1.00 10.16 ? ? ? ? ? ? 52  GLY B N    1 
+ATOM   1403 C CA   . GLY B 1 52 ? 5.063   -10.188 8.325  1.00 8.77  ? ? ? ? ? ? 52  GLY B CA   1 
+ATOM   1404 C C    . GLY B 1 52 ? 6.412   -10.082 9.085  1.00 10.56 ? ? ? ? ? ? 52  GLY B C    1 
+ATOM   1405 O O    . GLY B 1 52 ? 6.637   -9.230  9.933  1.00 11.23 ? ? ? ? ? ? 52  GLY B O    1 
+ATOM   1406 H H    . GLY B 1 52 ? 4.104   -8.383  8.992  1.00 15.00 ? ? ? ? ? ? 52  GLY B H    1 
+ATOM   1407 N N    . PHE B 1 53 ? 7.281   -11.045 8.747  1.00 11.07 ? ? ? ? ? ? 53  PHE B N    1 
+ATOM   1408 C CA   . PHE B 1 53 ? 8.617   -11.307 9.317  1.00 11.70 ? ? ? ? ? ? 53  PHE B CA   1 
+ATOM   1409 C C    . PHE B 1 53 ? 9.829   -10.842 8.488  1.00 15.80 ? ? ? ? ? ? 53  PHE B C    1 
+ATOM   1410 O O    . PHE B 1 53 ? 9.897   -11.013 7.274  1.00 18.07 ? ? ? ? ? ? 53  PHE B O    1 
+ATOM   1411 C CB   . PHE B 1 53 ? 8.808   -12.806 9.572  1.00 4.31  ? ? ? ? ? ? 53  PHE B CB   1 
+ATOM   1412 C CG   . PHE B 1 53 ? 8.086   -13.211 10.823 1.00 4.87  ? ? ? ? ? ? 53  PHE B CG   1 
+ATOM   1413 C CD1  . PHE B 1 53 ? 6.707   -13.481 10.761 1.00 6.81  ? ? ? ? ? ? 53  PHE B CD1  1 
+ATOM   1414 C CD2  . PHE B 1 53 ? 8.807   -13.338 12.023 1.00 2.00  ? ? ? ? ? ? 53  PHE B CD2  1 
+ATOM   1415 C CE1  . PHE B 1 53 ? 6.043   -13.950 11.908 1.00 10.37 ? ? ? ? ? ? 53  PHE B CE1  1 
+ATOM   1416 C CE2  . PHE B 1 53 ? 8.152   -13.838 13.157 1.00 4.35  ? ? ? ? ? ? 53  PHE B CE2  1 
+ATOM   1417 C CZ   . PHE B 1 53 ? 6.780   -14.160 13.088 1.00 4.36  ? ? ? ? ? ? 53  PHE B CZ   1 
+ATOM   1418 H H    . PHE B 1 53 ? 6.973   -11.592 7.970  1.00 15.00 ? ? ? ? ? ? 53  PHE B H    1 
+ATOM   1419 N N    . ILE B 1 54 ? 10.807  -10.278 9.234  1.00 16.52 ? ? ? ? ? ? 54  ILE B N    1 
+ATOM   1420 C CA   . ILE B 1 54 ? 12.170  -10.098 8.704  1.00 10.33 ? ? ? ? ? ? 54  ILE B CA   1 
+ATOM   1421 C C    . ILE B 1 54 ? 13.260  -10.938 9.408  1.00 9.77  ? ? ? ? ? ? 54  ILE B C    1 
+ATOM   1422 O O    . ILE B 1 54 ? 13.132  -11.362 10.558 1.00 7.99  ? ? ? ? ? ? 54  ILE B O    1 
+ATOM   1423 C CB   . ILE B 1 54 ? 12.572  -8.613  8.634  1.00 6.25  ? ? ? ? ? ? 54  ILE B CB   1 
+ATOM   1424 C CG1  . ILE B 1 54 ? 12.653  -7.928  10.004 1.00 9.81  ? ? ? ? ? ? 54  ILE B CG1  1 
+ATOM   1425 C CG2  . ILE B 1 54 ? 11.639  -7.857  7.703  1.00 2.00  ? ? ? ? ? ? 54  ILE B CG2  1 
+ATOM   1426 C CD1  . ILE B 1 54 ? 13.384  -6.579  9.991  1.00 2.88  ? ? ? ? ? ? 54  ILE B CD1  1 
+ATOM   1427 H H    . ILE B 1 54 ? 10.591  -10.082 10.192 1.00 15.00 ? ? ? ? ? ? 54  ILE B H    1 
+ATOM   1428 N N    . LYS B 1 55 ? 14.367  -11.147 8.652  1.00 10.99 ? ? ? ? ? ? 55  LYS B N    1 
+ATOM   1429 C CA   . LYS B 1 55 ? 15.595  -11.645 9.329  1.00 10.11 ? ? ? ? ? ? 55  LYS B CA   1 
+ATOM   1430 C C    . LYS B 1 55 ? 16.630  -10.591 9.723  1.00 5.92  ? ? ? ? ? ? 55  LYS B C    1 
+ATOM   1431 O O    . LYS B 1 55 ? 16.878  -9.611  9.044  1.00 6.28  ? ? ? ? ? ? 55  LYS B O    1 
+ATOM   1432 C CB   . LYS B 1 55 ? 16.267  -12.792 8.562  1.00 12.08 ? ? ? ? ? ? 55  LYS B CB   1 
+ATOM   1433 C CG   . LYS B 1 55 ? 17.209  -13.621 9.428  1.00 18.95 ? ? ? ? ? ? 55  LYS B CG   1 
+ATOM   1434 C CD   . LYS B 1 55 ? 17.995  -14.639 8.595  1.00 26.21 ? ? ? ? ? ? 55  LYS B CD   1 
+ATOM   1435 C CE   . LYS B 1 55 ? 19.344  -14.978 9.238  1.00 30.94 ? ? ? ? ? ? 55  LYS B CE   1 
+ATOM   1436 N NZ   . LYS B 1 55 ? 20.154  -15.900 8.409  1.00 35.50 ? ? ? ? ? ? 55  LYS B NZ   1 
+ATOM   1437 H H    . LYS B 1 55 ? 14.363  -10.794 7.720  1.00 15.00 ? ? ? ? ? ? 55  LYS B H    1 
+ATOM   1438 H HZ1  . LYS B 1 55 ? 19.567  -16.713 8.131  1.00 15.00 ? ? ? ? ? ? 55  LYS B HZ1  1 
+ATOM   1439 H HZ2  . LYS B 1 55 ? 20.484  -15.400 7.560  1.00 15.00 ? ? ? ? ? ? 55  LYS B HZ2  1 
+ATOM   1440 H HZ3  . LYS B 1 55 ? 20.969  -16.233 8.962  1.00 15.00 ? ? ? ? ? ? 55  LYS B HZ3  1 
+ATOM   1441 N N    . VAL B 1 56 ? 17.170  -10.858 10.902 1.00 8.08  ? ? ? ? ? ? 56  VAL B N    1 
+ATOM   1442 C CA   . VAL B 1 56 ? 17.925  -9.967  11.800 1.00 8.36  ? ? ? ? ? ? 56  VAL B CA   1 
+ATOM   1443 C C    . VAL B 1 56 ? 19.180  -10.675 12.405 1.00 9.26  ? ? ? ? ? ? 56  VAL B C    1 
+ATOM   1444 O O    . VAL B 1 56 ? 19.237  -11.905 12.504 1.00 10.25 ? ? ? ? ? ? 56  VAL B O    1 
+ATOM   1445 C CB   . VAL B 1 56 ? 16.825  -9.604  12.832 1.00 11.67 ? ? ? ? ? ? 56  VAL B CB   1 
+ATOM   1446 C CG1  . VAL B 1 56 ? 17.084  -9.976  14.294 1.00 12.60 ? ? ? ? ? ? 56  VAL B CG1  1 
+ATOM   1447 C CG2  . VAL B 1 56 ? 16.255  -8.214  12.568 1.00 14.41 ? ? ? ? ? ? 56  VAL B CG2  1 
+ATOM   1448 H H    . VAL B 1 56 ? 16.866  -11.733 11.281 1.00 15.00 ? ? ? ? ? ? 56  VAL B H    1 
+ATOM   1449 N N    . ARG B 1 57 ? 20.168  -9.866  12.832 1.00 8.70  ? ? ? ? ? ? 57  ARG B N    1 
+ATOM   1450 C CA   . ARG B 1 57 ? 21.337  -10.349 13.610 1.00 10.33 ? ? ? ? ? ? 57  ARG B CA   1 
+ATOM   1451 C C    . ARG B 1 57 ? 21.395  -9.718  14.992 1.00 10.16 ? ? ? ? ? ? 57  ARG B C    1 
+ATOM   1452 O O    . ARG B 1 57 ? 21.362  -8.504  15.149 1.00 9.24  ? ? ? ? ? ? 57  ARG B O    1 
+ATOM   1453 C CB   . ARG B 1 57 ? 22.727  -10.090 12.937 1.00 8.35  ? ? ? ? ? ? 57  ARG B CB   1 
+ATOM   1454 C CG   . ARG B 1 57 ? 22.713  -10.404 11.425 1.00 13.65 ? ? ? ? ? ? 57  ARG B CG   1 
+ATOM   1455 C CD   . ARG B 1 57 ? 24.024  -10.465 10.619 1.00 11.84 ? ? ? ? ? ? 57  ARG B CD   1 
+ATOM   1456 N NE   . ARG B 1 57 ? 24.804  -9.225  10.674 1.00 16.18 ? ? ? ? ? ? 57  ARG B NE   1 
+ATOM   1457 C CZ   . ARG B 1 57 ? 24.649  -8.242  9.749  1.00 22.99 ? ? ? ? ? ? 57  ARG B CZ   1 
+ATOM   1458 N NH1  . ARG B 1 57 ? 23.787  -8.366  8.737  1.00 24.07 ? ? ? ? ? ? 57  ARG B NH1  1 
+ATOM   1459 N NH2  . ARG B 1 57 ? 25.371  -7.121  9.840  1.00 19.42 ? ? ? ? ? ? 57  ARG B NH2  1 
+ATOM   1460 H H    . ARG B 1 57 ? 20.044  -8.904  12.610 1.00 15.00 ? ? ? ? ? ? 57  ARG B H    1 
+ATOM   1461 H HE   . ARG B 1 57 ? 25.451  -9.064  11.420 1.00 15.00 ? ? ? ? ? ? 57  ARG B HE   1 
+ATOM   1462 H HH11 . ARG B 1 57 ? 23.234  -9.194  8.644  1.00 15.00 ? ? ? ? ? ? 57  ARG B HH11 1 
+ATOM   1463 H HH12 . ARG B 1 57 ? 23.691  -7.628  8.068  1.00 15.00 ? ? ? ? ? ? 57  ARG B HH12 1 
+ATOM   1464 H HH21 . ARG B 1 57 ? 26.017  -7.011  10.597 1.00 15.00 ? ? ? ? ? ? 57  ARG B HH21 1 
+ATOM   1465 H HH22 . ARG B 1 57 ? 25.270  -6.397  9.158  1.00 15.00 ? ? ? ? ? ? 57  ARG B HH22 1 
+ATOM   1466 N N    . GLN B 1 58 ? 21.486  -10.570 15.988 1.00 7.03  ? ? ? ? ? ? 58  GLN B N    1 
+ATOM   1467 C CA   . GLN B 1 58 ? 21.592  -10.082 17.357 1.00 10.22 ? ? ? ? ? ? 58  GLN B CA   1 
+ATOM   1468 C C    . GLN B 1 58 ? 22.996  -9.771  17.916 1.00 13.31 ? ? ? ? ? ? 58  GLN B C    1 
+ATOM   1469 O O    . GLN B 1 58 ? 23.802  -10.678 18.113 1.00 16.89 ? ? ? ? ? ? 58  GLN B O    1 
+ATOM   1470 C CB   . GLN B 1 58 ? 20.886  -11.120 18.237 1.00 12.64 ? ? ? ? ? ? 58  GLN B CB   1 
+ATOM   1471 C CG   . GLN B 1 58 ? 21.070  -10.886 19.729 1.00 17.77 ? ? ? ? ? ? 58  GLN B CG   1 
+ATOM   1472 C CD   . GLN B 1 58 ? 20.058  -11.736 20.440 1.00 25.70 ? ? ? ? ? ? 58  GLN B CD   1 
+ATOM   1473 O OE1  . GLN B 1 58 ? 19.913  -12.907 20.192 1.00 33.64 ? ? ? ? ? ? 58  GLN B OE1  1 
+ATOM   1474 N NE2  . GLN B 1 58 ? 19.283  -11.126 21.315 1.00 30.17 ? ? ? ? ? ? 58  GLN B NE2  1 
+ATOM   1475 H H    . GLN B 1 58 ? 21.408  -11.533 15.773 1.00 15.00 ? ? ? ? ? ? 58  GLN B H    1 
+ATOM   1476 H HE21 . GLN B 1 58 ? 18.621  -11.771 21.684 1.00 15.00 ? ? ? ? ? ? 58  GLN B HE21 1 
+ATOM   1477 H HE22 . GLN B 1 58 ? 19.338  -10.167 21.559 1.00 15.00 ? ? ? ? ? ? 58  GLN B HE22 1 
+ATOM   1478 N N    . TYR B 1 59 ? 23.236  -8.475  18.241 1.00 11.16 ? ? ? ? ? ? 59  TYR B N    1 
+ATOM   1479 C CA   . TYR B 1 59 ? 24.436  -8.173  19.042 1.00 7.33  ? ? ? ? ? ? 59  TYR B CA   1 
+ATOM   1480 C C    . TYR B 1 59 ? 24.160  -7.804  20.484 1.00 7.47  ? ? ? ? ? ? 59  TYR B C    1 
+ATOM   1481 O O    . TYR B 1 59 ? 23.241  -7.060  20.840 1.00 10.58 ? ? ? ? ? ? 59  TYR B O    1 
+ATOM   1482 C CB   . TYR B 1 59 ? 25.371  -7.105  18.436 1.00 4.61  ? ? ? ? ? ? 59  TYR B CB   1 
+ATOM   1483 C CG   . TYR B 1 59 ? 25.778  -7.327  16.992 1.00 2.00  ? ? ? ? ? ? 59  TYR B CG   1 
+ATOM   1484 C CD1  . TYR B 1 59 ? 24.840  -7.147  15.954 1.00 3.44  ? ? ? ? ? ? 59  TYR B CD1  1 
+ATOM   1485 C CD2  . TYR B 1 59 ? 27.113  -7.657  16.698 1.00 2.40  ? ? ? ? ? ? 59  TYR B CD2  1 
+ATOM   1486 C CE1  . TYR B 1 59 ? 25.261  -7.249  14.608 1.00 7.27  ? ? ? ? ? ? 59  TYR B CE1  1 
+ATOM   1487 C CE2  . TYR B 1 59 ? 27.540  -7.767  15.353 1.00 2.54  ? ? ? ? ? ? 59  TYR B CE2  1 
+ATOM   1488 C CZ   . TYR B 1 59 ? 26.618  -7.530  14.311 1.00 7.43  ? ? ? ? ? ? 59  TYR B CZ   1 
+ATOM   1489 O OH   . TYR B 1 59 ? 27.042  -7.529  12.985 1.00 11.55 ? ? ? ? ? ? 59  TYR B OH   1 
+ATOM   1490 H H    . TYR B 1 59 ? 22.548  -7.789  17.999 1.00 15.00 ? ? ? ? ? ? 59  TYR B H    1 
+ATOM   1491 H HH   . TYR B 1 59 ? 27.983  -7.657  12.954 1.00 15.00 ? ? ? ? ? ? 59  TYR B HH   1 
+ATOM   1492 N N    . ASP B 1 60 ? 25.010  -8.383  21.321 1.00 5.52  ? ? ? ? ? ? 60  ASP B N    1 
+ATOM   1493 C CA   . ASP B 1 60 ? 24.952  -8.043  22.752 1.00 11.07 ? ? ? ? ? ? 60  ASP B CA   1 
+ATOM   1494 C C    . ASP B 1 60 ? 25.991  -7.060  23.263 1.00 13.43 ? ? ? ? ? ? 60  ASP B C    1 
+ATOM   1495 O O    . ASP B 1 60 ? 27.047  -6.935  22.676 1.00 20.73 ? ? ? ? ? ? 60  ASP B O    1 
+ATOM   1496 C CB   . ASP B 1 60 ? 25.082  -9.282  23.617 1.00 15.28 ? ? ? ? ? ? 60  ASP B CB   1 
+ATOM   1497 C CG   . ASP B 1 60 ? 23.954  -10.241 23.296 1.00 18.44 ? ? ? ? ? ? 60  ASP B CG   1 
+ATOM   1498 O OD1  . ASP B 1 60 ? 22.860  -9.744  23.015 1.00 16.85 ? ? ? ? ? ? 60  ASP B OD1  1 
+ATOM   1499 O OD2  . ASP B 1 60 ? 24.181  -11.465 23.320 1.00 19.95 ? ? ? ? ? ? 60  ASP B OD2  1 
+ATOM   1500 H H    . ASP B 1 60 ? 25.741  -8.939  20.927 1.00 15.00 ? ? ? ? ? ? 60  ASP B H    1 
+ATOM   1501 N N    . GLN B 1 61 ? 25.680  -6.359  24.359 1.00 11.99 ? ? ? ? ? ? 61  GLN B N    1 
+ATOM   1502 C CA   . GLN B 1 61 ? 26.655  -5.387  24.929 1.00 14.03 ? ? ? ? ? ? 61  GLN B CA   1 
+ATOM   1503 C C    . GLN B 1 61 ? 27.100  -4.131  24.148 1.00 12.65 ? ? ? ? ? ? 61  GLN B C    1 
+ATOM   1504 O O    . GLN B 1 61 ? 28.092  -3.460  24.385 1.00 9.03  ? ? ? ? ? ? 61  GLN B O    1 
+ATOM   1505 C CB   . GLN B 1 61 ? 27.843  -6.114  25.593 1.00 24.34 ? ? ? ? ? ? 61  GLN B CB   1 
+ATOM   1506 C CG   . GLN B 1 61 ? 27.531  -6.962  26.835 1.00 35.39 ? ? ? ? ? ? 61  GLN B CG   1 
+ATOM   1507 C CD   . GLN B 1 61 ? 26.983  -6.063  27.946 1.00 47.74 ? ? ? ? ? ? 61  GLN B CD   1 
+ATOM   1508 O OE1  . GLN B 1 61 ? 26.140  -5.195  27.786 1.00 51.02 ? ? ? ? ? ? 61  GLN B OE1  1 
+ATOM   1509 N NE2  . GLN B 1 61 ? 27.471  -6.306  29.148 1.00 55.07 ? ? ? ? ? ? 61  GLN B NE2  1 
+ATOM   1510 H H    . GLN B 1 61 ? 24.795  -6.513  24.791 1.00 15.00 ? ? ? ? ? ? 61  GLN B H    1 
+ATOM   1511 H HE21 . GLN B 1 61 ? 27.031  -5.678  29.788 1.00 15.00 ? ? ? ? ? ? 61  GLN B HE21 1 
+ATOM   1512 H HE22 . GLN B 1 61 ? 28.160  -6.986  29.364 1.00 15.00 ? ? ? ? ? ? 61  GLN B HE22 1 
+ATOM   1513 N N    . ILE B 1 62 ? 26.251  -3.796  23.179 1.00 15.70 ? ? ? ? ? ? 62  ILE B N    1 
+ATOM   1514 C CA   . ILE B 1 62 ? 26.481  -2.555  22.443 1.00 12.03 ? ? ? ? ? ? 62  ILE B CA   1 
+ATOM   1515 C C    . ILE B 1 62 ? 26.180  -1.354  23.300 1.00 14.39 ? ? ? ? ? ? 62  ILE B C    1 
+ATOM   1516 O O    . ILE B 1 62 ? 25.092  -1.272  23.856 1.00 12.23 ? ? ? ? ? ? 62  ILE B O    1 
+ATOM   1517 C CB   . ILE B 1 62 ? 25.600  -2.457  21.182 1.00 5.49  ? ? ? ? ? ? 62  ILE B CB   1 
+ATOM   1518 C CG1  . ILE B 1 62 ? 25.559  -3.776  20.432 1.00 5.59  ? ? ? ? ? ? 62  ILE B CG1  1 
+ATOM   1519 C CG2  . ILE B 1 62 ? 26.128  -1.327  20.278 1.00 3.31  ? ? ? ? ? ? 62  ILE B CG2  1 
+ATOM   1520 C CD1  . ILE B 1 62 ? 26.921  -4.324  19.958 1.00 7.41  ? ? ? ? ? ? 62  ILE B CD1  1 
+ATOM   1521 H H    . ILE B 1 62 ? 25.381  -4.278  23.102 1.00 15.00 ? ? ? ? ? ? 62  ILE B H    1 
+ATOM   1522 N N    . PRO B 1 63 ? 27.164  -0.428  23.385 1.00 15.61 ? ? ? ? ? ? 63  PRO B N    1 
+ATOM   1523 C CA   . PRO B 1 63 ? 26.906  0.898   23.941 1.00 13.48 ? ? ? ? ? ? 63  PRO B CA   1 
+ATOM   1524 C C    . PRO B 1 63 ? 26.293  1.795   22.909 1.00 13.82 ? ? ? ? ? ? 63  PRO B C    1 
+ATOM   1525 O O    . PRO B 1 63 ? 26.734  1.853   21.766 1.00 15.11 ? ? ? ? ? ? 63  PRO B O    1 
+ATOM   1526 C CB   . PRO B 1 63 ? 28.303  1.391   24.340 1.00 14.26 ? ? ? ? ? ? 63  PRO B CB   1 
+ATOM   1527 C CG   . PRO B 1 63 ? 29.197  0.154   24.279 1.00 19.67 ? ? ? ? ? ? 63  PRO B CG   1 
+ATOM   1528 C CD   . PRO B 1 63 ? 28.572  -0.618  23.111 1.00 19.48 ? ? ? ? ? ? 63  PRO B CD   1 
+ATOM   1529 N N    . VAL B 1 64 ? 25.233  2.488   23.357 1.00 14.77 ? ? ? ? ? ? 64  VAL B N    1 
+ATOM   1530 C CA   . VAL B 1 64 ? 24.634  3.508   22.485 1.00 13.40 ? ? ? ? ? ? 64  VAL B CA   1 
+ATOM   1531 C C    . VAL B 1 64 ? 24.339  4.803   23.230 1.00 15.46 ? ? ? ? ? ? 64  VAL B C    1 
+ATOM   1532 O O    . VAL B 1 64 ? 23.944  4.810   24.387 1.00 16.60 ? ? ? ? ? ? 64  VAL B O    1 
+ATOM   1533 C CB   . VAL B 1 64 ? 23.501  2.988   21.503 1.00 11.21 ? ? ? ? ? ? 64  VAL B CB   1 
+ATOM   1534 C CG1  . VAL B 1 64 ? 22.926  1.611   21.779 1.00 3.55  ? ? ? ? ? ? 64  VAL B CG1  1 
+ATOM   1535 C CG2  . VAL B 1 64 ? 22.439  4.014   21.112 1.00 8.00  ? ? ? ? ? ? 64  VAL B CG2  1 
+ATOM   1536 H H    . VAL B 1 64 ? 24.918  2.327   24.293 1.00 15.00 ? ? ? ? ? ? 64  VAL B H    1 
+ATOM   1537 N N    . GLU B 1 65 ? 24.606  5.911   22.539 1.00 16.43 ? ? ? ? ? ? 65  GLU B N    1 
+ATOM   1538 C CA   . GLU B 1 65 ? 24.175  7.152   23.161 1.00 18.66 ? ? ? ? ? ? 65  GLU B CA   1 
+ATOM   1539 C C    . GLU B 1 65 ? 22.979  7.838   22.511 1.00 19.98 ? ? ? ? ? ? 65  GLU B C    1 
+ATOM   1540 O O    . GLU B 1 65 ? 22.969  8.218   21.351 1.00 20.05 ? ? ? ? ? ? 65  GLU B O    1 
+ATOM   1541 C CB   . GLU B 1 65 ? 25.336  8.115   23.378 1.00 21.70 ? ? ? ? ? ? 65  GLU B CB   1 
+ATOM   1542 C CG   . GLU B 1 65 ? 24.919  9.208   24.341 1.00 29.65 ? ? ? ? ? ? 65  GLU B CG   1 
+ATOM   1543 C CD   . GLU B 1 65 ? 26.083  10.070  24.736 1.00 36.74 ? ? ? ? ? ? 65  GLU B CD   1 
+ATOM   1544 O OE1  . GLU B 1 65 ? 26.320  11.055  24.038 1.00 38.38 ? ? ? ? ? ? 65  GLU B OE1  1 
+ATOM   1545 O OE2  . GLU B 1 65 ? 26.723  9.772   25.754 1.00 42.36 ? ? ? ? ? ? 65  GLU B OE2  1 
+ATOM   1546 H H    . GLU B 1 65 ? 25.013  5.841   21.629 1.00 15.00 ? ? ? ? ? ? 65  GLU B H    1 
+ATOM   1547 N N    . ILE B 1 66 ? 21.940  7.962   23.333 1.00 18.67 ? ? ? ? ? ? 66  ILE B N    1 
+ATOM   1548 C CA   . ILE B 1 66 ? 20.655  8.450   22.838 1.00 21.20 ? ? ? ? ? ? 66  ILE B CA   1 
+ATOM   1549 C C    . ILE B 1 66 ? 20.204  9.728   23.515 1.00 22.01 ? ? ? ? ? ? 66  ILE B C    1 
+ATOM   1550 O O    . ILE B 1 66 ? 20.030  9.800   24.731 1.00 17.93 ? ? ? ? ? ? 66  ILE B O    1 
+ATOM   1551 C CB   . ILE B 1 66 ? 19.633  7.322   22.954 1.00 29.17 ? ? ? ? ? ? 66  ILE B CB   1 
+ATOM   1552 C CG1  . ILE B 1 66 ? 18.184  7.765   22.953 1.00 29.67 ? ? ? ? ? ? 66  ILE B CG1  1 
+ATOM   1553 C CG2  . ILE B 1 66 ? 19.883  6.414   24.176 1.00 36.07 ? ? ? ? ? ? 66  ILE B CG2  1 
+ATOM   1554 C CD1  . ILE B 1 66 ? 17.378  6.470   22.919 1.00 37.39 ? ? ? ? ? ? 66  ILE B CD1  1 
+ATOM   1555 H H    . ILE B 1 66 ? 22.084  7.662   24.277 1.00 15.00 ? ? ? ? ? ? 66  ILE B H    1 
+ATOM   1556 N N    . CYS B 1 67 ? 20.130  10.773  22.653 1.00 21.67 ? ? ? ? ? ? 67  CYS B N    1 
+ATOM   1557 C CA   . CYS B 1 67 ? 19.868  12.129  23.183 1.00 24.86 ? ? ? ? ? ? 67  CYS B CA   1 
+ATOM   1558 C C    . CYS B 1 67 ? 20.683  12.628  24.398 1.00 27.18 ? ? ? ? ? ? 67  CYS B C    1 
+ATOM   1559 O O    . CYS B 1 67 ? 20.158  13.217  25.331 1.00 32.07 ? ? ? ? ? ? 67  CYS B O    1 
+ATOM   1560 C CB   . CYS B 1 67 ? 18.379  12.323  23.536 1.00 26.01 ? ? ? ? ? ? 67  CYS B CB   1 
+ATOM   1561 S SG   . CYS B 1 67 ? 17.441  13.262  22.312 1.00 31.34 ? ? ? ? ? ? 67  CYS B SG   1 
+ATOM   1562 H H    . CYS B 1 67 ? 20.189  10.569  21.672 1.00 15.00 ? ? ? ? ? ? 67  CYS B H    1 
+ATOM   1563 N N    . GLY B 1 68 ? 21.999  12.356  24.407 1.00 25.32 ? ? ? ? ? ? 68  GLY B N    1 
+ATOM   1564 C CA   . GLY B 1 68 ? 22.716  12.679  25.663 1.00 19.59 ? ? ? ? ? ? 68  GLY B CA   1 
+ATOM   1565 C C    . GLY B 1 68 ? 22.794  11.604  26.757 1.00 19.67 ? ? ? ? ? ? 68  GLY B C    1 
+ATOM   1566 O O    . GLY B 1 68 ? 23.457  11.726  27.772 1.00 20.47 ? ? ? ? ? ? 68  GLY B O    1 
+ATOM   1567 H H    . GLY B 1 68 ? 22.406  11.891  23.626 1.00 15.00 ? ? ? ? ? ? 68  GLY B H    1 
+ATOM   1568 N N    . HIS B 1 69 ? 22.110  10.491  26.512 1.00 19.22 ? ? ? ? ? ? 69  HIS B N    1 
+ATOM   1569 C CA   . HIS B 1 69 ? 22.143  9.499   27.575 1.00 21.19 ? ? ? ? ? ? 69  HIS B CA   1 
+ATOM   1570 C C    . HIS B 1 69 ? 22.852  8.196   27.168 1.00 23.33 ? ? ? ? ? ? 69  HIS B C    1 
+ATOM   1571 O O    . HIS B 1 69 ? 22.624  7.632   26.113 1.00 25.34 ? ? ? ? ? ? 69  HIS B O    1 
+ATOM   1572 C CB   . HIS B 1 69 ? 20.703  9.191   28.092 1.00 25.56 ? ? ? ? ? ? 69  HIS B CB   1 
+ATOM   1573 C CG   . HIS B 1 69 ? 19.843  10.386  28.515 1.00 28.62 ? ? ? ? ? ? 69  HIS B CG   1 
+ATOM   1574 N ND1  . HIS B 1 69 ? 19.325  10.554  29.754 1.00 28.41 ? ? ? ? ? ? 69  HIS B ND1  1 
+ATOM   1575 C CD2  . HIS B 1 69 ? 19.453  11.490  27.750 1.00 30.83 ? ? ? ? ? ? 69  HIS B CD2  1 
+ATOM   1576 C CE1  . HIS B 1 69 ? 18.641  11.738  29.777 1.00 30.39 ? ? ? ? ? ? 69  HIS B CE1  1 
+ATOM   1577 N NE2  . HIS B 1 69 ? 18.726  12.315  28.538 1.00 33.59 ? ? ? ? ? ? 69  HIS B NE2  1 
+ATOM   1578 H H    . HIS B 1 69 ? 21.463  10.446  25.757 1.00 15.00 ? ? ? ? ? ? 69  HIS B H    1 
+ATOM   1579 H HD1  . HIS B 1 69 ? 19.357  9.932   30.504 1.00 15.00 ? ? ? ? ? ? 69  HIS B HD1  1 
+ATOM   1580 N N    . LYS B 1 70 ? 23.683  7.692   28.070 1.00 26.10 ? ? ? ? ? ? 70  LYS B N    1 
+ATOM   1581 C CA   . LYS B 1 70 ? 24.147  6.296   27.941 1.00 26.44 ? ? ? ? ? ? 70  LYS B CA   1 
+ATOM   1582 C C    . LYS B 1 70 ? 23.153  5.138   28.154 1.00 24.20 ? ? ? ? ? ? 70  LYS B C    1 
+ATOM   1583 O O    . LYS B 1 70 ? 22.630  4.904   29.238 1.00 22.46 ? ? ? ? ? ? 70  LYS B O    1 
+ATOM   1584 C CB   . LYS B 1 70 ? 25.305  5.947   28.897 1.00 32.97 ? ? ? ? ? ? 70  LYS B CB   1 
+ATOM   1585 C CG   . LYS B 1 70 ? 25.920  7.049   29.766 1.00 45.39 ? ? ? ? ? ? 70  LYS B CG   1 
+ATOM   1586 C CD   . LYS B 1 70 ? 27.070  7.863   29.144 1.00 55.83 ? ? ? ? ? ? 70  LYS B CD   1 
+ATOM   1587 C CE   . LYS B 1 70 ? 27.628  8.851   30.192 1.00 61.60 ? ? ? ? ? ? 70  LYS B CE   1 
+ATOM   1588 N NZ   . LYS B 1 70 ? 29.049  9.144   29.936 1.00 66.82 ? ? ? ? ? ? 70  LYS B NZ   1 
+ATOM   1589 H H    . LYS B 1 70 ? 23.780  8.222   28.908 1.00 15.00 ? ? ? ? ? ? 70  LYS B H    1 
+ATOM   1590 H HZ1  . LYS B 1 70 ? 29.401  8.506   29.193 1.00 15.00 ? ? ? ? ? ? 70  LYS B HZ1  1 
+ATOM   1591 H HZ2  . LYS B 1 70 ? 29.168  10.130  29.630 1.00 15.00 ? ? ? ? ? ? 70  LYS B HZ2  1 
+ATOM   1592 H HZ3  . LYS B 1 70 ? 29.597  8.979   30.806 1.00 15.00 ? ? ? ? ? ? 70  LYS B HZ3  1 
+ATOM   1593 N N    . ALA B 1 71 ? 23.009  4.349   27.090 1.00 21.63 ? ? ? ? ? ? 71  ALA B N    1 
+ATOM   1594 C CA   . ALA B 1 71 ? 22.576  2.978   27.368 1.00 18.01 ? ? ? ? ? ? 71  ALA B CA   1 
+ATOM   1595 C C    . ALA B 1 71 ? 23.596  1.930   26.894 1.00 16.20 ? ? ? ? ? ? 71  ALA B C    1 
+ATOM   1596 O O    . ALA B 1 71 ? 24.524  2.199   26.131 1.00 17.84 ? ? ? ? ? ? 71  ALA B O    1 
+ATOM   1597 C CB   . ALA B 1 71 ? 21.223  2.724   26.702 1.00 15.87 ? ? ? ? ? ? 71  ALA B CB   1 
+ATOM   1598 H H    . ALA B 1 71 ? 23.336  4.643   26.191 1.00 15.00 ? ? ? ? ? ? 71  ALA B H    1 
+ATOM   1599 N N    . ILE B 1 72 ? 23.382  0.708   27.363 1.00 13.59 ? ? ? ? ? ? 72  ILE B N    1 
+ATOM   1600 C CA   . ILE B 1 72 ? 24.104  -0.478  26.873 1.00 15.46 ? ? ? ? ? ? 72  ILE B CA   1 
+ATOM   1601 C C    . ILE B 1 72 ? 23.229  -1.722  26.797 1.00 13.71 ? ? ? ? ? ? 72  ILE B C    1 
+ATOM   1602 O O    . ILE B 1 72 ? 22.621  -2.213  27.750 1.00 16.33 ? ? ? ? ? ? 72  ILE B O    1 
+ATOM   1603 C CB   . ILE B 1 72 ? 25.348  -0.855  27.715 1.00 20.10 ? ? ? ? ? ? 72  ILE B CB   1 
+ATOM   1604 C CG1  . ILE B 1 72 ? 26.167  0.377   28.088 1.00 26.26 ? ? ? ? ? ? 72  ILE B CG1  1 
+ATOM   1605 C CG2  . ILE B 1 72 ? 26.252  -1.857  26.968 1.00 20.07 ? ? ? ? ? ? 72  ILE B CG2  1 
+ATOM   1606 C CD1  . ILE B 1 72 ? 27.266  0.065   29.097 1.00 32.25 ? ? ? ? ? ? 72  ILE B CD1  1 
+ATOM   1607 H H    . ILE B 1 72 ? 22.708  0.658   28.101 1.00 15.00 ? ? ? ? ? ? 72  ILE B H    1 
+ATOM   1608 N N    . GLY B 1 73 ? 23.201  -2.239  25.596 1.00 11.67 ? ? ? ? ? ? 73  GLY B N    1 
+ATOM   1609 C CA   . GLY B 1 73 ? 22.655  -3.574  25.482 1.00 8.87  ? ? ? ? ? ? 73  GLY B CA   1 
+ATOM   1610 C C    . GLY B 1 73 ? 22.522  -4.085  24.067 1.00 6.58  ? ? ? ? ? ? 73  GLY B C    1 
+ATOM   1611 O O    . GLY B 1 73 ? 23.303  -3.787  23.177 1.00 5.20  ? ? ? ? ? ? 73  GLY B O    1 
+ATOM   1612 H H    . GLY B 1 73 ? 23.670  -1.766  24.857 1.00 15.00 ? ? ? ? ? ? 73  GLY B H    1 
+ATOM   1613 N N    . THR B 1 74 ? 21.478  -4.898  23.926 1.00 6.84  ? ? ? ? ? ? 74  THR B N    1 
+ATOM   1614 C CA   . THR B 1 74 ? 21.186  -5.594  22.663 1.00 11.08 ? ? ? ? ? ? 74  THR B CA   1 
+ATOM   1615 C C    . THR B 1 74 ? 20.493  -4.851  21.500 1.00 14.36 ? ? ? ? ? ? 74  THR B C    1 
+ATOM   1616 O O    . THR B 1 74 ? 19.344  -4.398  21.562 1.00 14.96 ? ? ? ? ? ? 74  THR B O    1 
+ATOM   1617 C CB   . THR B 1 74 ? 20.471  -6.889  23.036 1.00 8.01  ? ? ? ? ? ? 74  THR B CB   1 
+ATOM   1618 O OG1  . THR B 1 74 ? 21.331  -7.561  23.970 1.00 8.78  ? ? ? ? ? ? 74  THR B OG1  1 
+ATOM   1619 C CG2  . THR B 1 74 ? 20.123  -7.812  21.873 1.00 3.87  ? ? ? ? ? ? 74  THR B CG2  1 
+ATOM   1620 H H    . THR B 1 74 ? 20.903  -5.031  24.731 1.00 15.00 ? ? ? ? ? ? 74  THR B H    1 
+ATOM   1621 H HG1  . THR B 1 74 ? 22.051  -7.890  23.448 1.00 15.00 ? ? ? ? ? ? 74  THR B HG1  1 
+ATOM   1622 N N    . VAL B 1 75 ? 21.280  -4.770  20.393 1.00 14.46 ? ? ? ? ? ? 75  VAL B N    1 
+ATOM   1623 C CA   . VAL B 1 75 ? 20.635  -4.294  19.154 1.00 10.05 ? ? ? ? ? ? 75  VAL B CA   1 
+ATOM   1624 C C    . VAL B 1 75 ? 20.396  -5.411  18.134 1.00 11.79 ? ? ? ? ? ? 75  VAL B C    1 
+ATOM   1625 O O    . VAL B 1 75 ? 21.175  -6.357  18.057 1.00 16.56 ? ? ? ? ? ? 75  VAL B O    1 
+ATOM   1626 C CB   . VAL B 1 75 ? 21.386  -3.109  18.544 1.00 5.97  ? ? ? ? ? ? 75  VAL B CB   1 
+ATOM   1627 C CG1  . VAL B 1 75 ? 21.650  -2.004  19.576 1.00 2.00  ? ? ? ? ? ? 75  VAL B CG1  1 
+ATOM   1628 C CG2  . VAL B 1 75 ? 22.664  -3.549  17.855 1.00 7.87  ? ? ? ? ? ? 75  VAL B CG2  1 
+ATOM   1629 H H    . VAL B 1 75 ? 22.195  -5.175  20.425 1.00 15.00 ? ? ? ? ? ? 75  VAL B H    1 
+ATOM   1630 N N    . LEU B 1 76 ? 19.274  -5.301  17.401 1.00 6.91  ? ? ? ? ? ? 76  LEU B N    1 
+ATOM   1631 C CA   . LEU B 1 76 ? 19.017  -6.238  16.306 1.00 3.96  ? ? ? ? ? ? 76  LEU B CA   1 
+ATOM   1632 C C    . LEU B 1 76 ? 19.276  -5.547  14.995 1.00 5.63  ? ? ? ? ? ? 76  LEU B C    1 
+ATOM   1633 O O    . LEU B 1 76 ? 18.674  -4.505  14.789 1.00 6.81  ? ? ? ? ? ? 76  LEU B O    1 
+ATOM   1634 C CB   . LEU B 1 76 ? 17.553  -6.658  16.291 1.00 5.49  ? ? ? ? ? ? 76  LEU B CB   1 
+ATOM   1635 C CG   . LEU B 1 76 ? 17.041  -7.743  17.238 1.00 6.70  ? ? ? ? ? ? 76  LEU B CG   1 
+ATOM   1636 C CD1  . LEU B 1 76 ? 17.919  -8.081  18.439 1.00 9.14  ? ? ? ? ? ? 76  LEU B CD1  1 
+ATOM   1637 C CD2  . LEU B 1 76 ? 15.677  -7.341  17.731 1.00 3.57  ? ? ? ? ? ? 76  LEU B CD2  1 
+ATOM   1638 H H    . LEU B 1 76 ? 18.652  -4.536  17.575 1.00 15.00 ? ? ? ? ? ? 76  LEU B H    1 
+ATOM   1639 N N    . VAL B 1 77 ? 20.185  -6.095  14.140 1.00 9.13  ? ? ? ? ? ? 77  VAL B N    1 
+ATOM   1640 C CA   . VAL B 1 77 ? 20.380  -5.444  12.823 1.00 5.95  ? ? ? ? ? ? 77  VAL B CA   1 
+ATOM   1641 C C    . VAL B 1 77 ? 19.859  -6.220  11.609 1.00 8.66  ? ? ? ? ? ? 77  VAL B C    1 
+ATOM   1642 O O    . VAL B 1 77 ? 19.810  -7.436  11.611 1.00 12.59 ? ? ? ? ? ? 77  VAL B O    1 
+ATOM   1643 C CB   . VAL B 1 77 ? 21.782  -4.796  12.651 1.00 7.05  ? ? ? ? ? ? 77  VAL B CB   1 
+ATOM   1644 C CG1  . VAL B 1 77 ? 22.481  -4.562  14.004 1.00 6.71  ? ? ? ? ? ? 77  VAL B CG1  1 
+ATOM   1645 C CG2  . VAL B 1 77 ? 22.699  -5.406  11.601 1.00 4.38  ? ? ? ? ? ? 77  VAL B CG2  1 
+ATOM   1646 H H    . VAL B 1 77 ? 20.697  -6.896  14.446 1.00 15.00 ? ? ? ? ? ? 77  VAL B H    1 
+ATOM   1647 N N    . GLY B 1 78 ? 19.381  -5.499  10.595 1.00 8.15  ? ? ? ? ? ? 78  GLY B N    1 
+ATOM   1648 C CA   . GLY B 1 78 ? 18.603  -6.169  9.534  1.00 3.81  ? ? ? ? ? ? 78  GLY B CA   1 
+ATOM   1649 C C    . GLY B 1 78 ? 17.921  -5.111  8.659  1.00 5.65  ? ? ? ? ? ? 78  GLY B C    1 
+ATOM   1650 O O    . GLY B 1 78 ? 18.077  -3.923  8.917  1.00 5.08  ? ? ? ? ? ? 78  GLY B O    1 
+ATOM   1651 H H    . GLY B 1 78 ? 19.401  -4.503  10.690 1.00 15.00 ? ? ? ? ? ? 78  GLY B H    1 
+ATOM   1652 N N    . PRO B 1 79 ? 17.158  -5.518  7.614  1.00 5.18  ? ? ? ? ? ? 79  PRO B N    1 
+ATOM   1653 C CA   . PRO B 1 79 ? 16.657  -4.546  6.644  1.00 2.92  ? ? ? ? ? ? 79  PRO B CA   1 
+ATOM   1654 C C    . PRO B 1 79 ? 15.390  -3.757  7.007  1.00 9.24  ? ? ? ? ? ? 79  PRO B C    1 
+ATOM   1655 O O    . PRO B 1 79 ? 14.341  -3.835  6.391  1.00 14.52 ? ? ? ? ? ? 79  PRO B O    1 
+ATOM   1656 C CB   . PRO B 1 79 ? 16.548  -5.391  5.396  1.00 2.02  ? ? ? ? ? ? 79  PRO B CB   1 
+ATOM   1657 C CG   . PRO B 1 79 ? 16.054  -6.736  5.949  1.00 2.52  ? ? ? ? ? ? 79  PRO B CG   1 
+ATOM   1658 C CD   . PRO B 1 79 ? 16.794  -6.881  7.274  1.00 4.34  ? ? ? ? ? ? 79  PRO B CD   1 
+ATOM   1659 N N    . THR B 1 80 ? 15.532  -2.889  8.004  1.00 10.43 ? ? ? ? ? ? 80  THR B N    1 
+ATOM   1660 C CA   . THR B 1 80 ? 14.414  -1.968  8.250  1.00 10.86 ? ? ? ? ? ? 80  THR B CA   1 
+ATOM   1661 C C    . THR B 1 80 ? 14.497  -0.600  7.557  1.00 13.07 ? ? ? ? ? ? 80  THR B C    1 
+ATOM   1662 O O    . THR B 1 80 ? 15.558  0.016   7.484  1.00 19.01 ? ? ? ? ? ? 80  THR B O    1 
+ATOM   1663 C CB   . THR B 1 80 ? 14.277  -1.755  9.751  1.00 9.00  ? ? ? ? ? ? 80  THR B CB   1 
+ATOM   1664 O OG1  . THR B 1 80 ? 13.272  -0.766  10.037 1.00 10.99 ? ? ? ? ? ? 80  THR B OG1  1 
+ATOM   1665 C CG2  . THR B 1 80 ? 15.638  -1.318  10.308 1.00 12.20 ? ? ? ? ? ? 80  THR B CG2  1 
+ATOM   1666 H H    . THR B 1 80 ? 16.405  -2.887  8.491  1.00 15.00 ? ? ? ? ? ? 80  THR B H    1 
+ATOM   1667 H HG1  . THR B 1 80 ? 13.456  -0.448  10.925 1.00 15.00 ? ? ? ? ? ? 80  THR B HG1  1 
+ATOM   1668 N N    . PRO B 1 81 ? 13.357  -0.063  7.046  1.00 12.42 ? ? ? ? ? ? 81  PRO B N    1 
+ATOM   1669 C CA   . PRO B 1 81 ? 13.412  1.341   6.572  1.00 13.21 ? ? ? ? ? ? 81  PRO B CA   1 
+ATOM   1670 C C    . PRO B 1 81 ? 13.581  2.406   7.662  1.00 12.96 ? ? ? ? ? ? 81  PRO B C    1 
+ATOM   1671 O O    . PRO B 1 81 ? 13.811  3.579   7.400  1.00 11.59 ? ? ? ? ? ? 81  PRO B O    1 
+ATOM   1672 C CB   . PRO B 1 81 ? 12.105  1.495   5.796  1.00 11.64 ? ? ? ? ? ? 81  PRO B CB   1 
+ATOM   1673 C CG   . PRO B 1 81 ? 11.143  0.471   6.400  1.00 8.50  ? ? ? ? ? ? 81  PRO B CG   1 
+ATOM   1674 C CD   . PRO B 1 81 ? 12.053  -0.684  6.808  1.00 11.98 ? ? ? ? ? ? 81  PRO B CD   1 
+ATOM   1675 N N    . VAL B 1 82 ? 13.446  1.928   8.912  1.00 13.68 ? ? ? ? ? ? 82  VAL B N    1 
+ATOM   1676 C CA   . VAL B 1 82 ? 13.561  2.838   10.064 1.00 13.36 ? ? ? ? ? ? 82  VAL B CA   1 
+ATOM   1677 C C    . VAL B 1 82 ? 14.236  2.271   11.334 1.00 13.68 ? ? ? ? ? ? 82  VAL B C    1 
+ATOM   1678 O O    . VAL B 1 82 ? 14.088  1.127   11.760 1.00 16.22 ? ? ? ? ? ? 82  VAL B O    1 
+ATOM   1679 C CB   . VAL B 1 82 ? 12.166  3.484   10.323 1.00 14.41 ? ? ? ? ? ? 82  VAL B CB   1 
+ATOM   1680 C CG1  . VAL B 1 82 ? 11.063  2.448   10.552 1.00 15.43 ? ? ? ? ? ? 82  VAL B CG1  1 
+ATOM   1681 C CG2  . VAL B 1 82 ? 12.195  4.590   11.382 1.00 11.95 ? ? ? ? ? ? 82  VAL B CG2  1 
+ATOM   1682 H H    . VAL B 1 82 ? 13.191  0.971   9.049  1.00 15.00 ? ? ? ? ? ? 82  VAL B H    1 
+ATOM   1683 N N    . ASN B 1 83 ? 15.025  3.157   11.932 1.00 12.01 ? ? ? ? ? ? 83  ASN B N    1 
+ATOM   1684 C CA   . ASN B 1 83 ? 15.666  2.791   13.194 1.00 10.29 ? ? ? ? ? ? 83  ASN B CA   1 
+ATOM   1685 C C    . ASN B 1 83 ? 14.749  2.975   14.382 1.00 10.32 ? ? ? ? ? ? 83  ASN B C    1 
+ATOM   1686 O O    . ASN B 1 83 ? 14.326  4.076   14.683 1.00 10.57 ? ? ? ? ? ? 83  ASN B O    1 
+ATOM   1687 C CB   . ASN B 1 83 ? 16.893  3.665   13.454 1.00 12.27 ? ? ? ? ? ? 83  ASN B CB   1 
+ATOM   1688 C CG   . ASN B 1 83 ? 18.006  3.484   12.423 1.00 15.73 ? ? ? ? ? ? 83  ASN B CG   1 
+ATOM   1689 O OD1  . ASN B 1 83 ? 18.331  2.413   11.945 1.00 15.61 ? ? ? ? ? ? 83  ASN B OD1  1 
+ATOM   1690 N ND2  . ASN B 1 83 ? 18.625  4.608   12.090 1.00 14.21 ? ? ? ? ? ? 83  ASN B ND2  1 
+ATOM   1691 H H    . ASN B 1 83 ? 15.112  4.055   11.508 1.00 15.00 ? ? ? ? ? ? 83  ASN B H    1 
+ATOM   1692 H HD21 . ASN B 1 83 ? 19.364  4.496   11.434 1.00 15.00 ? ? ? ? ? ? 83  ASN B HD21 1 
+ATOM   1693 H HD22 . ASN B 1 83 ? 18.324  5.482   12.478 1.00 15.00 ? ? ? ? ? ? 83  ASN B HD22 1 
+ATOM   1694 N N    . ILE B 1 84 ? 14.477  1.868   15.060 1.00 9.64  ? ? ? ? ? ? 84  ILE B N    1 
+ATOM   1695 C CA   . ILE B 1 84 ? 13.566  1.901   16.204 1.00 6.41  ? ? ? ? ? ? 84  ILE B CA   1 
+ATOM   1696 C C    . ILE B 1 84 ? 14.247  1.541   17.523 1.00 4.30  ? ? ? ? ? ? 84  ILE B C    1 
+ATOM   1697 O O    . ILE B 1 84 ? 14.832  0.478   17.661 1.00 2.00  ? ? ? ? ? ? 84  ILE B O    1 
+ATOM   1698 C CB   . ILE B 1 84 ? 12.385  0.935   15.879 1.00 10.02 ? ? ? ? ? ? 84  ILE B CB   1 
+ATOM   1699 C CG1  . ILE B 1 84 ? 11.366  1.514   14.928 1.00 8.83  ? ? ? ? ? ? 84  ILE B CG1  1 
+ATOM   1700 C CG2  . ILE B 1 84 ? 11.566  0.418   17.051 1.00 13.45 ? ? ? ? ? ? 84  ILE B CG2  1 
+ATOM   1701 C CD1  . ILE B 1 84 ? 10.834  0.320   14.179 1.00 13.89 ? ? ? ? ? ? 84  ILE B CD1  1 
+ATOM   1702 H H    . ILE B 1 84 ? 14.881  1.013   14.728 1.00 15.00 ? ? ? ? ? ? 84  ILE B H    1 
+ATOM   1703 N N    . ILE B 1 85 ? 14.100  2.481   18.481 1.00 2.41  ? ? ? ? ? ? 85  ILE B N    1 
+ATOM   1704 C CA   . ILE B 1 85 ? 14.438  2.258   19.883 1.00 2.00  ? ? ? ? ? ? 85  ILE B CA   1 
+ATOM   1705 C C    . ILE B 1 85 ? 13.254  1.658   20.664 1.00 4.79  ? ? ? ? ? ? 85  ILE B C    1 
+ATOM   1706 O O    . ILE B 1 85 ? 12.239  2.291   20.911 1.00 7.52  ? ? ? ? ? ? 85  ILE B O    1 
+ATOM   1707 C CB   . ILE B 1 85 ? 14.902  3.586   20.555 1.00 2.00  ? ? ? ? ? ? 85  ILE B CB   1 
+ATOM   1708 C CG1  . ILE B 1 85 ? 16.010  4.266   19.743 1.00 5.76  ? ? ? ? ? ? 85  ILE B CG1  1 
+ATOM   1709 C CG2  . ILE B 1 85 ? 15.426  3.416   22.009 1.00 2.00  ? ? ? ? ? ? 85  ILE B CG2  1 
+ATOM   1710 C CD1  . ILE B 1 85 ? 17.379  3.572   19.680 1.00 2.00  ? ? ? ? ? ? 85  ILE B CD1  1 
+ATOM   1711 H H    . ILE B 1 85 ? 13.583  3.301   18.224 1.00 15.00 ? ? ? ? ? ? 85  ILE B H    1 
+ATOM   1712 N N    . GLY B 1 86 ? 13.433  0.396   21.043 1.00 5.77  ? ? ? ? ? ? 86  GLY B N    1 
+ATOM   1713 C CA   . GLY B 1 86 ? 12.423  -0.340  21.815 1.00 2.16  ? ? ? ? ? ? 86  GLY B CA   1 
+ATOM   1714 C C    . GLY B 1 86 ? 12.550  -0.181  23.328 1.00 4.53  ? ? ? ? ? ? 86  GLY B C    1 
+ATOM   1715 O O    . GLY B 1 86 ? 13.503  0.392   23.860 1.00 6.76  ? ? ? ? ? ? 86  GLY B O    1 
+ATOM   1716 H H    . GLY B 1 86 ? 14.339  0.022   20.849 1.00 15.00 ? ? ? ? ? ? 86  GLY B H    1 
+ATOM   1717 N N    . ARG B 1 87 ? 11.557  -0.749  24.017 1.00 3.38  ? ? ? ? ? ? 87  ARG B N    1 
+ATOM   1718 C CA   . ARG B 1 87 ? 11.510  -0.755  25.479 1.00 2.44  ? ? ? ? ? ? 87  ARG B CA   1 
+ATOM   1719 C C    . ARG B 1 87 ? 12.725  -1.248  26.266 1.00 5.65  ? ? ? ? ? ? 87  ARG B C    1 
+ATOM   1720 O O    . ARG B 1 87 ? 12.956  -0.806  27.381 1.00 13.25 ? ? ? ? ? ? 87  ARG B O    1 
+ATOM   1721 C CB   . ARG B 1 87 ? 10.290  -1.528  25.906 1.00 7.47  ? ? ? ? ? ? 87  ARG B CB   1 
+ATOM   1722 C CG   . ARG B 1 87 ? 8.917   -0.959  25.491 1.00 8.87  ? ? ? ? ? ? 87  ARG B CG   1 
+ATOM   1723 C CD   . ARG B 1 87 ? 7.801   -2.039  25.487 1.00 7.94  ? ? ? ? ? ? 87  ARG B CD   1 
+ATOM   1724 N NE   . ARG B 1 87 ? 7.774   -2.654  26.794 1.00 5.94  ? ? ? ? ? ? 87  ARG B NE   1 
+ATOM   1725 C CZ   . ARG B 1 87 ? 8.189   -3.922  26.991 1.00 6.37  ? ? ? ? ? ? 87  ARG B CZ   1 
+ATOM   1726 N NH1  . ARG B 1 87 ? 8.179   -4.849  26.041 1.00 2.00  ? ? ? ? ? ? 87  ARG B NH1  1 
+ATOM   1727 N NH2  . ARG B 1 87 ? 8.637   -4.237  28.197 1.00 10.76 ? ? ? ? ? ? 87  ARG B NH2  1 
+ATOM   1728 H H    . ARG B 1 87 ? 10.767  -1.026  23.480 1.00 15.00 ? ? ? ? ? ? 87  ARG B H    1 
+ATOM   1729 H HE   . ARG B 1 87 ? 7.682   -2.071  27.601 1.00 15.00 ? ? ? ? ? ? 87  ARG B HE   1 
+ATOM   1730 H HH11 . ARG B 1 87 ? 7.853   -4.627  25.123 1.00 15.00 ? ? ? ? ? ? 87  ARG B HH11 1 
+ATOM   1731 H HH12 . ARG B 1 87 ? 8.503   -5.772  26.246 1.00 15.00 ? ? ? ? ? ? 87  ARG B HH12 1 
+ATOM   1732 H HH21 . ARG B 1 87 ? 8.653   -3.541  28.915 1.00 15.00 ? ? ? ? ? ? 87  ARG B HH21 1 
+ATOM   1733 H HH22 . ARG B 1 87 ? 8.959   -5.165  28.391 1.00 15.00 ? ? ? ? ? ? 87  ARG B HH22 1 
+ATOM   1734 N N    . ASN B 1 88 ? 13.552  -2.137  25.667 1.00 4.58  ? ? ? ? ? ? 88  ASN B N    1 
+ATOM   1735 C CA   . ASN B 1 88 ? 14.830  -2.535  26.304 1.00 4.31  ? ? ? ? ? ? 88  ASN B CA   1 
+ATOM   1736 C C    . ASN B 1 88 ? 15.915  -1.471  26.592 1.00 6.99  ? ? ? ? ? ? 88  ASN B C    1 
+ATOM   1737 O O    . ASN B 1 88 ? 16.718  -1.548  27.513 1.00 10.50 ? ? ? ? ? ? 88  ASN B O    1 
+ATOM   1738 C CB   . ASN B 1 88 ? 15.458  -3.730  25.561 1.00 2.00  ? ? ? ? ? ? 88  ASN B CB   1 
+ATOM   1739 C CG   . ASN B 1 88 ? 16.103  -3.340  24.263 1.00 4.25  ? ? ? ? ? ? 88  ASN B CG   1 
+ATOM   1740 O OD1  . ASN B 1 88 ? 15.559  -2.581  23.473 1.00 6.48  ? ? ? ? ? ? 88  ASN B OD1  1 
+ATOM   1741 N ND2  . ASN B 1 88 ? 17.308  -3.865  24.045 1.00 2.00  ? ? ? ? ? ? 88  ASN B ND2  1 
+ATOM   1742 H H    . ASN B 1 88 ? 13.264  -2.501  24.783 1.00 15.00 ? ? ? ? ? ? 88  ASN B H    1 
+ATOM   1743 H HD21 . ASN B 1 88 ? 17.747  -3.648  23.174 1.00 15.00 ? ? ? ? ? ? 88  ASN B HD21 1 
+ATOM   1744 H HD22 . ASN B 1 88 ? 17.759  -4.444  24.722 1.00 15.00 ? ? ? ? ? ? 88  ASN B HD22 1 
+ATOM   1745 N N    . LEU B 1 89 ? 15.903  -0.476  25.702 1.00 6.35  ? ? ? ? ? ? 89  LEU B N    1 
+ATOM   1746 C CA   . LEU B 1 89 ? 16.787  0.686   25.809 1.00 2.00  ? ? ? ? ? ? 89  LEU B CA   1 
+ATOM   1747 C C    . LEU B 1 89 ? 16.077  1.846   26.476 1.00 2.18  ? ? ? ? ? ? 89  LEU B C    1 
+ATOM   1748 O O    . LEU B 1 89 ? 16.600  2.478   27.382 1.00 4.96  ? ? ? ? ? ? 89  LEU B O    1 
+ATOM   1749 C CB   . LEU B 1 89 ? 17.326  1.021   24.395 1.00 3.14  ? ? ? ? ? ? 89  LEU B CB   1 
+ATOM   1750 C CG   . LEU B 1 89 ? 18.799  0.609   24.116 1.00 4.86  ? ? ? ? ? ? 89  LEU B CG   1 
+ATOM   1751 C CD1  . LEU B 1 89 ? 19.161  -0.777  24.667 1.00 8.03  ? ? ? ? ? ? 89  LEU B CD1  1 
+ATOM   1752 C CD2  . LEU B 1 89 ? 19.205  0.739   22.651 1.00 2.06  ? ? ? ? ? ? 89  LEU B CD2  1 
+ATOM   1753 H H    . LEU B 1 89 ? 15.259  -0.599  24.942 1.00 15.00 ? ? ? ? ? ? 89  LEU B H    1 
+ATOM   1754 N N    . LEU B 1 90 ? 14.800  2.061   26.082 1.00 6.66  ? ? ? ? ? ? 90  LEU B N    1 
+ATOM   1755 C CA   . LEU B 1 90 ? 13.932  3.133   26.689 1.00 6.20  ? ? ? ? ? ? 90  LEU B CA   1 
+ATOM   1756 C C    . LEU B 1 90 ? 13.854  3.200   28.214 1.00 4.35  ? ? ? ? ? ? 90  LEU B C    1 
+ATOM   1757 O O    . LEU B 1 90 ? 13.775  4.235   28.869 1.00 5.39  ? ? ? ? ? ? 90  LEU B O    1 
+ATOM   1758 C CB   . LEU B 1 90 ? 12.465  3.015   26.184 1.00 8.53  ? ? ? ? ? ? 90  LEU B CB   1 
+ATOM   1759 C CG   . LEU B 1 90 ? 11.936  3.857   24.981 1.00 5.53  ? ? ? ? ? ? 90  LEU B CG   1 
+ATOM   1760 C CD1  . LEU B 1 90 ? 13.007  4.601   24.193 1.00 2.00  ? ? ? ? ? ? 90  LEU B CD1  1 
+ATOM   1761 C CD2  . LEU B 1 90 ? 10.944  3.065   24.112 1.00 3.50  ? ? ? ? ? ? 90  LEU B CD2  1 
+ATOM   1762 H H    . LEU B 1 90 ? 14.483  1.528   25.293 1.00 15.00 ? ? ? ? ? ? 90  LEU B H    1 
+ATOM   1763 N N    . THR B 1 91 ? 13.883  2.005   28.787 1.00 5.72  ? ? ? ? ? ? 91  THR B N    1 
+ATOM   1764 C CA   . THR B 1 91 ? 13.936  2.005   30.248 1.00 8.62  ? ? ? ? ? ? 91  THR B CA   1 
+ATOM   1765 C C    . THR B 1 91 ? 15.238  2.497   30.906 1.00 12.11 ? ? ? ? ? ? 91  THR B C    1 
+ATOM   1766 O O    . THR B 1 91 ? 15.268  3.135   31.946 1.00 12.10 ? ? ? ? ? ? 91  THR B O    1 
+ATOM   1767 C CB   . THR B 1 91 ? 13.563  0.625   30.757 1.00 8.36  ? ? ? ? ? ? 91  THR B CB   1 
+ATOM   1768 O OG1  . THR B 1 91 ? 14.488  -0.364  30.335 1.00 9.15  ? ? ? ? ? ? 91  THR B OG1  1 
+ATOM   1769 C CG2  . THR B 1 91 ? 12.176  0.247   30.265 1.00 2.92  ? ? ? ? ? ? 91  THR B CG2  1 
+ATOM   1770 H H    . THR B 1 91 ? 13.883  1.154   28.259 1.00 15.00 ? ? ? ? ? ? 91  THR B H    1 
+ATOM   1771 H HG1  . THR B 1 91 ? 13.997  -1.180  30.314 1.00 15.00 ? ? ? ? ? ? 91  THR B HG1  1 
+ATOM   1772 N N    . GLN B 1 92 ? 16.343  2.259   30.192 1.00 13.30 ? ? ? ? ? ? 92  GLN B N    1 
+ATOM   1773 C CA   . GLN B 1 92 ? 17.639  2.763   30.654 1.00 13.01 ? ? ? ? ? ? 92  GLN B CA   1 
+ATOM   1774 C C    . GLN B 1 92 ? 17.807  4.289   30.707 1.00 16.58 ? ? ? ? ? ? 92  GLN B C    1 
+ATOM   1775 O O    . GLN B 1 92 ? 18.555  4.840   31.504 1.00 21.33 ? ? ? ? ? ? 92  GLN B O    1 
+ATOM   1776 C CB   . GLN B 1 92 ? 18.749  2.149   29.811 1.00 11.12 ? ? ? ? ? ? 92  GLN B CB   1 
+ATOM   1777 C CG   . GLN B 1 92 ? 18.915  0.652   30.094 1.00 7.58  ? ? ? ? ? ? 92  GLN B CG   1 
+ATOM   1778 C CD   . GLN B 1 92 ? 20.064  0.116   29.278 1.00 7.51  ? ? ? ? ? ? 92  GLN B CD   1 
+ATOM   1779 O OE1  . GLN B 1 92 ? 21.087  0.737   29.085 1.00 9.84  ? ? ? ? ? ? 92  GLN B OE1  1 
+ATOM   1780 N NE2  . GLN B 1 92 ? 19.884  -1.074  28.761 1.00 6.92  ? ? ? ? ? ? 92  GLN B NE2  1 
+ATOM   1781 H H    . GLN B 1 92 ? 16.253  1.748   29.339 1.00 15.00 ? ? ? ? ? ? 92  GLN B H    1 
+ATOM   1782 H HE21 . GLN B 1 92 ? 20.713  -1.454  28.349 1.00 15.00 ? ? ? ? ? ? 92  GLN B HE21 1 
+ATOM   1783 H HE22 . GLN B 1 92 ? 18.987  -1.510  28.793 1.00 15.00 ? ? ? ? ? ? 92  GLN B HE22 1 
+ATOM   1784 N N    . ILE B 1 93 ? 17.045  4.968   29.837 1.00 12.87 ? ? ? ? ? ? 93  ILE B N    1 
+ATOM   1785 C CA   . ILE B 1 93 ? 17.188  6.422   29.880 1.00 11.98 ? ? ? ? ? ? 93  ILE B CA   1 
+ATOM   1786 C C    . ILE B 1 93 ? 16.200  7.226   30.748 1.00 15.56 ? ? ? ? ? ? 93  ILE B C    1 
+ATOM   1787 O O    . ILE B 1 93 ? 16.194  8.452   30.763 1.00 18.42 ? ? ? ? ? ? 93  ILE B O    1 
+ATOM   1788 C CB   . ILE B 1 93 ? 17.265  6.997   28.459 1.00 13.13 ? ? ? ? ? ? 93  ILE B CB   1 
+ATOM   1789 C CG1  . ILE B 1 93 ? 15.894  6.880   27.787 1.00 8.28  ? ? ? ? ? ? 93  ILE B CG1  1 
+ATOM   1790 C CG2  . ILE B 1 93 ? 18.397  6.268   27.707 1.00 11.44 ? ? ? ? ? ? 93  ILE B CG2  1 
+ATOM   1791 C CD1  . ILE B 1 93 ? 15.838  7.301   26.320 1.00 2.00  ? ? ? ? ? ? 93  ILE B CD1  1 
+ATOM   1792 H H    . ILE B 1 93 ? 16.524  4.453   29.159 1.00 15.00 ? ? ? ? ? ? 93  ILE B H    1 
+ATOM   1793 N N    . GLY B 1 94 ? 15.333  6.473   31.472 1.00 18.70 ? ? ? ? ? ? 94  GLY B N    1 
+ATOM   1794 C CA   . GLY B 1 94 ? 14.292  7.114   32.314 1.00 15.92 ? ? ? ? ? ? 94  GLY B CA   1 
+ATOM   1795 C C    . GLY B 1 94 ? 12.929  7.432   31.657 1.00 20.12 ? ? ? ? ? ? 94  GLY B C    1 
+ATOM   1796 O O    . GLY B 1 94 ? 12.145  8.270   32.096 1.00 21.88 ? ? ? ? ? ? 94  GLY B O    1 
+ATOM   1797 H H    . GLY B 1 94 ? 15.472  5.483   31.470 1.00 15.00 ? ? ? ? ? ? 94  GLY B H    1 
+ATOM   1798 N N    . CYS B 1 95 ? 12.677  6.696   30.551 1.00 17.65 ? ? ? ? ? ? 95  CYS B N    1 
+ATOM   1799 C CA   . CYS B 1 95 ? 11.518  7.078   29.755 1.00 13.90 ? ? ? ? ? ? 95  CYS B CA   1 
+ATOM   1800 C C    . CYS B 1 95 ? 10.172  6.552   30.232 1.00 15.16 ? ? ? ? ? ? 95  CYS B C    1 
+ATOM   1801 O O    . CYS B 1 95 ? 9.972   5.378   30.537 1.00 15.03 ? ? ? ? ? ? 95  CYS B O    1 
+ATOM   1802 C CB   . CYS B 1 95 ? 11.751  6.682   28.326 1.00 17.96 ? ? ? ? ? ? 95  CYS B CB   1 
+ATOM   1803 S SG   . CYS B 1 95 ? 10.719  7.651   27.244 1.00 24.85 ? ? ? ? ? ? 95  CYS B SG   1 
+ATOM   1804 H H    . CYS B 1 95 ? 13.302  5.956   30.306 1.00 15.00 ? ? ? ? ? ? 95  CYS B H    1 
+ATOM   1805 N N    . THR B 1 96 ? 9.255   7.512   30.304 1.00 14.17 ? ? ? ? ? ? 96  THR B N    1 
+ATOM   1806 C CA   . THR B 1 96 ? 7.892   7.277   30.822 1.00 10.50 ? ? ? ? ? ? 96  THR B CA   1 
+ATOM   1807 C C    . THR B 1 96 ? 6.703   7.772   29.924 1.00 10.86 ? ? ? ? ? ? 96  THR B C    1 
+ATOM   1808 O O    . THR B 1 96 ? 6.776   8.715   29.137 1.00 10.68 ? ? ? ? ? ? 96  THR B O    1 
+ATOM   1809 C CB   . THR B 1 96 ? 7.876   7.836   32.244 1.00 7.42  ? ? ? ? ? ? 96  THR B CB   1 
+ATOM   1810 O OG1  . THR B 1 96 ? 7.122   7.049   33.131 1.00 18.33 ? ? ? ? ? ? 96  THR B OG1  1 
+ATOM   1811 C CG2  . THR B 1 96 ? 7.423   9.268   32.346 1.00 7.05  ? ? ? ? ? ? 96  THR B CG2  1 
+ATOM   1812 H H    . THR B 1 96 ? 9.595   8.433   30.102 1.00 15.00 ? ? ? ? ? ? 96  THR B H    1 
+ATOM   1813 H HG1  . THR B 1 96 ? 7.076   7.573   33.926 1.00 15.00 ? ? ? ? ? ? 96  THR B HG1  1 
+ATOM   1814 N N    . LEU B 1 97 ? 5.572   7.068   30.017 1.00 12.50 ? ? ? ? ? ? 97  LEU B N    1 
+ATOM   1815 C CA   . LEU B 1 97 ? 4.381   7.555   29.292 1.00 9.08  ? ? ? ? ? ? 97  LEU B CA   1 
+ATOM   1816 C C    . LEU B 1 97 ? 3.341   8.244   30.248 1.00 10.28 ? ? ? ? ? ? 97  LEU B C    1 
+ATOM   1817 O O    . LEU B 1 97 ? 2.995   7.752   31.323 1.00 4.98  ? ? ? ? ? ? 97  LEU B O    1 
+ATOM   1818 C CB   . LEU B 1 97 ? 3.930   6.335   28.456 1.00 6.81  ? ? ? ? ? ? 97  LEU B CB   1 
+ATOM   1819 C CG   . LEU B 1 97 ? 2.975   6.301   27.249 1.00 2.00  ? ? ? ? ? ? 97  LEU B CG   1 
+ATOM   1820 C CD1  . LEU B 1 97 ? 3.278   7.121   25.993 1.00 2.00  ? ? ? ? ? ? 97  LEU B CD1  1 
+ATOM   1821 C CD2  . LEU B 1 97 ? 3.030   4.874   26.782 1.00 2.00  ? ? ? ? ? ? 97  LEU B CD2  1 
+ATOM   1822 H H    . LEU B 1 97 ? 5.557   6.271   30.624 1.00 15.00 ? ? ? ? ? ? 97  LEU B H    1 
+ATOM   1823 N N    . ASN B 1 98 ? 2.906   9.456   29.840 1.00 11.81 ? ? ? ? ? ? 98  ASN B N    1 
+ATOM   1824 C CA   . ASN B 1 98 ? 2.027   10.258  30.712 1.00 14.60 ? ? ? ? ? ? 98  ASN B CA   1 
+ATOM   1825 C C    . ASN B 1 98 ? 0.815   10.898  30.041 1.00 17.08 ? ? ? ? ? ? 98  ASN B C    1 
+ATOM   1826 O O    . ASN B 1 98 ? 0.770   11.025  28.820 1.00 16.80 ? ? ? ? ? ? 98  ASN B O    1 
+ATOM   1827 C CB   . ASN B 1 98 ? 2.741   11.428  31.309 1.00 15.57 ? ? ? ? ? ? 98  ASN B CB   1 
+ATOM   1828 C CG   . ASN B 1 98 ? 3.799   10.997  32.279 1.00 18.53 ? ? ? ? ? ? 98  ASN B CG   1 
+ATOM   1829 O OD1  . ASN B 1 98 ? 4.988   11.013  32.015 1.00 14.88 ? ? ? ? ? ? 98  ASN B OD1  1 
+ATOM   1830 N ND2  . ASN B 1 98 ? 3.330   10.741  33.486 1.00 17.86 ? ? ? ? ? ? 98  ASN B ND2  1 
+ATOM   1831 H H    . ASN B 1 98 ? 3.227   9.802   28.954 1.00 15.00 ? ? ? ? ? ? 98  ASN B H    1 
+ATOM   1832 H HD21 . ASN B 1 98 ? 4.036   10.609  34.175 1.00 15.00 ? ? ? ? ? ? 98  ASN B HD21 1 
+ATOM   1833 H HD22 . ASN B 1 98 ? 2.344   10.686  33.628 1.00 15.00 ? ? ? ? ? ? 98  ASN B HD22 1 
+ATOM   1834 N N    . PHE B 1 99 ? -0.104  11.294  30.941 1.00 20.23 ? ? ? ? ? ? 99  PHE B N    1 
+ATOM   1835 C CA   . PHE B 1 99 ? -1.522  10.899  31.041 1.00 20.55 ? ? ? ? ? ? 99  PHE B CA   1 
+ATOM   1836 C C    . PHE B 1 99 ? -2.234  11.277  32.355 1.00 15.56 ? ? ? ? ? ? 99  PHE B C    1 
+ATOM   1837 O O    . PHE B 1 99 ? -3.448  11.150  32.489 0.00 16.69 ? ? ? ? ? ? 99  PHE B O    1 
+ATOM   1838 C CB   . PHE B 1 99 ? -2.373  11.019  29.759 1.00 22.25 ? ? ? ? ? ? 99  PHE B CB   1 
+ATOM   1839 C CG   . PHE B 1 99 ? -2.820  9.586   29.541 1.00 25.51 ? ? ? ? ? ? 99  PHE B CG   1 
+ATOM   1840 C CD1  . PHE B 1 99 ? -1.892  8.647   29.026 1.00 25.13 ? ? ? ? ? ? 99  PHE B CD1  1 
+ATOM   1841 C CD2  . PHE B 1 99 ? -4.113  9.170   29.940 1.00 28.47 ? ? ? ? ? ? 99  PHE B CD2  1 
+ATOM   1842 C CE1  . PHE B 1 99 ? -2.222  7.274   28.976 1.00 21.04 ? ? ? ? ? ? 99  PHE B CE1  1 
+ATOM   1843 C CE2  . PHE B 1 99 ? -4.446  7.799   29.894 1.00 25.86 ? ? ? ? ? ? 99  PHE B CE2  1 
+ATOM   1844 C CZ   . PHE B 1 99 ? -3.488  6.863   29.441 1.00 24.17 ? ? ? ? ? ? 99  PHE B CZ   1 
+ATOM   1845 O OXT  . PHE B 1 99 ? -1.554  11.525  33.354 0.00 16.69 ? ? ? ? ? ? 99  PHE B OXT  1 
+ATOM   1846 H H    . PHE B 1 99 ? 0.193   11.604  31.840 1.00 15.00 ? ? ? ? ? ? 99  PHE B H    1 
+HETATM 1847 C C1   . ARQ C 2 .  ? 1.474   1.321   11.354 1.00 10.36 ? ? ? ? ? ? 401 ARQ A C1   1 
+HETATM 1848 C C2   . ARQ C 2 .  ? 0.562   0.252   12.036 1.00 10.59 ? ? ? ? ? ? 401 ARQ A C2   1 
+HETATM 1849 C C3   . ARQ C 2 .  ? 0.675   2.633   11.410 1.00 7.58  ? ? ? ? ? ? 401 ARQ A C3   1 
+HETATM 1850 C C4   . ARQ C 2 .  ? 1.852   1.006   9.891  1.00 4.50  ? ? ? ? ? ? 401 ARQ A C4   1 
+HETATM 1851 O O4   . ARQ C 2 .  ? 2.664   1.554   12.108 1.00 13.55 ? ? ? ? ? ? 401 ARQ A O4   1 
+HETATM 1852 C C30  . ARQ C 2 .  ? 3.511   0.571   12.400 1.00 11.18 ? ? ? ? ? ? 401 ARQ A C30  1 
+HETATM 1853 O O3   . ARQ C 2 .  ? 3.399   -0.533  11.970 1.00 9.15  ? ? ? ? ? ? 401 ARQ A O3   1 
+HETATM 1854 N N1   . ARQ C 2 .  ? 4.497   0.994   13.193 1.00 11.89 ? ? ? ? ? ? 401 ARQ A N1   1 
+HETATM 1855 C C5   . ARQ C 2 .  ? 5.716   0.269   13.558 1.00 14.02 ? ? ? ? ? ? 401 ARQ A C5   1 
+HETATM 1856 C C6   . ARQ C 2 .  ? 6.953   1.163   13.346 1.00 9.73  ? ? ? ? ? ? 401 ARQ A C6   1 
+HETATM 1857 C C7   . ARQ C 2 .  ? 6.975   1.824   11.998 1.00 9.34  ? ? ? ? ? ? 401 ARQ A C7   1 
+HETATM 1858 C C8   . ARQ C 2 .  ? 6.815   1.051   10.826 1.00 8.95  ? ? ? ? ? ? 401 ARQ A C8   1 
+HETATM 1859 C C9   . ARQ C 2 .  ? 6.791   1.701   9.574  1.00 6.26  ? ? ? ? ? ? 401 ARQ A C9   1 
+HETATM 1860 C C10  . ARQ C 2 .  ? 6.927   3.110   9.519  1.00 5.40  ? ? ? ? ? ? 401 ARQ A C10  1 
+HETATM 1861 C C11  . ARQ C 2 .  ? 7.114   3.232   11.941 1.00 8.18  ? ? ? ? ? ? 401 ARQ A C11  1 
+HETATM 1862 C C12  . ARQ C 2 .  ? 7.085   3.888   10.692 1.00 5.52  ? ? ? ? ? ? 401 ARQ A C12  1 
+HETATM 1863 C C13  . ARQ C 2 .  ? 5.642   -0.319  14.998 1.00 12.77 ? ? ? ? ? ? 401 ARQ A C13  1 
+HETATM 1864 O O1   . ARQ C 2 .  ? 5.248   0.651   15.980 1.00 8.69  ? ? ? ? ? ? 401 ARQ A O1   1 
+HETATM 1865 C C14  . ARQ C 2 .  ? 4.669   -1.525  15.008 1.00 14.15 ? ? ? ? ? ? 401 ARQ A C14  1 
+HETATM 1866 N N2   . ARQ C 2 .  ? 4.998   -2.669  15.910 1.00 16.35 ? ? ? ? ? ? 401 ARQ A N2   1 
+HETATM 1867 C C22  . ARQ C 2 .  ? 5.441   -2.219  17.249 1.00 15.50 ? ? ? ? ? ? 401 ARQ A C22  1 
+HETATM 1868 C C15  . ARQ C 2 .  ? 3.718   -3.441  16.024 1.00 12.33 ? ? ? ? ? ? 401 ARQ A C15  1 
+HETATM 1869 C C16  . ARQ C 2 .  ? 3.724   -4.695  16.883 1.00 6.95  ? ? ? ? ? ? 401 ARQ A C16  1 
+HETATM 1870 C C17  . ARQ C 2 .  ? 4.055   -5.940  16.308 1.00 9.51  ? ? ? ? ? ? 401 ARQ A C17  1 
+HETATM 1871 C C18  . ARQ C 2 .  ? 4.162   -7.106  17.109 1.00 9.70  ? ? ? ? ? ? 401 ARQ A C18  1 
+HETATM 1872 C C19  . ARQ C 2 .  ? 3.957   -7.006  18.505 1.00 3.77  ? ? ? ? ? ? 401 ARQ A C19  1 
+HETATM 1873 C C20  . ARQ C 2 .  ? 3.386   -4.632  18.248 1.00 8.21  ? ? ? ? ? ? 401 ARQ A C20  1 
+HETATM 1874 C C21  . ARQ C 2 .  ? 3.502   -5.791  19.063 1.00 7.45  ? ? ? ? ? ? 401 ARQ A C21  1 
+HETATM 1875 N N3   . ARQ C 2 .  ? 6.121   -3.333  15.291 1.00 13.41 ? ? ? ? ? ? 401 ARQ A N3   1 
+HETATM 1876 C C23  . ARQ C 2 .  ? 6.067   -4.033  14.140 1.00 20.01 ? ? ? ? ? ? 401 ARQ A C23  1 
+HETATM 1877 O O2   . ARQ C 2 .  ? 5.015   -4.224  13.523 1.00 22.49 ? ? ? ? ? ? 401 ARQ A O2   1 
+HETATM 1878 C C27  . ARQ C 2 .  ? 7.360   -4.579  13.674 1.00 23.08 ? ? ? ? ? ? 401 ARQ A C27  1 
+HETATM 1879 C C26  . ARQ C 2 .  ? 7.343   -5.490  12.582 1.00 23.69 ? ? ? ? ? ? 401 ARQ A C26  1 
+HETATM 1880 C C25  . ARQ C 2 .  ? 8.521   -6.101  12.123 1.00 18.68 ? ? ? ? ? ? 401 ARQ A C25  1 
+HETATM 1881 C C24  . ARQ C 2 .  ? 9.714   -5.796  12.796 1.00 19.95 ? ? ? ? ? ? 401 ARQ A C24  1 
+HETATM 1882 C C28  . ARQ C 2 .  ? 8.593   -4.222  14.279 1.00 25.64 ? ? ? ? ? ? 401 ARQ A C28  1 
+HETATM 1883 C C29  . ARQ C 2 .  ? 9.781   -4.839  13.838 1.00 23.32 ? ? ? ? ? ? 401 ARQ A C29  1 
+HETATM 1884 H HN1  . ARQ C 2 .  ? 4.325   1.941   13.433 0.00 0.00  ? ? ? ? ? ? 401 ARQ A HN1  1 
+HETATM 1885 H H5   . ARQ C 2 .  ? 5.812   -0.555  12.861 0.00 0.00  ? ? ? ? ? ? 401 ARQ A H5   1 
+HETATM 1886 H H13  . ARQ C 2 .  ? 6.691   -0.707  15.134 0.00 0.00  ? ? ? ? ? ? 401 ARQ A H13  1 
+HETATM 1887 H HO1  . ARQ C 2 .  ? 4.272   0.697   16.063 0.00 0.00  ? ? ? ? ? ? 401 ARQ A HO1  1 
+HETATM 1888 H HN3  . ARQ C 2 .  ? 7.032   -3.144  15.636 0.00 0.00  ? ? ? ? ? ? 401 ARQ A HN3  1 
+HETATM 1889 O O    . HOH D 3 .  ? 5.120   -2.430  11.475 1.00 17.90 ? ? ? ? ? ? 402 HOH A O    1 
+HETATM 1890 H H1   . HOH D 3 .  ? 4.703   -2.628  12.329 0.00 20.00 ? ? ? ? ? ? 402 HOH A H1   1 
+HETATM 1891 H H2   . HOH D 3 .  ? 4.811   -1.521  11.387 0.00 20.00 ? ? ? ? ? ? 402 HOH A H2   1 
+HETATM 1892 O O    . HOH D 3 .  ? 8.333   -4.450  17.823 1.00 17.83 ? ? ? ? ? ? 403 HOH A O    1 
+HETATM 1893 H H1   . HOH D 3 .  ? 8.259   -3.544  17.504 0.00 20.00 ? ? ? ? ? ? 403 HOH A H1   1 
+HETATM 1894 H H2   . HOH D 3 .  ? 7.430   -4.770  17.707 0.00 20.00 ? ? ? ? ? ? 403 HOH A H2   1 
+HETATM 1895 O O    . HOH D 3 .  ? -1.392  10.401  12.400 1.00 25.70 ? ? ? ? ? ? 405 HOH A O    1 
+HETATM 1896 H H1   . HOH D 3 .  ? -1.110  9.691   12.984 0.00 20.00 ? ? ? ? ? ? 405 HOH A H1   1 
+HETATM 1897 H H2   . HOH D 3 .  ? -1.196  11.201  12.890 0.00 20.00 ? ? ? ? ? ? 405 HOH A H2   1 
+HETATM 1898 O O    . HOH D 3 .  ? -8.545  10.688  13.725 1.00 4.29  ? ? ? ? ? ? 406 HOH A O    1 
+HETATM 1899 H H1   . HOH D 3 .  ? -8.105  11.169  13.015 0.00 20.00 ? ? ? ? ? ? 406 HOH A H1   1 
+HETATM 1900 H H2   . HOH D 3 .  ? -8.992  11.385  14.219 0.00 20.00 ? ? ? ? ? ? 406 HOH A H2   1 
+HETATM 1901 O O    . HOH D 3 .  ? 7.328   3.159   38.192 1.00 63.38 ? ? ? ? ? ? 410 HOH A O    1 
+HETATM 1902 H H1   . HOH D 3 .  ? 7.836   2.868   38.960 0.00 20.00 ? ? ? ? ? ? 410 HOH A H1   1 
+HETATM 1903 H H2   . HOH D 3 .  ? 7.292   2.360   37.640 0.00 20.00 ? ? ? ? ? ? 410 HOH A H2   1 
+HETATM 1904 O O    . HOH E 3 .  ? 18.496  0.062   6.092  1.00 58.99 ? ? ? ? ? ? 407 HOH B O    1 
+HETATM 1905 H H1   . HOH E 3 .  ? 18.810  0.911   5.772  0.00 20.00 ? ? ? ? ? ? 407 HOH B H1   1 
+HETATM 1906 H H2   . HOH E 3 .  ? 17.595  0.283   6.369  0.00 20.00 ? ? ? ? ? ? 407 HOH B H2   1 
+HETATM 1907 O O    . HOH E 3 .  ? 18.639  -4.883  26.553 1.00 13.69 ? ? ? ? ? ? 408 HOH B O    1 
+HETATM 1908 H H1   . HOH E 3 .  ? 19.047  -5.595  27.057 0.00 20.00 ? ? ? ? ? ? 408 HOH B H1   1 
+HETATM 1909 H H2   . HOH E 3 .  ? 18.259  -4.326  27.243 0.00 20.00 ? ? ? ? ? ? 408 HOH B H2   1 
+HETATM 1910 O O    . HOH E 3 .  ? 10.120  3.111   32.180 1.00 13.85 ? ? ? ? ? ? 409 HOH B O    1 
+HETATM 1911 H H1   . HOH E 3 .  ? 10.839  3.269   32.796 0.00 20.00 ? ? ? ? ? ? 409 HOH B H1   1 
+HETATM 1912 H H2   . HOH E 3 .  ? 10.029  3.959   31.733 0.00 20.00 ? ? ? ? ? ? 409 HOH B H2   1 
+# 
+loop_
+_pdbx_poly_seq_scheme.asym_id 
+_pdbx_poly_seq_scheme.entity_id 
+_pdbx_poly_seq_scheme.seq_id 
+_pdbx_poly_seq_scheme.mon_id 
+_pdbx_poly_seq_scheme.ndb_seq_num 
+_pdbx_poly_seq_scheme.pdb_seq_num 
+_pdbx_poly_seq_scheme.auth_seq_num 
+_pdbx_poly_seq_scheme.pdb_mon_id 
+_pdbx_poly_seq_scheme.auth_mon_id 
+_pdbx_poly_seq_scheme.pdb_strand_id 
+_pdbx_poly_seq_scheme.pdb_ins_code 
+_pdbx_poly_seq_scheme.hetero 
+A 1 1  PRO 1  1  1  PRO PRO A . n 
+A 1 2  GLN 2  2  2  GLN GLN A . n 
+A 1 3  ILE 3  3  3  ILE ILE A . n 
+A 1 4  THR 4  4  4  THR THR A . n 
+A 1 5  LEU 5  5  5  LEU LEU A . n 
+A 1 6  TRP 6  6  6  TRP TRP A . n 
+A 1 7  LYS 7  7  7  LYS LYS A . n 
+A 1 8  ARG 8  8  8  ARG ARG A . n 
+A 1 9  PRO 9  9  9  PRO PRO A . n 
+A 1 10 LEU 10 10 10 LEU LEU A . n 
+A 1 11 VAL 11 11 11 VAL VAL A . n 
+A 1 12 THR 12 12 12 THR THR A . n 
+A 1 13 ILE 13 13 13 ILE ILE A . n 
+A 1 14 ARG 14 14 14 ARG ARG A . n 
+A 1 15 ILE 15 15 15 ILE ILE A . n 
+A 1 16 GLY 16 16 16 GLY GLY A . n 
+A 1 17 GLY 17 17 17 GLY GLY A . n 
+A 1 18 GLN 18 18 18 GLN GLN A . n 
+A 1 19 LEU 19 19 19 LEU LEU A . n 
+A 1 20 LYS 20 20 20 LYS LYS A . n 
+A 1 21 GLU 21 21 21 GLU GLU A . n 
+A 1 22 ALA 22 22 22 ALA ALA A . n 
+A 1 23 LEU 23 23 23 LEU LEU A . n 
+A 1 24 LEU 24 24 24 LEU LEU A . n 
+A 1 25 ASP 25 25 25 ASP ASP A . n 
+A 1 26 THR 26 26 26 THR THR A . n 
+A 1 27 GLY 27 27 27 GLY GLY A . n 
+A 1 28 ALA 28 28 28 ALA ALA A . n 
+A 1 29 ASP 29 29 29 ASP ASP A . n 
+A 1 30 ASP 30 30 30 ASP ASP A . n 
+A 1 31 THR 31 31 31 THR THR A . n 
+A 1 32 VAL 32 32 32 VAL VAL A . n 
+A 1 33 LEU 33 33 33 LEU LEU A . n 
+A 1 34 GLU 34 34 34 GLU GLU A . n 
+A 1 35 GLU 35 35 35 GLU GLU A . n 
+A 1 36 MET 36 36 36 MET MET A . n 
+A 1 37 ASN 37 37 37 ASN ASN A . n 
+A 1 38 LEU 38 38 38 LEU LEU A . n 
+A 1 39 PRO 39 39 39 PRO PRO A . n 
+A 1 40 GLY 40 40 40 GLY GLY A . n 
+A 1 41 LYS 41 41 41 LYS LYS A . n 
+A 1 42 TRP 42 42 42 TRP TRP A . n 
+A 1 43 LYS 43 43 43 LYS LYS A . n 
+A 1 44 PRO 44 44 44 PRO PRO A . n 
+A 1 45 LYS 45 45 45 LYS LYS A . n 
+A 1 46 MET 46 46 46 MET MET A . n 
+A 1 47 ILE 47 47 47 ILE ILE A . n 
+A 1 48 GLY 48 48 48 GLY GLY A . n 
+A 1 49 GLY 49 49 49 GLY GLY A . n 
+A 1 50 ILE 50 50 50 ILE ILE A . n 
+A 1 51 GLY 51 51 51 GLY GLY A . n 
+A 1 52 GLY 52 52 52 GLY GLY A . n 
+A 1 53 PHE 53 53 53 PHE PHE A . n 
+A 1 54 ILE 54 54 54 ILE ILE A . n 
+A 1 55 LYS 55 55 55 LYS LYS A . n 
+A 1 56 VAL 56 56 56 VAL VAL A . n 
+A 1 57 ARG 57 57 57 ARG ARG A . n 
+A 1 58 GLN 58 58 58 GLN GLN A . n 
+A 1 59 TYR 59 59 59 TYR TYR A . n 
+A 1 60 ASP 60 60 60 ASP ASP A . n 
+A 1 61 GLN 61 61 61 GLN GLN A . n 
+A 1 62 ILE 62 62 62 ILE ILE A . n 
+A 1 63 PRO 63 63 63 PRO PRO A . n 
+A 1 64 VAL 64 64 64 VAL VAL A . n 
+A 1 65 GLU 65 65 65 GLU GLU A . n 
+A 1 66 ILE 66 66 66 ILE ILE A . n 
+A 1 67 CYS 67 67 67 CYS CYS A . n 
+A 1 68 GLY 68 68 68 GLY GLY A . n 
+A 1 69 HIS 69 69 69 HIS HIS A . n 
+A 1 70 LYS 70 70 70 LYS LYS A . n 
+A 1 71 ALA 71 71 71 ALA ALA A . n 
+A 1 72 ILE 72 72 72 ILE ILE A . n 
+A 1 73 GLY 73 73 73 GLY GLY A . n 
+A 1 74 THR 74 74 74 THR THR A . n 
+A 1 75 VAL 75 75 75 VAL VAL A . n 
+A 1 76 LEU 76 76 76 LEU LEU A . n 
+A 1 77 VAL 77 77 77 VAL VAL A . n 
+A 1 78 GLY 78 78 78 GLY GLY A . n 
+A 1 79 PRO 79 79 79 PRO PRO A . n 
+A 1 80 THR 80 80 80 THR THR A . n 
+A 1 81 PRO 81 81 81 PRO PRO A . n 
+A 1 82 VAL 82 82 82 VAL VAL A . n 
+A 1 83 ASN 83 83 83 ASN ASN A . n 
+A 1 84 ILE 84 84 84 ILE ILE A . n 
+A 1 85 ILE 85 85 85 ILE ILE A . n 
+A 1 86 GLY 86 86 86 GLY GLY A . n 
+A 1 87 ARG 87 87 87 ARG ARG A . n 
+A 1 88 ASN 88 88 88 ASN ASN A . n 
+A 1 89 LEU 89 89 89 LEU LEU A . n 
+A 1 90 LEU 90 90 90 LEU LEU A . n 
+A 1 91 THR 91 91 91 THR THR A . n 
+A 1 92 GLN 92 92 92 GLN GLN A . n 
+A 1 93 ILE 93 93 93 ILE ILE A . n 
+A 1 94 GLY 94 94 94 GLY GLY A . n 
+A 1 95 CYS 95 95 95 CYS CYS A . n 
+A 1 96 THR 96 96 96 THR THR A . n 
+A 1 97 LEU 97 97 97 LEU LEU A . n 
+A 1 98 ASN 98 98 98 ASN ASN A . n 
+A 1 99 PHE 99 99 99 PHE PHE A . n 
+B 1 1  PRO 1  1  1  PRO PRO B . n 
+B 1 2  GLN 2  2  2  GLN GLN B . n 
+B 1 3  ILE 3  3  3  ILE ILE B . n 
+B 1 4  THR 4  4  4  THR THR B . n 
+B 1 5  LEU 5  5  5  LEU LEU B . n 
+B 1 6  TRP 6  6  6  TRP TRP B . n 
+B 1 7  LYS 7  7  7  LYS LYS B . n 
+B 1 8  ARG 8  8  8  ARG ARG B . n 
+B 1 9  PRO 9  9  9  PRO PRO B . n 
+B 1 10 LEU 10 10 10 LEU LEU B . n 
+B 1 11 VAL 11 11 11 VAL VAL B . n 
+B 1 12 THR 12 12 12 THR THR B . n 
+B 1 13 ILE 13 13 13 ILE ILE B . n 
+B 1 14 ARG 14 14 14 ARG ARG B . n 
+B 1 15 ILE 15 15 15 ILE ILE B . n 
+B 1 16 GLY 16 16 16 GLY GLY B . n 
+B 1 17 GLY 17 17 17 GLY GLY B . n 
+B 1 18 GLN 18 18 18 GLN GLN B . n 
+B 1 19 LEU 19 19 19 LEU LEU B . n 
+B 1 20 LYS 20 20 20 LYS LYS B . n 
+B 1 21 GLU 21 21 21 GLU GLU B . n 
+B 1 22 ALA 22 22 22 ALA ALA B . n 
+B 1 23 LEU 23 23 23 LEU LEU B . n 
+B 1 24 LEU 24 24 24 LEU LEU B . n 
+B 1 25 ASP 25 25 25 ASP ASP B . n 
+B 1 26 THR 26 26 26 THR THR B . n 
+B 1 27 GLY 27 27 27 GLY GLY B . n 
+B 1 28 ALA 28 28 28 ALA ALA B . n 
+B 1 29 ASP 29 29 29 ASP ASP B . n 
+B 1 30 ASP 30 30 30 ASP ASP B . n 
+B 1 31 THR 31 31 31 THR THR B . n 
+B 1 32 VAL 32 32 32 VAL VAL B . n 
+B 1 33 LEU 33 33 33 LEU LEU B . n 
+B 1 34 GLU 34 34 34 GLU GLU B . n 
+B 1 35 GLU 35 35 35 GLU GLU B . n 
+B 1 36 MET 36 36 36 MET MET B . n 
+B 1 37 ASN 37 37 37 ASN ASN B . n 
+B 1 38 LEU 38 38 38 LEU LEU B . n 
+B 1 39 PRO 39 39 39 PRO PRO B . n 
+B 1 40 GLY 40 40 40 GLY GLY B . n 
+B 1 41 LYS 41 41 41 LYS LYS B . n 
+B 1 42 TRP 42 42 42 TRP TRP B . n 
+B 1 43 LYS 43 43 43 LYS LYS B . n 
+B 1 44 PRO 44 44 44 PRO PRO B . n 
+B 1 45 LYS 45 45 45 LYS LYS B . n 
+B 1 46 MET 46 46 46 MET MET B . n 
+B 1 47 ILE 47 47 47 ILE ILE B . n 
+B 1 48 GLY 48 48 48 GLY GLY B . n 
+B 1 49 GLY 49 49 49 GLY GLY B . n 
+B 1 50 ILE 50 50 50 ILE ILE B . n 
+B 1 51 GLY 51 51 51 GLY GLY B . n 
+B 1 52 GLY 52 52 52 GLY GLY B . n 
+B 1 53 PHE 53 53 53 PHE PHE B . n 
+B 1 54 ILE 54 54 54 ILE ILE B . n 
+B 1 55 LYS 55 55 55 LYS LYS B . n 
+B 1 56 VAL 56 56 56 VAL VAL B . n 
+B 1 57 ARG 57 57 57 ARG ARG B . n 
+B 1 58 GLN 58 58 58 GLN GLN B . n 
+B 1 59 TYR 59 59 59 TYR TYR B . n 
+B 1 60 ASP 60 60 60 ASP ASP B . n 
+B 1 61 GLN 61 61 61 GLN GLN B . n 
+B 1 62 ILE 62 62 62 ILE ILE B . n 
+B 1 63 PRO 63 63 63 PRO PRO B . n 
+B 1 64 VAL 64 64 64 VAL VAL B . n 
+B 1 65 GLU 65 65 65 GLU GLU B . n 
+B 1 66 ILE 66 66 66 ILE ILE B . n 
+B 1 67 CYS 67 67 67 CYS CYS B . n 
+B 1 68 GLY 68 68 68 GLY GLY B . n 
+B 1 69 HIS 69 69 69 HIS HIS B . n 
+B 1 70 LYS 70 70 70 LYS LYS B . n 
+B 1 71 ALA 71 71 71 ALA ALA B . n 
+B 1 72 ILE 72 72 72 ILE ILE B . n 
+B 1 73 GLY 73 73 73 GLY GLY B . n 
+B 1 74 THR 74 74 74 THR THR B . n 
+B 1 75 VAL 75 75 75 VAL VAL B . n 
+B 1 76 LEU 76 76 76 LEU LEU B . n 
+B 1 77 VAL 77 77 77 VAL VAL B . n 
+B 1 78 GLY 78 78 78 GLY GLY B . n 
+B 1 79 PRO 79 79 79 PRO PRO B . n 
+B 1 80 THR 80 80 80 THR THR B . n 
+B 1 81 PRO 81 81 81 PRO PRO B . n 
+B 1 82 VAL 82 82 82 VAL VAL B . n 
+B 1 83 ASN 83 83 83 ASN ASN B . n 
+B 1 84 ILE 84 84 84 ILE ILE B . n 
+B 1 85 ILE 85 85 85 ILE ILE B . n 
+B 1 86 GLY 86 86 86 GLY GLY B . n 
+B 1 87 ARG 87 87 87 ARG ARG B . n 
+B 1 88 ASN 88 88 88 ASN ASN B . n 
+B 1 89 LEU 89 89 89 LEU LEU B . n 
+B 1 90 LEU 90 90 90 LEU LEU B . n 
+B 1 91 THR 91 91 91 THR THR B . n 
+B 1 92 GLN 92 92 92 GLN GLN B . n 
+B 1 93 ILE 93 93 93 ILE ILE B . n 
+B 1 94 GLY 94 94 94 GLY GLY B . n 
+B 1 95 CYS 95 95 95 CYS CYS B . n 
+B 1 96 THR 96 96 96 THR THR B . n 
+B 1 97 LEU 97 97 97 LEU LEU B . n 
+B 1 98 ASN 98 98 98 ASN ASN B . n 
+B 1 99 PHE 99 99 99 PHE PHE B . n 
+# 
+loop_
+_software.name 
+_software.classification 
+_software.version 
+_software.citation_id 
+_software.pdbx_ordinal 
+X-PLOR 'model building' 2.0 ? 1 
+X-PLOR refinement       2.0 ? 2 
+# 
+loop_
+_pdbx_version.entry_id 
+_pdbx_version.revision_date 
+_pdbx_version.major_version 
+_pdbx_version.minor_version 
+_pdbx_version.revision_type 
+_pdbx_version.details 
+3AID 2008-03-03 3 2    'Version format compliance' 'compliance with PDB format V.3.15'          
+3AID 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' 
+# 
+loop_
+_pdbx_unobs_or_zero_occ_atoms.id 
+_pdbx_unobs_or_zero_occ_atoms.polymer_flag 
+_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 
+_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 
+_pdbx_unobs_or_zero_occ_atoms.auth_asym_id 
+_pdbx_unobs_or_zero_occ_atoms.auth_comp_id 
+_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 
+_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code 
+_pdbx_unobs_or_zero_occ_atoms.auth_atom_id 
+_pdbx_unobs_or_zero_occ_atoms.label_alt_id 
+1 Y 0 1 A PHE 99 ? O   ? 
+2 Y 0 1 A PHE 99 ? OXT ? 
+3 Y 0 1 B PHE 99 ? O   ? 
+4 Y 0 1 B PHE 99 ? OXT ? 
+# 
+_pdbx_struct_assembly.id                   1 
+_pdbx_struct_assembly.details              author_and_software_defined_assembly 
+_pdbx_struct_assembly.method_details       PISA 
+_pdbx_struct_assembly.oligomeric_details   dimeric 
+_pdbx_struct_assembly.oligomeric_count     2 
+# 
+_pdbx_struct_assembly_gen.assembly_id       1 
+_pdbx_struct_assembly_gen.oper_expression   1 
+_pdbx_struct_assembly_gen.asym_id_list      A,C,D,B,E 
+# 
+loop_
+_pdbx_struct_assembly_prop.biol_id 
+_pdbx_struct_assembly_prop.type 
+_pdbx_struct_assembly_prop.value 
+_pdbx_struct_assembly_prop.details 
+1 'ABSA (A^2)' 4910 ? 
+1 'SSA (A^2)'  9760 ? 
+1 MORE         -18  ? 
+# 
+_pdbx_struct_oper_list.id                   1 
+_pdbx_struct_oper_list.type                 'identity operation' 
+_pdbx_struct_oper_list.name                 1_555 
+_pdbx_struct_oper_list.symmetry_operation   x,y,z 
+_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
+_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[1]            0.0000000000 
+_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
+_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[2]            0.0000000000 
+_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
+_pdbx_struct_oper_list.vector[3]            0.0000000000 
+# 
+loop_
+_pdbx_nonpoly_scheme.asym_id 
+_pdbx_nonpoly_scheme.entity_id 
+_pdbx_nonpoly_scheme.mon_id 
+_pdbx_nonpoly_scheme.ndb_seq_num 
+_pdbx_nonpoly_scheme.pdb_seq_num 
+_pdbx_nonpoly_scheme.auth_seq_num 
+_pdbx_nonpoly_scheme.pdb_mon_id 
+_pdbx_nonpoly_scheme.auth_mon_id 
+_pdbx_nonpoly_scheme.pdb_strand_id 
+_pdbx_nonpoly_scheme.pdb_ins_code 
+C 2 ARQ 1 401 401 ARQ ARQ A . 
+D 3 HOH 1 402 402 HOH HOH A . 
+D 3 HOH 2 403 403 HOH HOH A . 
+D 3 HOH 3 405 405 HOH HOH A . 
+D 3 HOH 4 406 406 HOH HOH A . 
+D 3 HOH 5 410 410 HOH HOH A . 
+E 3 HOH 1 407 407 HOH HOH B . 
+E 3 HOH 2 408 408 HOH HOH B . 
+E 3 HOH 3 409 409 HOH HOH B . 
+# 
+loop_
+_pdbx_validate_rmsd_angle.id 
+_pdbx_validate_rmsd_angle.PDB_model_num 
+_pdbx_validate_rmsd_angle.auth_atom_id_1 
+_pdbx_validate_rmsd_angle.auth_asym_id_1 
+_pdbx_validate_rmsd_angle.auth_comp_id_1 
+_pdbx_validate_rmsd_angle.auth_seq_id_1 
+_pdbx_validate_rmsd_angle.PDB_ins_code_1 
+_pdbx_validate_rmsd_angle.label_alt_id_1 
+_pdbx_validate_rmsd_angle.auth_atom_id_2 
+_pdbx_validate_rmsd_angle.auth_asym_id_2 
+_pdbx_validate_rmsd_angle.auth_comp_id_2 
+_pdbx_validate_rmsd_angle.auth_seq_id_2 
+_pdbx_validate_rmsd_angle.PDB_ins_code_2 
+_pdbx_validate_rmsd_angle.label_alt_id_2 
+_pdbx_validate_rmsd_angle.auth_atom_id_3 
+_pdbx_validate_rmsd_angle.auth_asym_id_3 
+_pdbx_validate_rmsd_angle.auth_comp_id_3 
+_pdbx_validate_rmsd_angle.auth_seq_id_3 
+_pdbx_validate_rmsd_angle.PDB_ins_code_3 
+_pdbx_validate_rmsd_angle.label_alt_id_3 
+_pdbx_validate_rmsd_angle.angle_deviation 
+1 1 NE A ARG 8  ? ? CZ A ARG 8  ? ? NH1 A ARG 8  ? ? 3.6   
+2 1 NE A ARG 8  ? ? CZ A ARG 8  ? ? NH2 A ARG 8  ? ? -3.8  
+3 1 C  B GLY 16 ? ? N  B GLY 17 ? ? CA  B GLY 17 ? ? -13.0 
+4 1 NE B ARG 87 ? ? CZ B ARG 87 ? ? NH1 B ARG 87 ? ? 3.0   
+# 
+_pdbx_validate_torsion.id              1 
+_pdbx_validate_torsion.PDB_model_num   1 
+_pdbx_validate_torsion.auth_comp_id    GLU 
+_pdbx_validate_torsion.auth_asym_id    A 
+_pdbx_validate_torsion.auth_seq_id     35 
+_pdbx_validate_torsion.PDB_ins_code    ? 
+_pdbx_validate_torsion.phi             -41.76 
+_pdbx_validate_torsion.psi             108.21 
+# 
+loop_
+_pdbx_validate_peptide_omega.id 
+_pdbx_validate_peptide_omega.PDB_model_num 
+_pdbx_validate_peptide_omega.auth_comp_id_1 
+_pdbx_validate_peptide_omega.auth_asym_id_1 
+_pdbx_validate_peptide_omega.auth_seq_id_1 
+_pdbx_validate_peptide_omega.PDB_ins_code_1 
+_pdbx_validate_peptide_omega.auth_comp_id_2 
+_pdbx_validate_peptide_omega.auth_asym_id_2 
+_pdbx_validate_peptide_omega.auth_seq_id_2 
+_pdbx_validate_peptide_omega.PDB_ins_code_2 
+_pdbx_validate_peptide_omega.omega 
+1 1 PRO B 1  ? GLN B 2  ? 131.857  
+2 1 ASN B 98 ? PHE B 99 ? -122.454 
+# 
+loop_
+_pdbx_validate_chiral.id 
+_pdbx_validate_chiral.PDB_model_num 
+_pdbx_validate_chiral.auth_comp_id 
+_pdbx_validate_chiral.auth_asym_id 
+_pdbx_validate_chiral.auth_seq_id 
+_pdbx_validate_chiral.PDB_ins_code 
+_pdbx_validate_chiral.details 
+_pdbx_validate_chiral.omega 
+1 1 PRO A 1  ? 'Expecting L Found D WRONG HAND'    -20.210 
+2 1 ILE A 50 ? 'Expecting L Found L OUTSIDE RANGE' 21.813  
+3 1 GLN A 61 ? 'Expecting L Found L OUTSIDE RANGE' 23.281  
+4 1 VAL A 64 ? 'Expecting L Found L OUTSIDE RANGE' 22.866  
+5 1 PRO B 1  ? 'Expecting L Found D WRONG HAND'    -25.807 
+6 1 LYS B 7  ? 'Expecting L Found L OUTSIDE RANGE' 23.439  
+7 1 GLN B 61 ? 'Expecting L Found L OUTSIDE RANGE' 23.530  
+8 1 VAL B 77 ? 'Expecting L Found L OUTSIDE RANGE' 24.832  
+9 1 PHE B 99 ? 'Expecting L Found D WRONG HAND'    -21.536 
+# 
+loop_
+_pdbx_validate_planes.id 
+_pdbx_validate_planes.PDB_model_num 
+_pdbx_validate_planes.auth_comp_id 
+_pdbx_validate_planes.auth_asym_id 
+_pdbx_validate_planes.auth_seq_id 
+_pdbx_validate_planes.PDB_ins_code 
+_pdbx_validate_planes.rmsd 
+_pdbx_validate_planes.type 
+1 1 ARG A 87 ? 0.198 'SIDE CHAIN' 
+2 1 ARG B 87 ? 0.130 'SIDE CHAIN' 
+# 
+loop_
+_pdbx_entity_nonpoly.entity_id 
+_pdbx_entity_nonpoly.name 
+_pdbx_entity_nonpoly.comp_id 
+2 'BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM' ARQ 
+3 water                                                                                                HOH 
+# 
diff --git a/moldesign/_tests/data/3aid.pdb b/moldesign/_tests/data/3aid.pdb
new file mode 100644
index 0000000..821fd19
--- /dev/null
+++ b/moldesign/_tests/data/3aid.pdb
@@ -0,0 +1,2354 @@
+HEADER    ASPARTYL PROTEASE                       15-MAY-97   3AID              
+TITLE     A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE                          
+TITLE    2 CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND CHEMICAL                  
+TITLE    3 SYNTHESIS OF AN AMINIMIDE PEPTIDE ISOSTERE                           
+COMPND    MOL_ID: 1;                                                            
+COMPND   2 MOLECULE: HUMAN IMMUNODEFICIENCY VIRUS PROTEASE;                     
+COMPND   3 CHAIN: A, B;                                                         
+COMPND   4 SYNONYM: HIV PROTEASE, HIV PR;                                       
+COMPND   5 EC: 3.4.23.16;                                                       
+COMPND   6 ENGINEERED: YES;                                                     
+COMPND   7 MUTATION: YES                                                        
+SOURCE    MOL_ID: 1;                                                            
+SOURCE   2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1;                 
+SOURCE   3 ORGANISM_TAXID: 11676;                                               
+SOURCE   4 VARIANT: SF1 ISOLATE;                                                
+SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
+SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
+KEYWDS    ASPARTYL PROTEASE, PROTEASE, HIV, PEPTIDE ISOSTERE                    
+KEYWDS   2 INHIBITOR, DRUG DESIGN                                               
+EXPDTA    X-RAY DIFFRACTION                                                     
+AUTHOR    E.E.RUTENBER,R.M.STROUD                                               
+REVDAT   3   24-FEB-09 3AID    1       VERSN                                    
+REVDAT   2   01-APR-03 3AID    1       JRNL                                     
+REVDAT   1   17-SEP-97 3AID    0                                                
+JRNL        AUTH   E.E.RUTENBER,F.MCPHEE,A.P.KAPLAN,S.L.GALLION,                
+JRNL        AUTH 2 J.C.HOGAN JR.,C.S.CRAIK,R.M.STROUD                           
+JRNL        TITL   A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE                 
+JRNL        TITL 2 CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND                   
+JRNL        TITL 3 CHEMICAL SYNTHESIS OF AN AMINIMIDE PEPTIDE                   
+JRNL        TITL 4 ISOSTERE.                                                    
+JRNL        REF    BIOORG.MED.CHEM.              V.   4  1545 1996              
+JRNL        REFN                   ISSN 0968-0896                               
+JRNL        PMID   8894111                                                      
+JRNL        DOI    10.1016/0968-0896(96)00147-2                                 
+REMARK   1                                                                      
+REMARK   2                                                                      
+REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
+REMARK   3                                                                      
+REMARK   3 REFINEMENT.                                                          
+REMARK   3   PROGRAM     : X-PLOR 2.0                                           
+REMARK   3   AUTHORS     : BRUNGER                                              
+REMARK   3                                                                      
+REMARK   3  DATA USED IN REFINEMENT.                                            
+REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
+REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 7.00                           
+REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
+REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
+REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
+REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 88.0                           
+REMARK   3   NUMBER OF REFLECTIONS             : 6864                           
+REMARK   3                                                                      
+REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
+REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
+REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
+REMARK   3   R VALUE            (WORKING SET) : 0.180                           
+REMARK   3   FREE R VALUE                     : NULL                            
+REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
+REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
+REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
+REMARK   3                                                                      
+REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
+REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
+REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
+REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
+REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
+REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
+REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
+REMARK   3   BIN FREE R VALUE                    : NULL                         
+REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
+REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
+REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
+REMARK   3                                                                      
+REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
+REMARK   3   PROTEIN ATOMS            : 1846                                    
+REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
+REMARK   3   HETEROGEN ATOMS          : 42                                      
+REMARK   3   SOLVENT ATOMS            : 24                                      
+REMARK   3                                                                      
+REMARK   3  B VALUES.                                                           
+REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
+REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
+REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
+REMARK   3    B11 (A**2) : NULL                                                 
+REMARK   3    B22 (A**2) : NULL                                                 
+REMARK   3    B33 (A**2) : NULL                                                 
+REMARK   3    B12 (A**2) : NULL                                                 
+REMARK   3    B13 (A**2) : NULL                                                 
+REMARK   3    B23 (A**2) : NULL                                                 
+REMARK   3                                                                      
+REMARK   3  ESTIMATED COORDINATE ERROR.                                         
+REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
+REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
+REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
+REMARK   3                                                                      
+REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
+REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
+REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
+REMARK   3                                                                      
+REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
+REMARK   3   BOND LENGTHS                 (A) : 0.021                           
+REMARK   3   BOND ANGLES            (DEGREES) : 3.50                            
+REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 30.10                           
+REMARK   3   IMPROPER ANGLES        (DEGREES) : 16.40                           
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
+REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
+REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
+REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
+REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
+REMARK   3                                                                      
+REMARK   3  NCS MODEL : NULL                                                    
+REMARK   3                                                                      
+REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
+REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
+REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
+REMARK   3                                                                      
+REMARK   3  PARAMETER FILE  1  : PARAM19X.PRO                                   
+REMARK   3  PARAMETER FILE  2  : NULL                                           
+REMARK   3  PARAMETER FILE  3  : NULL                                           
+REMARK   3  TOPOLOGY FILE  1   : TOPH19X.PRO                                    
+REMARK   3  TOPOLOGY FILE  2   : NULL                                           
+REMARK   3  TOPOLOGY FILE  3   : NULL                                           
+REMARK   3                                                                      
+REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
+REMARK   4                                                                      
+REMARK   4 3AID COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
+REMARK 100                                                                      
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
+REMARK 200                                                                      
+REMARK 200 EXPERIMENTAL DETAILS                                                 
+REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
+REMARK 200  DATE OF DATA COLLECTION        : JAN-95                             
+REMARK 200  TEMPERATURE           (KELVIN) : 287                                
+REMARK 200  PH                             : 5.4                                
+REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
+REMARK 200                                                                      
+REMARK 200  SYNCHROTRON              (Y/N) : N                                  
+REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
+REMARK 200  BEAMLINE                       : NULL                               
+REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RUH3R                       
+REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
+REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
+REMARK 200  MONOCHROMATOR                  : GRAPHITE(002)                      
+REMARK 200  OPTICS                         : NULL                               
+REMARK 200                                                                      
+REMARK 200  DETECTOR TYPE                  : AREA DETECTOR                      
+REMARK 200  DETECTOR MANUFACTURER          : SIEMENS                            
+REMARK 200  INTENSITY-INTEGRATION SOFTWARE : SIEMENS                            
+REMARK 200  DATA SCALING SOFTWARE          : SIEMENS                            
+REMARK 200                                                                      
+REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14215                              
+REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
+REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000                            
+REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
+REMARK 200                                                                      
+REMARK 200 OVERALL.                                                             
+REMARK 200  COMPLETENESS FOR RANGE     (%) : 87.0                               
+REMARK 200  DATA REDUNDANCY                : 2.200                              
+REMARK 200  R MERGE                    (I) : 0.08100                            
+REMARK 200  R SYM                      (I) : 0.08100                            
+REMARK 200   FOR THE DATA SET  : NULL                               
+REMARK 200                                                                      
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
+REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
+REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
+REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
+REMARK 200  R SYM FOR SHELL            (I) : NULL                               
+REMARK 200   FOR SHELL         : NULL                               
+REMARK 200                                                                      
+REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
+REMARK 200 SOFTWARE USED: X-PLOR 2.0                                            
+REMARK 200 STARTING MODEL: PDB ENTRY 3HVP                                       
+REMARK 200                                                                      
+REMARK 200 REMARK: NULL                                                         
+REMARK 280                                                                      
+REMARK 280 CRYSTAL                                                              
+REMARK 280 SOLVENT CONTENT, VS   (%): 48.04                                     
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.37                     
+REMARK 280                                                                      
+REMARK 280 CRYSTALLIZATION CONDITIONS: PH 5.4                                   
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
+REMARK 290                                                                      
+REMARK 290      SYMOP   SYMMETRY                                                
+REMARK 290     NNNMMM   OPERATOR                                                
+REMARK 290       1555   X,Y,Z                                                   
+REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
+REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
+REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
+REMARK 290                                                                      
+REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
+REMARK 290           MMM -> TRANSLATION VECTOR                                  
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
+REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
+REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
+REMARK 290 RELATED MOLECULES.                                                   
+REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       26.55000            
+REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       31.60000            
+REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       30.50000            
+REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       31.60000            
+REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.55000            
+REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       30.50000            
+REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
+REMARK 290                                                                      
+REMARK 290 REMARK: NULL                                                         
+REMARK 300                                                                      
+REMARK 300 BIOMOLECULE: 1                                                       
+REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
+REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
+REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
+REMARK 300 BURIED SURFACE AREA.                                                 
+REMARK 350                                                                      
+REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
+REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
+REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
+REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
+REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 1                                                       
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
+REMARK 350 SOFTWARE USED: PISA                                                  
+REMARK 350 TOTAL BURIED SURFACE AREA: 4910 ANGSTROM**2                          
+REMARK 350 SURFACE AREA OF THE COMPLEX: 9760 ANGSTROM**2                        
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -18.0 KCAL/MOL                        
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 480                                                                      
+REMARK 480 ZERO OCCUPANCY ATOM                                                  
+REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
+REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
+REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
+REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
+REMARK 480   M RES C SSEQI ATOMS                                                
+REMARK 480     PHE A   99   O     OXT                                           
+REMARK 480     PHE B   99   O     OXT                                           
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
+REMARK 500                                                                      
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
+REMARK 500    ARG A   8   NE  -  CZ  -  NH1 ANGL. DEV. =   3.6 DEGREES          
+REMARK 500    ARG A   8   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.8 DEGREES          
+REMARK 500    GLY B  17   C   -  N   -  CA  ANGL. DEV. = -13.0 DEGREES          
+REMARK 500    ARG B  87   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: TORSION ANGLES                                             
+REMARK 500                                                                      
+REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
+REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI        PSI       PHI                                   
+REMARK 500    GLU A  35      108.21    -41.76                                   
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
+REMARK 500                                                                      
+REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
+REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
+REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
+REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
+REMARK 500                                 MODEL     OMEGA                      
+REMARK 500 PRO B    1     GLN B    2                  131.86                    
+REMARK 500 ASN B   98     PHE B   99                 -122.45                    
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
+REMARK 500                                                                      
+REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
+REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
+REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
+REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
+REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI        RMS     TYPE                                    
+REMARK 500    ARG A  87         0.20    SIDE_CHAIN                              
+REMARK 500    ARG B  87         0.13    SIDE_CHAIN                              
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
+REMARK 500                                                                      
+REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
+REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
+REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
+REMARK 500                                                                      
+REMARK 500   M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                
+REMARK 500     PRO A   1       144.2                     ALPHA-CARBON           
+REMARK 500     PRO B   1       137.7                     ALPHA-CARBON           
+REMARK 500     PHE B  99       141.9                     ALPHA-CARBON           
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 800                                                                      
+REMARK 800 SITE                                                                 
+REMARK 800 SITE_IDENTIFIER: AC1                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ARQ A 401                 
+DBREF  3AID A    1    99  UNP    P03369   POL_HV1A2       57    155             
+DBREF  3AID B    1    99  UNP    P03369   POL_HV1A2       57    155             
+SEQADV 3AID LYS A    7  UNP  P03369    GLN    63 ENGINEERED                     
+SEQADV 3AID LYS B    7  UNP  P03369    GLN    63 ENGINEERED                     
+SEQRES   1 A   99  PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE          
+SEQRES   2 A   99  ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR          
+SEQRES   3 A   99  GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO          
+SEQRES   4 A   99  GLY LYS TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY          
+SEQRES   5 A   99  PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO VAL GLU          
+SEQRES   6 A   99  ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY          
+SEQRES   7 A   99  PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR          
+SEQRES   8 A   99  GLN ILE GLY CYS THR LEU ASN PHE                              
+SEQRES   1 B   99  PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE          
+SEQRES   2 B   99  ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR          
+SEQRES   3 B   99  GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO          
+SEQRES   4 B   99  GLY LYS TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY          
+SEQRES   5 B   99  PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO VAL GLU          
+SEQRES   6 B   99  ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY          
+SEQRES   7 B   99  PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR          
+SEQRES   8 B   99  GLN ILE GLY CYS THR LEU ASN PHE                              
+HET    ARQ  A 401      42                                                       
+HETNAM     ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-               
+HETNAM   2 ARQ  ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM                
+FORMUL   3  ARQ    C30 H38 N3 O4 1+                                             
+FORMUL   4  HOH   *8(H2 O)                                                      
+HELIX    1   1 ARG A   87  LEU A   90  1                                   4    
+HELIX    2   2 ARG B   87  LEU B   90  1                                   4    
+SHEET    1   A 4 GLN A  18  LEU A  23  0                                        
+SHEET    2   A 4 LEU A  10  ILE A  15 -1  N  ILE A  15   O  GLN A  18           
+SHEET    3   A 4 ILE A  62  ILE A  66 -1  N  GLU A  65   O  ARG A  14           
+SHEET    4   A 4 HIS A  69  GLY A  73 -1  N  GLY A  73   O  ILE A  62           
+SHEET    1   B 3 LYS A  43  GLY A  49  0                                        
+SHEET    2   B 3 GLY A  52  TYR A  59 -1  N  GLN A  58   O  LYS A  43           
+SHEET    3   B 3 VAL A  75  GLY A  78 -1  N  VAL A  77   O  ARG A  57           
+SHEET    1   C 2 THR A  96  ASN A  98  0                                        
+SHEET    2   C 2 THR B  96  ASN B  98 -1  N  ASN B  98   O  THR A  96           
+SHEET    1   D 2 LEU B  10  ILE B  15  0                                        
+SHEET    2   D 2 GLN B  18  LEU B  23 -1  N  ALA B  22   O  VAL B  11           
+SHEET    1   E 3 TRP B  42  GLY B  49  0                                        
+SHEET    2   E 3 GLY B  52  TYR B  59 -1  N  GLN B  58   O  LYS B  43           
+SHEET    3   E 3 VAL B  75  GLY B  78 -1  N  VAL B  77   O  ARG B  57           
+SHEET    1   F 2 ILE B  62  ILE B  66  0                                        
+SHEET    2   F 2 HIS B  69  GLY B  73 -1  N  GLY B  73   O  ILE B  62           
+SITE     1 AC1 10 ASP A  25  GLY A  27  ALA A  28  ILE A  50                    
+SITE     2 AC1 10 HOH A 402  LEU B  23  ASP B  25  GLY B  27                    
+SITE     3 AC1 10 GLY B  49  ILE B  50                                          
+CRYST1   53.100   61.000   63.200  90.00  90.00  90.00 P 21 21 21    8          
+ORIGX1      1.000000  0.000000  0.000000        0.00000                         
+ORIGX2      0.000000  1.000000  0.000000        0.00000                         
+ORIGX3      0.000000  0.000000  1.000000        0.00000                         
+SCALE1      0.018832  0.000000  0.000000        0.00000                         
+SCALE2      0.000000  0.016393  0.000000        0.00000                         
+SCALE3      0.000000  0.000000  0.015823        0.00000                         
+ATOM      1  N   PRO A   1      -2.555   9.253  34.411  1.00 30.60           N  
+ATOM      2  CA  PRO A   1      -1.620   8.250  33.848  1.00 28.31           C  
+ATOM      3  C   PRO A   1      -0.108   8.328  33.944  1.00 23.58           C  
+ATOM      4  O   PRO A   1       0.501   8.910  33.067  1.00 29.57           O  
+ATOM      5  CB  PRO A   1      -2.238   6.879  33.989  1.00 28.94           C  
+ATOM      6  CG  PRO A   1      -3.624   7.314  33.540  1.00 32.55           C  
+ATOM      7  CD  PRO A   1      -3.859   8.575  34.395  1.00 34.64           C  
+ATOM      8  H2  PRO A   1      -2.308   9.752  35.280  0.00  0.00           H  
+ATOM      9  H3  PRO A   1      -2.623  10.035  33.697  0.00  0.00           H  
+ATOM     10  N   GLN A   2       0.519   7.674  34.926  1.00 20.68           N  
+ATOM     11  CA  GLN A   2       1.942   7.366  34.601  1.00 22.20           C  
+ATOM     12  C   GLN A   2       2.286   5.899  34.319  1.00 22.20           C  
+ATOM     13  O   GLN A   2       2.239   5.053  35.212  1.00 24.91           O  
+ATOM     14  CB  GLN A   2       3.002   7.941  35.586  1.00 22.73           C  
+ATOM     15  CG  GLN A   2       4.462   7.592  35.145  1.00 23.29           C  
+ATOM     16  CD  GLN A   2       5.541   8.058  36.132  1.00 23.86           C  
+ATOM     17  OE1 GLN A   2       6.166   9.080  35.963  1.00 21.61           O  
+ATOM     18  NE2 GLN A   2       5.815   7.280  37.164  1.00 21.66           N  
+ATOM     19  H   GLN A   2       0.038   7.260  35.695  1.00 15.00           H  
+ATOM     20 HE21 GLN A   2       6.517   7.687  37.741  1.00 15.00           H  
+ATOM     21 HE22 GLN A   2       5.386   6.401  37.335  1.00 15.00           H  
+ATOM     22  N   ILE A   3       2.606   5.658  33.030  1.00 18.27           N  
+ATOM     23  CA  ILE A   3       2.930   4.304  32.526  1.00 14.22           C  
+ATOM     24  C   ILE A   3       4.436   4.069  32.273  1.00 15.16           C  
+ATOM     25  O   ILE A   3       5.020   4.591  31.332  1.00 20.12           O  
+ATOM     26  CB  ILE A   3       2.076   3.977  31.276  1.00  8.81           C  
+ATOM     27  CG1 ILE A   3       0.614   4.286  31.565  1.00  6.38           C  
+ATOM     28  CG2 ILE A   3       2.170   2.509  30.873  1.00  3.08           C  
+ATOM     29  CD1 ILE A   3      -0.351   3.719  30.518  1.00 10.97           C  
+ATOM     30  H   ILE A   3       2.634   6.454  32.436  1.00 15.00           H  
+ATOM     31  N   THR A   4       5.050   3.270  33.166  1.00 10.39           N  
+ATOM     32  CA  THR A   4       6.416   2.743  32.935  1.00 10.00           C  
+ATOM     33  C   THR A   4       6.599   1.452  32.068  1.00 11.66           C  
+ATOM     34  O   THR A   4       5.793   0.527  32.112  1.00 15.69           O  
+ATOM     35  CB  THR A   4       7.056   2.437  34.248  1.00  4.39           C  
+ATOM     36  OG1 THR A   4       6.473   1.231  34.804  1.00  5.25           O  
+ATOM     37  CG2 THR A   4       6.920   3.635  35.165  1.00  2.00           C  
+ATOM     38  H   THR A   4       4.492   2.965  33.935  1.00 15.00           H  
+ATOM     39  HG1 THR A   4       5.929   0.815  34.136  1.00 15.00           H  
+ATOM     40  N   LEU A   5       7.715   1.398  31.321  1.00  8.84           N  
+ATOM     41  CA  LEU A   5       7.870   0.420  30.235  1.00  7.65           C  
+ATOM     42  C   LEU A   5       8.606  -0.903  30.466  1.00  8.47           C  
+ATOM     43  O   LEU A   5       9.134  -1.511  29.545  1.00  9.06           O  
+ATOM     44  CB  LEU A   5       8.534   1.094  29.034  1.00  6.66           C  
+ATOM     45  CG  LEU A   5       7.818   2.230  28.311  1.00  9.11           C  
+ATOM     46  CD1 LEU A   5       6.305   2.030  28.315  1.00 10.52           C  
+ATOM     47  CD2 LEU A   5       8.236   3.611  28.775  1.00 10.50           C  
+ATOM     48  H   LEU A   5       8.405   2.109  31.468  1.00 15.00           H  
+ATOM     49  N   TRP A   6       8.646  -1.381  31.725  1.00 13.00           N  
+ATOM     50  CA  TRP A   6       9.213  -2.750  31.877  1.00 14.24           C  
+ATOM     51  C   TRP A   6       8.280  -3.867  31.412  1.00 14.81           C  
+ATOM     52  O   TRP A   6       8.651  -5.001  31.168  1.00 16.96           O  
+ATOM     53  CB  TRP A   6       9.687  -3.124  33.289  1.00 14.28           C  
+ATOM     54  CG  TRP A   6      10.074  -1.910  34.088  1.00 20.68           C  
+ATOM     55  CD1 TRP A   6       9.182  -1.145  34.863  1.00 27.93           C  
+ATOM     56  CD2 TRP A   6      11.333  -1.208  34.201  1.00 21.72           C  
+ATOM     57  NE1 TRP A   6       9.777  -0.041  35.406  1.00 26.52           N  
+ATOM     58  CE2 TRP A   6      11.101  -0.027  35.017  1.00 22.61           C  
+ATOM     59  CE3 TRP A   6      12.617  -1.473  33.714  1.00 16.16           C  
+ATOM     60  CZ2 TRP A   6      12.128   0.887  35.290  1.00 20.31           C  
+ATOM     61  CZ3 TRP A   6      13.644  -0.553  34.018  1.00 17.45           C  
+ATOM     62  CH2 TRP A   6      13.406   0.616  34.778  1.00 18.71           C  
+ATOM     63  H   TRP A   6       8.228  -0.834  32.447  1.00 15.00           H  
+ATOM     64  HE1 TRP A   6       9.317   0.632  35.960  1.00 15.00           H  
+ATOM     65  N   LYS A   7       7.017  -3.454  31.284  1.00 12.93           N  
+ATOM     66  CA  LYS A   7       5.990  -4.250  30.643  1.00  9.56           C  
+ATOM     67  C   LYS A   7       5.420  -3.525  29.460  1.00 11.55           C  
+ATOM     68  O   LYS A   7       5.478  -2.299  29.399  1.00 12.41           O  
+ATOM     69  CB  LYS A   7       4.841  -4.432  31.607  1.00 18.71           C  
+ATOM     70  CG  LYS A   7       5.137  -5.278  32.839  1.00 28.83           C  
+ATOM     71  CD  LYS A   7       3.948  -5.219  33.795  1.00 36.81           C  
+ATOM     72  CE  LYS A   7       4.209  -5.975  35.117  1.00 43.42           C  
+ATOM     73  NZ  LYS A   7       3.160  -5.652  36.107  1.00 42.34           N  
+ATOM     74  H   LYS A   7       6.799  -2.518  31.545  1.00 15.00           H  
+ATOM     75  HZ1 LYS A   7       2.887  -4.655  35.991  1.00 15.00           H  
+ATOM     76  HZ2 LYS A   7       2.331  -6.260  35.944  1.00 15.00           H  
+ATOM     77  HZ3 LYS A   7       3.527  -5.810  37.067  1.00 15.00           H  
+ATOM     78  N   ARG A   8       4.801  -4.305  28.535  1.00 12.42           N  
+ATOM     79  CA  ARG A   8       4.091  -3.587  27.449  1.00 10.97           C  
+ATOM     80  C   ARG A   8       3.003  -2.612  27.887  1.00 11.55           C  
+ATOM     81  O   ARG A   8       2.184  -2.938  28.746  1.00 13.27           O  
+ATOM     82  CB  ARG A   8       3.384  -4.517  26.488  1.00  9.39           C  
+ATOM     83  CG  ARG A   8       4.144  -5.748  26.107  1.00  6.80           C  
+ATOM     84  CD  ARG A   8       3.297  -6.581  25.184  1.00 12.73           C  
+ATOM     85  NE  ARG A   8       4.151  -7.669  24.790  1.00 28.15           N  
+ATOM     86  CZ  ARG A   8       4.343  -8.083  23.521  1.00 36.60           C  
+ATOM     87  NH1 ARG A   8       3.598  -7.690  22.490  1.00 33.53           N  
+ATOM     88  NH2 ARG A   8       5.334  -8.947  23.322  1.00 45.16           N  
+ATOM     89  H   ARG A   8       4.761  -5.287  28.694  1.00 15.00           H  
+ATOM     90  HE  ARG A   8       4.684  -8.129  25.500  1.00 15.00           H  
+ATOM     91 HH11 ARG A   8       2.832  -7.063  22.626  1.00 15.00           H  
+ATOM     92 HH12 ARG A   8       3.812  -8.029  21.574  1.00 15.00           H  
+ATOM     93 HH21 ARG A   8       5.883  -9.253  24.101  1.00 15.00           H  
+ATOM     94 HH22 ARG A   8       5.536  -9.289  22.407  1.00 15.00           H  
+ATOM     95  N   PRO A   9       2.957  -1.418  27.265  1.00 10.22           N  
+ATOM     96  CA  PRO A   9       1.838  -0.522  27.644  1.00  9.31           C  
+ATOM     97  C   PRO A   9       0.443  -0.973  27.113  1.00  9.47           C  
+ATOM     98  O   PRO A   9      -0.016  -0.531  26.071  1.00 12.70           O  
+ATOM     99  CB  PRO A   9       2.350   0.830  27.118  1.00  7.49           C  
+ATOM    100  CG  PRO A   9       3.309   0.489  25.949  1.00 10.39           C  
+ATOM    101  CD  PRO A   9       3.886  -0.881  26.272  1.00  7.83           C  
+ATOM    102  N   LEU A  10      -0.222  -1.893  27.855  1.00 10.28           N  
+ATOM    103  CA  LEU A  10      -1.555  -2.420  27.472  1.00  5.59           C  
+ATOM    104  C   LEU A  10      -2.725  -1.865  28.254  1.00  6.30           C  
+ATOM    105  O   LEU A  10      -2.737  -1.938  29.472  1.00  9.79           O  
+ATOM    106  CB  LEU A  10      -1.653  -3.892  27.745  1.00  2.00           C  
+ATOM    107  CG  LEU A  10      -1.056  -4.838  26.734  1.00  2.00           C  
+ATOM    108  CD1 LEU A  10      -1.127  -6.225  27.327  1.00  2.00           C  
+ATOM    109  CD2 LEU A  10      -1.725  -4.792  25.361  1.00  2.00           C  
+ATOM    110  H   LEU A  10       0.241  -2.213  28.683  1.00 15.00           H  
+ATOM    111  N   VAL A  11      -3.701  -1.304  27.534  1.00  8.40           N  
+ATOM    112  CA  VAL A  11      -4.916  -0.688  28.141  1.00 13.91           C  
+ATOM    113  C   VAL A  11      -6.236  -1.349  27.788  1.00 13.86           C  
+ATOM    114  O   VAL A  11      -6.351  -2.140  26.860  1.00 17.89           O  
+ATOM    115  CB  VAL A  11      -5.114   0.850  27.856  1.00 12.10           C  
+ATOM    116  CG1 VAL A  11      -4.279   1.777  28.747  1.00  7.44           C  
+ATOM    117  CG2 VAL A  11      -5.022   1.221  26.378  1.00 11.10           C  
+ATOM    118  H   VAL A  11      -3.481  -1.176  26.579  1.00 15.00           H  
+ATOM    119  N   THR A  12      -7.266  -0.967  28.535  1.00 10.31           N  
+ATOM    120  CA  THR A  12      -8.564  -1.409  28.023  1.00 10.43           C  
+ATOM    121  C   THR A  12      -9.308  -0.344  27.224  1.00 11.24           C  
+ATOM    122  O   THR A  12      -9.366   0.823  27.604  1.00 10.44           O  
+ATOM    123  CB  THR A  12      -9.457  -1.922  29.145  1.00 12.18           C  
+ATOM    124  OG1 THR A  12      -8.702  -2.710  30.069  1.00 17.40           O  
+ATOM    125  CG2 THR A  12     -10.631  -2.754  28.609  1.00 17.57           C  
+ATOM    126  H   THR A  12      -7.147  -0.445  29.378  1.00 15.00           H  
+ATOM    127  HG1 THR A  12      -8.439  -3.503  29.623  1.00 15.00           H  
+ATOM    128  N   ILE A  13      -9.871  -0.754  26.084  1.00  9.17           N  
+ATOM    129  CA  ILE A  13     -10.756   0.212  25.415  1.00 12.06           C  
+ATOM    130  C   ILE A  13     -12.234  -0.216  25.366  1.00 10.83           C  
+ATOM    131  O   ILE A  13     -12.538  -1.399  25.368  1.00  9.79           O  
+ATOM    132  CB  ILE A  13     -10.210   0.567  24.013  1.00 12.82           C  
+ATOM    133  CG1 ILE A  13     -10.268  -0.673  23.102  1.00 13.26           C  
+ATOM    134  CG2 ILE A  13      -8.775   1.089  24.152  1.00 10.61           C  
+ATOM    135  CD1 ILE A  13      -9.741  -0.448  21.680  1.00  8.04           C  
+ATOM    136  H   ILE A  13      -9.726  -1.672  25.742  1.00 15.00           H  
+ATOM    137  N   ARG A  14     -13.131   0.779  25.310  1.00 11.30           N  
+ATOM    138  CA  ARG A  14     -14.522   0.471  24.896  1.00 12.92           C  
+ATOM    139  C   ARG A  14     -15.041   1.080  23.583  1.00 10.44           C  
+ATOM    140  O   ARG A  14     -15.093   2.293  23.409  1.00  7.41           O  
+ATOM    141  CB  ARG A  14     -15.504   0.807  26.012  1.00 14.22           C  
+ATOM    142  CG  ARG A  14     -16.864   0.177  25.793  1.00 17.00           C  
+ATOM    143  CD  ARG A  14     -17.694   0.101  27.077  1.00 26.96           C  
+ATOM    144  NE  ARG A  14     -18.008   1.437  27.592  1.00 36.17           N  
+ATOM    145  CZ  ARG A  14     -19.298   1.876  27.717  1.00 37.70           C  
+ATOM    146  NH1 ARG A  14     -20.333   1.094  27.387  1.00 32.95           N  
+ATOM    147  NH2 ARG A  14     -19.525   3.107  28.183  1.00 36.64           N  
+ATOM    148  H   ARG A  14     -12.790   1.708  25.451  1.00 15.00           H  
+ATOM    149  HE  ARG A  14     -17.264   2.048  27.861  1.00 15.00           H  
+ATOM    150 HH11 ARG A  14     -20.172   0.168  27.046  1.00 15.00           H  
+ATOM    151 HH12 ARG A  14     -21.270   1.431  27.484  1.00 15.00           H  
+ATOM    152 HH21 ARG A  14     -18.757   3.696  28.432  1.00 15.00           H  
+ATOM    153 HH22 ARG A  14     -20.463   3.436  28.281  1.00 15.00           H  
+ATOM    154  N   ILE A  15     -15.430   0.176  22.675  1.00 12.87           N  
+ATOM    155  CA  ILE A  15     -15.898   0.493  21.290  1.00 15.53           C  
+ATOM    156  C   ILE A  15     -17.205  -0.298  20.877  1.00 18.97           C  
+ATOM    157  O   ILE A  15     -17.352  -1.513  21.048  1.00 18.58           O  
+ATOM    158  CB  ILE A  15     -14.683   0.289  20.287  1.00 11.75           C  
+ATOM    159  CG1 ILE A  15     -14.865   0.767  18.845  1.00 16.54           C  
+ATOM    160  CG2 ILE A  15     -14.203  -1.165  20.176  1.00  8.01           C  
+ATOM    161  CD1 ILE A  15     -13.597   0.580  17.968  1.00  8.82           C  
+ATOM    162  H   ILE A  15     -15.304  -0.768  22.981  1.00 15.00           H  
+ATOM    163  N   GLY A  16     -18.222   0.426  20.372  1.00 17.76           N  
+ATOM    164  CA  GLY A  16     -19.516  -0.259  20.088  1.00 19.38           C  
+ATOM    165  C   GLY A  16     -20.301  -1.000  21.233  1.00 24.46           C  
+ATOM    166  O   GLY A  16     -20.991  -1.996  21.018  1.00 24.31           O  
+ATOM    167  H   GLY A  16     -18.033   1.383  20.158  1.00 15.00           H  
+ATOM    168  N   GLY A  17     -20.087  -0.491  22.484  1.00 24.55           N  
+ATOM    169  CA  GLY A  17     -20.430  -1.299  23.661  1.00 24.34           C  
+ATOM    170  C   GLY A  17     -19.445  -2.433  24.070  1.00 27.45           C  
+ATOM    171  O   GLY A  17     -19.508  -2.983  25.156  1.00 29.91           O  
+ATOM    172  H   GLY A  17     -19.559   0.351  22.553  1.00 15.00           H  
+ATOM    173  N   GLN A  18     -18.495  -2.765  23.170  1.00 26.11           N  
+ATOM    174  CA  GLN A  18     -17.478  -3.803  23.456  1.00 20.99           C  
+ATOM    175  C   GLN A  18     -16.203  -3.371  24.218  1.00 15.25           C  
+ATOM    176  O   GLN A  18     -15.635  -2.312  23.997  1.00 11.39           O  
+ATOM    177  CB  GLN A  18     -17.005  -4.489  22.166  1.00 23.80           C  
+ATOM    178  CG  GLN A  18     -18.029  -4.623  21.041  1.00 32.40           C  
+ATOM    179  CD  GLN A  18     -19.152  -5.530  21.478  1.00 38.02           C  
+ATOM    180  OE1 GLN A  18     -18.938  -6.689  21.796  1.00 37.03           O  
+ATOM    181  NE2 GLN A  18     -20.364  -4.962  21.485  1.00 39.34           N  
+ATOM    182  H   GLN A  18     -18.474  -2.254  22.318  1.00 15.00           H  
+ATOM    183 HE21 GLN A  18     -21.093  -5.567  21.790  1.00 15.00           H  
+ATOM    184 HE22 GLN A  18     -20.563  -4.026  21.197  1.00 15.00           H  
+ATOM    185  N   LEU A  19     -15.782  -4.293  25.086  1.00 11.19           N  
+ATOM    186  CA  LEU A  19     -14.556  -4.231  25.893  1.00 13.09           C  
+ATOM    187  C   LEU A  19     -13.336  -5.013  25.346  1.00 15.36           C  
+ATOM    188  O   LEU A  19     -13.250  -6.240  25.418  1.00 17.95           O  
+ATOM    189  CB  LEU A  19     -14.906  -4.687  27.338  1.00 11.59           C  
+ATOM    190  CG  LEU A  19     -14.624  -3.661  28.457  1.00 12.93           C  
+ATOM    191  CD1 LEU A  19     -14.946  -2.235  28.030  1.00 11.72           C  
+ATOM    192  CD2 LEU A  19     -15.342  -3.985  29.758  1.00 11.09           C  
+ATOM    193  H   LEU A  19     -16.371  -5.096  25.148  1.00 15.00           H  
+ATOM    194  N   LYS A  20     -12.370  -4.247  24.790  1.00 14.09           N  
+ATOM    195  CA  LYS A  20     -11.142  -4.882  24.258  1.00 14.64           C  
+ATOM    196  C   LYS A  20      -9.802  -4.451  24.908  1.00 14.53           C  
+ATOM    197  O   LYS A  20      -9.642  -3.401  25.505  1.00 12.98           O  
+ATOM    198  CB  LYS A  20     -11.043  -4.676  22.726  1.00 17.47           C  
+ATOM    199  CG  LYS A  20     -12.017  -5.389  21.788  1.00 19.14           C  
+ATOM    200  CD  LYS A  20     -11.772  -5.048  20.311  1.00 24.53           C  
+ATOM    201  CE  LYS A  20     -11.560  -6.280  19.383  1.00 29.82           C  
+ATOM    202  NZ  LYS A  20     -11.034  -5.893  18.044  1.00 29.67           N  
+ATOM    203  H   LYS A  20     -12.518  -3.255  24.813  1.00 15.00           H  
+ATOM    204  HZ1 LYS A  20     -11.563  -5.071  17.687  1.00 15.00           H  
+ATOM    205  HZ2 LYS A  20     -10.029  -5.641  18.136  1.00 15.00           H  
+ATOM    206  HZ3 LYS A  20     -11.132  -6.685  17.378  1.00 15.00           H  
+ATOM    207  N   GLU A  21      -8.793  -5.297  24.735  1.00 17.16           N  
+ATOM    208  CA  GLU A  21      -7.435  -4.835  25.101  1.00 19.20           C  
+ATOM    209  C   GLU A  21      -6.558  -4.227  23.984  1.00 16.65           C  
+ATOM    210  O   GLU A  21      -6.418  -4.773  22.892  1.00 14.72           O  
+ATOM    211  CB  GLU A  21      -6.673  -5.991  25.757  1.00 27.98           C  
+ATOM    212  CG  GLU A  21      -5.828  -5.575  26.971  1.00 36.72           C  
+ATOM    213  CD  GLU A  21      -6.619  -5.622  28.289  1.00 40.40           C  
+ATOM    214  OE1 GLU A  21      -7.802  -5.261  28.334  1.00 40.04           O  
+ATOM    215  OE2 GLU A  21      -6.026  -6.027  29.287  1.00 43.31           O  
+ATOM    216  H   GLU A  21      -8.967  -6.156  24.259  1.00 15.00           H  
+ATOM    217  N   ALA A  22      -5.972  -3.066  24.276  1.00 14.75           N  
+ATOM    218  CA  ALA A  22      -5.100  -2.434  23.260  1.00 11.83           C  
+ATOM    219  C   ALA A  22      -3.705  -1.932  23.759  1.00  9.55           C  
+ATOM    220  O   ALA A  22      -3.453  -1.775  24.948  1.00  7.28           O  
+ATOM    221  CB  ALA A  22      -5.865  -1.280  22.617  1.00 11.78           C  
+ATOM    222  H   ALA A  22      -6.107  -2.677  25.179  1.00 15.00           H  
+ATOM    223  N   LEU A  23      -2.787  -1.711  22.805  1.00  5.96           N  
+ATOM    224  CA  LEU A  23      -1.397  -1.289  23.114  1.00  4.12           C  
+ATOM    225  C   LEU A  23      -1.118   0.146  22.698  1.00  2.00           C  
+ATOM    226  O   LEU A  23      -1.441   0.552  21.586  1.00  2.00           O  
+ATOM    227  CB  LEU A  23      -0.438  -2.253  22.366  1.00  4.90           C  
+ATOM    228  CG  LEU A  23       1.083  -2.186  22.476  1.00  2.00           C  
+ATOM    229  CD1 LEU A  23       1.571  -2.706  23.809  1.00  7.34           C  
+ATOM    230  CD2 LEU A  23       1.744  -3.023  21.405  1.00  3.18           C  
+ATOM    231  H   LEU A  23      -3.068  -1.872  21.862  1.00 15.00           H  
+ATOM    232  N   LEU A  24      -0.537   0.896  23.624  1.00  2.00           N  
+ATOM    233  CA  LEU A  24      -0.196   2.267  23.300  1.00  2.00           C  
+ATOM    234  C   LEU A  24       1.124   2.367  22.612  1.00  3.88           C  
+ATOM    235  O   LEU A  24       2.176   2.052  23.152  1.00  6.52           O  
+ATOM    236  CB  LEU A  24      -0.090   3.152  24.536  1.00  9.50           C  
+ATOM    237  CG  LEU A  24      -1.255   3.055  25.535  1.00 15.22           C  
+ATOM    238  CD1 LEU A  24      -0.973   3.913  26.770  1.00 12.11           C  
+ATOM    239  CD2 LEU A  24      -2.622   3.353  24.899  1.00 12.26           C  
+ATOM    240  H   LEU A  24      -0.281   0.454  24.486  1.00 15.00           H  
+ATOM    241  N   ASP A  25       1.038   2.790  21.357  1.00  7.69           N  
+ATOM    242  CA  ASP A  25       2.150   2.485  20.441  1.00  7.59           C  
+ATOM    243  C   ASP A  25       2.638   3.731  19.715  1.00  7.44           C  
+ATOM    244  O   ASP A  25       2.305   3.987  18.574  1.00  8.42           O  
+ATOM    245  CB  ASP A  25       1.693   1.332  19.491  1.00 10.29           C  
+ATOM    246  CG  ASP A  25       2.634   0.934  18.354  1.00 14.25           C  
+ATOM    247  OD1 ASP A  25       3.520   1.687  17.966  1.00 15.67           O  
+ATOM    248  OD2 ASP A  25       2.465  -0.161  17.838  1.00 16.99           O  
+ATOM    249  H   ASP A  25       0.142   3.095  21.017  1.00 15.00           H  
+ATOM    250  N   THR A  26       3.487   4.495  20.404  1.00  5.41           N  
+ATOM    251  CA  THR A  26       3.974   5.754  19.819  1.00  2.13           C  
+ATOM    252  C   THR A  26       4.681   5.739  18.455  1.00  2.64           C  
+ATOM    253  O   THR A  26       4.739   6.713  17.725  1.00  4.71           O  
+ATOM    254  CB  THR A  26       4.908   6.402  20.819  1.00  3.16           C  
+ATOM    255  OG1 THR A  26       6.075   5.582  21.010  1.00 10.74           O  
+ATOM    256  CG2 THR A  26       4.172   6.524  22.144  1.00  6.50           C  
+ATOM    257  H   THR A  26       3.761   4.193  21.320  1.00 15.00           H  
+ATOM    258  HG1 THR A  26       6.833   6.097  20.712  1.00 15.00           H  
+ATOM    259  N   GLY A  27       5.240   4.582  18.101  1.00  3.99           N  
+ATOM    260  CA  GLY A  27       5.764   4.489  16.717  1.00  5.22           C  
+ATOM    261  C   GLY A  27       4.807   4.080  15.556  1.00  4.61           C  
+ATOM    262  O   GLY A  27       5.169   3.927  14.399  1.00  3.35           O  
+ATOM    263  H   GLY A  27       5.207   3.817  18.736  1.00 15.00           H  
+ATOM    264  N   ALA A  28       3.519   3.982  15.911  1.00  6.91           N  
+ATOM    265  CA  ALA A  28       2.455   3.921  14.904  1.00  3.02           C  
+ATOM    266  C   ALA A  28       1.731   5.256  14.687  1.00  3.42           C  
+ATOM    267  O   ALA A  28       1.156   5.870  15.572  1.00  3.02           O  
+ATOM    268  CB  ALA A  28       1.433   2.831  15.275  1.00  2.00           C  
+ATOM    269  H   ALA A  28       3.297   4.070  16.878  1.00 15.00           H  
+ATOM    270  N   ASP A  29       1.735   5.695  13.417  1.00  3.92           N  
+ATOM    271  CA  ASP A  29       0.961   6.906  13.082  1.00  6.42           C  
+ATOM    272  C   ASP A  29      -0.564   6.870  13.321  1.00  6.90           C  
+ATOM    273  O   ASP A  29      -1.237   7.831  13.680  1.00  7.18           O  
+ATOM    274  CB  ASP A  29       1.214   7.334  11.621  1.00 10.78           C  
+ATOM    275  CG  ASP A  29       2.652   7.723  11.241  1.00 16.60           C  
+ATOM    276  OD1 ASP A  29       3.473   8.024  12.119  1.00 16.61           O  
+ATOM    277  OD2 ASP A  29       2.937   7.729  10.035  1.00 19.82           O  
+ATOM    278  H   ASP A  29       2.329   5.189  12.788  1.00 15.00           H  
+ATOM    279  N   ASP A  30      -1.060   5.654  13.068  1.00 10.14           N  
+ATOM    280  CA  ASP A  30      -2.488   5.277  13.093  1.00  9.04           C  
+ATOM    281  C   ASP A  30      -2.819   4.094  14.037  1.00 10.66           C  
+ATOM    282  O   ASP A  30      -1.961   3.353  14.529  1.00 10.32           O  
+ATOM    283  CB  ASP A  30      -3.013   4.874  11.694  1.00  8.49           C  
+ATOM    284  CG  ASP A  30      -2.604   5.771  10.511  1.00 12.48           C  
+ATOM    285  OD1 ASP A  30      -2.969   6.951  10.471  1.00 13.46           O  
+ATOM    286  OD2 ASP A  30      -1.929   5.277   9.606  1.00 14.26           O  
+ATOM    287  H   ASP A  30      -0.378   4.955  12.866  1.00 15.00           H  
+ATOM    288  N   THR A  31      -4.147   3.987  14.228  1.00 10.75           N  
+ATOM    289  CA  THR A  31      -4.846   3.005  15.081  1.00  8.58           C  
+ATOM    290  C   THR A  31      -5.458   1.897  14.250  1.00 14.08           C  
+ATOM    291  O   THR A  31      -6.255   2.173  13.366  1.00 17.64           O  
+ATOM    292  CB  THR A  31      -5.964   3.748  15.851  1.00  8.52           C  
+ATOM    293  OG1 THR A  31      -5.386   4.814  16.619  1.00  5.59           O  
+ATOM    294  CG2 THR A  31      -6.900   2.920  16.750  1.00  5.14           C  
+ATOM    295  H   THR A  31      -4.696   4.667  13.750  1.00 15.00           H  
+ATOM    296  HG1 THR A  31      -5.542   5.620  16.140  1.00 15.00           H  
+ATOM    297  N   VAL A  32      -5.041   0.651  14.549  1.00 14.57           N  
+ATOM    298  CA  VAL A  32      -5.394  -0.599  13.818  1.00 11.51           C  
+ATOM    299  C   VAL A  32      -5.834  -1.722  14.783  1.00 12.42           C  
+ATOM    300  O   VAL A  32      -5.219  -2.060  15.809  1.00  9.55           O  
+ATOM    301  CB  VAL A  32      -4.226  -1.172  12.961  1.00 11.77           C  
+ATOM    302  CG1 VAL A  32      -4.659  -2.391  12.146  1.00  7.51           C  
+ATOM    303  CG2 VAL A  32      -3.615  -0.156  11.996  1.00  9.56           C  
+ATOM    304  H   VAL A  32      -4.480   0.606  15.379  1.00 15.00           H  
+ATOM    305  N   LEU A  33      -6.996  -2.262  14.399  1.00  8.46           N  
+ATOM    306  CA  LEU A  33      -7.736  -3.086  15.361  1.00  6.71           C  
+ATOM    307  C   LEU A  33      -8.115  -4.411  14.697  1.00  5.60           C  
+ATOM    308  O   LEU A  33      -8.200  -4.467  13.472  1.00  5.00           O  
+ATOM    309  CB  LEU A  33      -8.939  -2.216  15.805  1.00  9.14           C  
+ATOM    310  CG  LEU A  33      -9.079  -1.598  17.233  1.00 11.97           C  
+ATOM    311  CD1 LEU A  33      -7.885  -0.913  17.897  1.00  8.88           C  
+ATOM    312  CD2 LEU A  33     -10.185  -0.573  17.172  1.00 15.65           C  
+ATOM    313  H   LEU A  33      -7.396  -1.982  13.525  1.00 15.00           H  
+ATOM    314  N   GLU A  34      -8.299  -5.481  15.493  1.00  6.68           N  
+ATOM    315  CA  GLU A  34      -8.591  -6.789  14.850  1.00 10.45           C  
+ATOM    316  C   GLU A  34      -9.937  -6.870  14.168  1.00 11.56           C  
+ATOM    317  O   GLU A  34     -10.780  -6.017  14.371  1.00 13.54           O  
+ATOM    318  CB  GLU A  34      -8.470  -7.969  15.820  1.00 14.09           C  
+ATOM    319  CG  GLU A  34      -7.056  -8.084  16.443  1.00 24.30           C  
+ATOM    320  CD  GLU A  34      -7.025  -8.905  17.749  1.00 33.54           C  
+ATOM    321  OE1 GLU A  34      -8.068  -9.169  18.379  1.00 35.23           O  
+ATOM    322  OE2 GLU A  34      -5.919  -9.262  18.145  1.00 34.97           O  
+ATOM    323  H   GLU A  34      -8.257  -5.324  16.478  1.00 15.00           H  
+ATOM    324  N   GLU A  35     -10.144  -7.918  13.360  1.00 15.87           N  
+ATOM    325  CA  GLU A  35     -11.484  -8.118  12.720  1.00 20.76           C  
+ATOM    326  C   GLU A  35     -12.751  -7.880  13.549  1.00 19.68           C  
+ATOM    327  O   GLU A  35     -13.089  -8.704  14.391  1.00 23.35           O  
+ATOM    328  CB  GLU A  35     -11.714  -9.549  12.214  1.00 20.31           C  
+ATOM    329  CG  GLU A  35     -11.549  -9.697  10.718  1.00 30.20           C  
+ATOM    330  CD  GLU A  35     -12.383  -8.701   9.949  1.00 39.71           C  
+ATOM    331  OE1 GLU A  35     -13.609  -8.709  10.089  1.00 43.68           O  
+ATOM    332  OE2 GLU A  35     -11.784  -7.927   9.198  1.00 46.22           O  
+ATOM    333  H   GLU A  35      -9.364  -8.507  13.177  1.00 15.00           H  
+ATOM    334  N   MET A  36     -13.447  -6.776  13.230  1.00 13.95           N  
+ATOM    335  CA  MET A  36     -14.799  -6.605  13.769  1.00 10.73           C  
+ATOM    336  C   MET A  36     -15.834  -5.918  12.828  1.00 13.63           C  
+ATOM    337  O   MET A  36     -15.547  -5.316  11.794  1.00 11.97           O  
+ATOM    338  CB  MET A  36     -14.754  -5.925  15.136  1.00  6.21           C  
+ATOM    339  CG  MET A  36     -14.475  -4.427  14.916  1.00 14.27           C  
+ATOM    340  SD  MET A  36     -14.218  -3.469  16.396  1.00 15.34           S  
+ATOM    341  CE  MET A  36     -15.640  -3.903  17.405  1.00 13.96           C  
+ATOM    342  H   MET A  36     -13.002  -6.089  12.656  1.00 15.00           H  
+ATOM    343  N   ASN A  37     -17.086  -6.053  13.291  1.00 11.98           N  
+ATOM    344  CA  ASN A  37     -18.179  -5.371  12.623  1.00 13.42           C  
+ATOM    345  C   ASN A  37     -18.578  -4.047  13.255  1.00 16.43           C  
+ATOM    346  O   ASN A  37     -19.012  -3.954  14.394  1.00 16.51           O  
+ATOM    347  CB  ASN A  37     -19.375  -6.301  12.537  1.00 16.24           C  
+ATOM    348  CG  ASN A  37     -18.994  -7.301  11.471  1.00 23.68           C  
+ATOM    349  OD1 ASN A  37     -18.624  -6.954  10.357  1.00 32.36           O  
+ATOM    350  ND2 ASN A  37     -19.029  -8.579  11.848  1.00 18.92           N  
+ATOM    351  H   ASN A  37     -17.210  -6.545  14.147  1.00 15.00           H  
+ATOM    352 HD21 ASN A  37     -18.634  -9.172  11.152  1.00 15.00           H  
+ATOM    353 HD22 ASN A  37     -19.424  -8.895  12.704  1.00 15.00           H  
+ATOM    354  N   LEU A  38     -18.379  -3.018  12.440  1.00 16.56           N  
+ATOM    355  CA  LEU A  38     -18.704  -1.681  12.902  1.00 15.78           C  
+ATOM    356  C   LEU A  38     -19.693  -1.009  11.938  1.00 19.85           C  
+ATOM    357  O   LEU A  38     -19.680  -1.251  10.724  1.00 20.78           O  
+ATOM    358  CB  LEU A  38     -17.348  -0.970  13.021  1.00 14.49           C  
+ATOM    359  CG  LEU A  38     -16.858  -0.246  14.307  1.00  8.64           C  
+ATOM    360  CD1 LEU A  38     -17.074  -0.915  15.666  1.00  5.75           C  
+ATOM    361  CD2 LEU A  38     -15.366  -0.009  14.154  1.00  5.18           C  
+ATOM    362  H   LEU A  38     -17.966  -3.206  11.549  1.00 15.00           H  
+ATOM    363  N   PRO A  39     -20.594  -0.180  12.534  1.00 22.42           N  
+ATOM    364  CA  PRO A  39     -21.611   0.588  11.771  1.00 26.77           C  
+ATOM    365  C   PRO A  39     -21.130   1.539  10.665  1.00 29.54           C  
+ATOM    366  O   PRO A  39     -20.396   2.503  10.868  1.00 29.99           O  
+ATOM    367  CB  PRO A  39     -22.332   1.421  12.823  1.00 24.85           C  
+ATOM    368  CG  PRO A  39     -22.072   0.681  14.122  1.00 28.76           C  
+ATOM    369  CD  PRO A  39     -20.699   0.052  13.959  1.00 21.86           C  
+ATOM    370  N   GLY A  40     -21.657   1.274   9.478  1.00 28.51           N  
+ATOM    371  CA  GLY A  40     -21.516   2.378   8.526  1.00 28.87           C  
+ATOM    372  C   GLY A  40     -20.618   2.162   7.311  1.00 30.87           C  
+ATOM    373  O   GLY A  40     -20.231   1.070   6.911  1.00 29.78           O  
+ATOM    374  H   GLY A  40     -22.057   0.383   9.286  1.00 15.00           H  
+ATOM    375  N   LYS A  41     -20.343   3.293   6.680  1.00 33.12           N  
+ATOM    376  CA  LYS A  41     -19.625   3.137   5.415  1.00 37.91           C  
+ATOM    377  C   LYS A  41     -18.101   3.232   5.504  1.00 38.30           C  
+ATOM    378  O   LYS A  41     -17.526   4.054   6.207  1.00 42.40           O  
+ATOM    379  CB  LYS A  41     -20.195   4.083   4.341  1.00 41.89           C  
+ATOM    380  CG  LYS A  41     -21.035   3.347   3.297  1.00 42.36           C  
+ATOM    381  CD  LYS A  41     -20.669   3.854   1.902  1.00 48.74           C  
+ATOM    382  CE  LYS A  41     -21.210   3.011   0.734  1.00 51.48           C  
+ATOM    383  NZ  LYS A  41     -20.639   3.508  -0.530  1.00 50.33           N  
+ATOM    384  H   LYS A  41     -20.527   4.159   7.137  1.00 15.00           H  
+ATOM    385  HZ1 LYS A  41     -20.796   4.534  -0.598  1.00 15.00           H  
+ATOM    386  HZ2 LYS A  41     -19.617   3.316  -0.550  1.00 15.00           H  
+ATOM    387  HZ3 LYS A  41     -21.094   3.036  -1.338  1.00 15.00           H  
+ATOM    388  N   TRP A  42     -17.466   2.327   4.774  1.00 34.90           N  
+ATOM    389  CA  TRP A  42     -16.020   2.225   4.935  1.00 30.92           C  
+ATOM    390  C   TRP A  42     -15.259   2.241   3.615  1.00 33.72           C  
+ATOM    391  O   TRP A  42     -15.677   1.739   2.572  1.00 35.04           O  
+ATOM    392  CB  TRP A  42     -15.640   0.985   5.734  1.00 24.59           C  
+ATOM    393  CG  TRP A  42     -16.258  -0.178   5.014  1.00 26.07           C  
+ATOM    394  CD1 TRP A  42     -17.588  -0.603   5.142  1.00 27.36           C  
+ATOM    395  CD2 TRP A  42     -15.682  -1.014   3.985  1.00 28.61           C  
+ATOM    396  NE1 TRP A  42     -17.863  -1.611   4.282  1.00 31.74           N  
+ATOM    397  CE2 TRP A  42     -16.714  -1.914   3.550  1.00 31.16           C  
+ATOM    398  CE3 TRP A  42     -14.401  -1.100   3.396  1.00 28.02           C  
+ATOM    399  CZ2 TRP A  42     -16.443  -2.867   2.537  1.00 24.44           C  
+ATOM    400  CZ3 TRP A  42     -14.145  -2.056   2.386  1.00 22.00           C  
+ATOM    401  CH2 TRP A  42     -15.154  -2.938   1.967  1.00 21.98           C  
+ATOM    402  H   TRP A  42     -17.981   1.727   4.167  1.00 15.00           H  
+ATOM    403  HE1 TRP A  42     -18.729  -2.063   4.206  1.00 15.00           H  
+ATOM    404  N   LYS A  43     -14.085   2.847   3.741  1.00 32.75           N  
+ATOM    405  CA  LYS A  43     -13.177   2.907   2.604  1.00 30.62           C  
+ATOM    406  C   LYS A  43     -12.023   1.867   2.694  1.00 27.14           C  
+ATOM    407  O   LYS A  43     -11.369   1.726   3.716  1.00 22.53           O  
+ATOM    408  CB  LYS A  43     -12.716   4.372   2.591  1.00 33.09           C  
+ATOM    409  CG  LYS A  43     -11.786   4.732   1.446  1.00 41.34           C  
+ATOM    410  CD  LYS A  43     -10.974   5.998   1.713  1.00 49.18           C  
+ATOM    411  CE  LYS A  43      -9.514   5.868   1.216  1.00 54.01           C  
+ATOM    412  NZ  LYS A  43      -8.786   4.797   1.932  1.00 50.64           N  
+ATOM    413  H   LYS A  43     -13.846   3.198   4.649  1.00 15.00           H  
+ATOM    414  HZ1 LYS A  43      -8.763   5.005   2.951  1.00 15.00           H  
+ATOM    415  HZ2 LYS A  43      -9.264   3.887   1.778  1.00 15.00           H  
+ATOM    416  HZ3 LYS A  43      -7.812   4.735   1.574  1.00 15.00           H  
+ATOM    417  N   PRO A  44     -11.769   1.125   1.599  1.00 23.46           N  
+ATOM    418  CA  PRO A  44     -10.508   0.364   1.498  1.00 23.08           C  
+ATOM    419  C   PRO A  44      -9.215   1.173   1.381  1.00 22.15           C  
+ATOM    420  O   PRO A  44      -9.090   2.205   0.739  1.00 18.72           O  
+ATOM    421  CB  PRO A  44     -10.712  -0.506   0.266  1.00 23.78           C  
+ATOM    422  CG  PRO A  44     -11.689   0.298  -0.581  1.00 24.22           C  
+ATOM    423  CD  PRO A  44     -12.609   0.980   0.436  1.00 23.63           C  
+ATOM    424  N   LYS A  45      -8.216   0.598   2.050  1.00 25.28           N  
+ATOM    425  CA  LYS A  45      -6.884   1.223   2.149  1.00 23.40           C  
+ATOM    426  C   LYS A  45      -5.758   0.172   2.280  1.00 20.00           C  
+ATOM    427  O   LYS A  45      -5.897  -0.785   3.026  1.00 20.10           O  
+ATOM    428  CB  LYS A  45      -6.924   2.167   3.363  1.00 21.78           C  
+ATOM    429  CG  LYS A  45      -5.932   3.322   3.377  1.00 24.75           C  
+ATOM    430  CD  LYS A  45      -5.897   3.959   4.769  1.00 35.26           C  
+ATOM    431  CE  LYS A  45      -5.082   5.271   4.942  1.00 38.29           C  
+ATOM    432  NZ  LYS A  45      -5.054   5.680   6.371  1.00 38.89           N  
+ATOM    433  H   LYS A  45      -8.468  -0.179   2.630  1.00 15.00           H  
+ATOM    434  HZ1 LYS A  45      -4.624   4.919   6.935  1.00 15.00           H  
+ATOM    435  HZ2 LYS A  45      -4.492   6.549   6.476  1.00 15.00           H  
+ATOM    436  HZ3 LYS A  45      -6.024   5.850   6.706  1.00 15.00           H  
+ATOM    437  N   MET A  46      -4.644   0.367   1.567  1.00 20.42           N  
+ATOM    438  CA  MET A  46      -3.404  -0.401   1.915  1.00 22.45           C  
+ATOM    439  C   MET A  46      -2.345   0.337   2.775  1.00 22.01           C  
+ATOM    440  O   MET A  46      -1.871   1.427   2.447  1.00 22.84           O  
+ATOM    441  CB  MET A  46      -2.621  -0.857   0.685  1.00 21.43           C  
+ATOM    442  CG  MET A  46      -3.433  -1.507  -0.429  1.00 26.00           C  
+ATOM    443  SD  MET A  46      -3.572  -3.280  -0.248  1.00 33.71           S  
+ATOM    444  CE  MET A  46      -1.806  -3.607  -0.201  1.00 33.67           C  
+ATOM    445  H   MET A  46      -4.635   1.130   0.924  1.00 15.00           H  
+ATOM    446  N   ILE A  47      -1.967  -0.307   3.889  1.00 19.66           N  
+ATOM    447  CA  ILE A  47      -0.898   0.272   4.742  1.00 13.85           C  
+ATOM    448  C   ILE A  47       0.461  -0.453   4.862  1.00 10.43           C  
+ATOM    449  O   ILE A  47       0.579  -1.641   5.090  1.00 13.68           O  
+ATOM    450  CB  ILE A  47      -1.466   0.587   6.123  1.00 13.67           C  
+ATOM    451  CG1 ILE A  47      -1.712  -0.683   6.942  1.00 10.96           C  
+ATOM    452  CG2 ILE A  47      -2.734   1.446   5.944  1.00  9.75           C  
+ATOM    453  CD1 ILE A  47      -1.279  -0.564   8.399  1.00  9.43           C  
+ATOM    454  H   ILE A  47      -2.401  -1.189   4.069  1.00 15.00           H  
+ATOM    455  N   GLY A  48       1.541   0.287   4.685  1.00 12.48           N  
+ATOM    456  CA  GLY A  48       2.810  -0.455   4.774  1.00 10.79           C  
+ATOM    457  C   GLY A  48       3.501  -0.450   6.124  1.00  8.62           C  
+ATOM    458  O   GLY A  48       3.690   0.611   6.685  1.00 10.71           O  
+ATOM    459  H   GLY A  48       1.467   1.275   4.566  1.00 15.00           H  
+ATOM    460  N   GLY A  49       3.872  -1.638   6.630  1.00  9.15           N  
+ATOM    461  CA  GLY A  49       4.667  -1.717   7.878  1.00  8.64           C  
+ATOM    462  C   GLY A  49       6.032  -2.371   7.671  1.00 13.08           C  
+ATOM    463  O   GLY A  49       6.401  -2.675   6.548  1.00 11.27           O  
+ATOM    464  H   GLY A  49       3.656  -2.448   6.091  1.00 15.00           H  
+ATOM    465  N   ILE A  50       6.824  -2.604   8.737  1.00 16.21           N  
+ATOM    466  CA  ILE A  50       8.168  -3.023   8.290  1.00 18.38           C  
+ATOM    467  C   ILE A  50       8.324  -4.364   7.545  1.00 19.29           C  
+ATOM    468  O   ILE A  50       9.159  -4.511   6.670  1.00 21.57           O  
+ATOM    469  CB  ILE A  50       9.340  -2.791   9.305  1.00 19.61           C  
+ATOM    470  CG1 ILE A  50       9.950  -4.057   9.888  1.00 21.42           C  
+ATOM    471  CG2 ILE A  50       9.056  -1.788  10.438  1.00 13.44           C  
+ATOM    472  CD1 ILE A  50      11.321  -3.759  10.485  1.00 27.01           C  
+ATOM    473  H   ILE A  50       6.487  -2.493   9.676  1.00 15.00           H  
+ATOM    474  N   GLY A  51       7.463  -5.341   7.897  1.00 19.71           N  
+ATOM    475  CA  GLY A  51       7.553  -6.613   7.154  1.00 14.98           C  
+ATOM    476  C   GLY A  51       6.710  -6.733   5.871  1.00 14.89           C  
+ATOM    477  O   GLY A  51       6.612  -7.796   5.302  1.00 15.83           O  
+ATOM    478  H   GLY A  51       6.725  -5.156   8.547  1.00 15.00           H  
+ATOM    479  N   GLY A  52       6.075  -5.619   5.421  1.00 18.52           N  
+ATOM    480  CA  GLY A  52       5.285  -5.622   4.169  1.00 13.59           C  
+ATOM    481  C   GLY A  52       3.992  -4.783   4.145  1.00 13.84           C  
+ATOM    482  O   GLY A  52       3.774  -3.944   5.001  1.00 14.07           O  
+ATOM    483  H   GLY A  52       6.253  -4.766   5.912  1.00 15.00           H  
+ATOM    484  N   PHE A  53       3.129  -5.045   3.137  1.00 15.75           N  
+ATOM    485  CA  PHE A  53       1.825  -4.369   2.984  1.00 17.32           C  
+ATOM    486  C   PHE A  53       0.629  -5.087   3.565  1.00 23.07           C  
+ATOM    487  O   PHE A  53       0.349  -6.209   3.169  1.00 29.18           O  
+ATOM    488  CB  PHE A  53       1.380  -4.225   1.535  1.00 15.75           C  
+ATOM    489  CG  PHE A  53       1.930  -2.972   0.914  1.00 17.91           C  
+ATOM    490  CD1 PHE A  53       1.601  -1.710   1.440  1.00 23.67           C  
+ATOM    491  CD2 PHE A  53       2.811  -3.091  -0.166  1.00 21.23           C  
+ATOM    492  CE1 PHE A  53       2.265  -0.559   0.964  1.00 25.07           C  
+ATOM    493  CE2 PHE A  53       3.469  -1.951  -0.659  1.00 24.15           C  
+ATOM    494  CZ  PHE A  53       3.232  -0.704  -0.047  1.00 26.52           C  
+ATOM    495  H   PHE A  53       3.394  -5.798   2.536  1.00 15.00           H  
+ATOM    496  N   ILE A  54      -0.129  -4.404   4.444  1.00 22.84           N  
+ATOM    497  CA  ILE A  54      -1.485  -4.944   4.682  1.00 19.56           C  
+ATOM    498  C   ILE A  54      -2.705  -4.183   4.103  1.00 20.37           C  
+ATOM    499  O   ILE A  54      -2.698  -3.007   3.755  1.00 21.02           O  
+ATOM    500  CB  ILE A  54      -1.731  -5.333   6.163  1.00 18.04           C  
+ATOM    501  CG1 ILE A  54      -1.860  -4.152   7.112  1.00 14.47           C  
+ATOM    502  CG2 ILE A  54      -0.682  -6.319   6.686  1.00 12.60           C  
+ATOM    503  CD1 ILE A  54      -2.069  -4.596   8.565  1.00 17.81           C  
+ATOM    504  H   ILE A  54       0.185  -3.510   4.767  1.00 15.00           H  
+ATOM    505  N   LYS A  55      -3.800  -4.939   4.016  1.00 19.34           N  
+ATOM    506  CA  LYS A  55      -5.043  -4.305   3.566  1.00 18.48           C  
+ATOM    507  C   LYS A  55      -6.107  -4.126   4.665  1.00 17.27           C  
+ATOM    508  O   LYS A  55      -6.276  -4.956   5.550  1.00 14.14           O  
+ATOM    509  CB  LYS A  55      -5.582  -5.052   2.347  1.00 22.23           C  
+ATOM    510  CG  LYS A  55      -6.899  -4.551   1.755  1.00 33.21           C  
+ATOM    511  CD  LYS A  55      -7.404  -5.499   0.663  1.00 43.72           C  
+ATOM    512  CE  LYS A  55      -8.898  -5.297   0.373  1.00 50.72           C  
+ATOM    513  NZ  LYS A  55      -9.336  -6.204  -0.702  1.00 52.98           N  
+ATOM    514  H   LYS A  55      -3.763  -5.884   4.331  1.00 15.00           H  
+ATOM    515  HZ1 LYS A  55      -9.059  -7.180  -0.474  1.00 15.00           H  
+ATOM    516  HZ2 LYS A  55     -10.370  -6.152  -0.805  1.00 15.00           H  
+ATOM    517  HZ3 LYS A  55      -8.888  -5.919  -1.596  1.00 15.00           H  
+ATOM    518  N   VAL A  56      -6.764  -2.942   4.573  1.00 18.67           N  
+ATOM    519  CA  VAL A  56      -7.550  -2.360   5.673  1.00 12.05           C  
+ATOM    520  C   VAL A  56      -8.917  -1.786   5.308  1.00  8.82           C  
+ATOM    521  O   VAL A  56      -9.168  -1.353   4.196  1.00 11.63           O  
+ATOM    522  CB  VAL A  56      -6.603  -1.392   6.391  1.00  7.83           C  
+ATOM    523  CG1 VAL A  56      -6.834   0.091   6.224  1.00  2.00           C  
+ATOM    524  CG2 VAL A  56      -6.395  -1.903   7.799  1.00  6.80           C  
+ATOM    525  H   VAL A  56      -6.551  -2.385   3.770  1.00 15.00           H  
+ATOM    526  N   ARG A  57      -9.815  -1.814   6.286  1.00 10.78           N  
+ATOM    527  CA  ARG A  57     -11.066  -1.048   6.164  1.00  8.48           C  
+ATOM    528  C   ARG A  57     -11.091   0.197   7.039  1.00  8.76           C  
+ATOM    529  O   ARG A  57     -11.111   0.145   8.266  1.00  8.67           O  
+ATOM    530  CB  ARG A  57     -12.279  -1.893   6.531  1.00  7.92           C  
+ATOM    531  CG  ARG A  57     -12.585  -3.018   5.549  1.00  9.23           C  
+ATOM    532  CD  ARG A  57     -13.825  -3.819   5.947  1.00 12.88           C  
+ATOM    533  NE  ARG A  57     -13.522  -4.972   6.797  1.00 19.41           N  
+ATOM    534  CZ  ARG A  57     -14.057  -5.084   8.049  1.00 28.57           C  
+ATOM    535  NH1 ARG A  57     -14.670  -4.055   8.653  1.00 29.23           N  
+ATOM    536  NH2 ARG A  57     -14.002  -6.251   8.702  1.00 25.99           N  
+ATOM    537  H   ARG A  57      -9.580  -2.337   7.110  1.00 15.00           H  
+ATOM    538  HE  ARG A  57     -13.012  -5.747   6.424  1.00 15.00           H  
+ATOM    539 HH11 ARG A  57     -14.734  -3.165   8.198  1.00 15.00           H  
+ATOM    540 HH12 ARG A  57     -15.067  -4.176   9.562  1.00 15.00           H  
+ATOM    541 HH21 ARG A  57     -13.559  -7.042   8.279  1.00 15.00           H  
+ATOM    542 HH22 ARG A  57     -14.403  -6.332   9.613  1.00 15.00           H  
+ATOM    543  N   GLN A  58     -11.083   1.339   6.349  1.00  9.36           N  
+ATOM    544  CA  GLN A  58     -11.207   2.635   7.013  1.00  7.13           C  
+ATOM    545  C   GLN A  58     -12.595   3.074   7.512  1.00  7.78           C  
+ATOM    546  O   GLN A  58     -13.454   3.367   6.691  1.00  9.82           O  
+ATOM    547  CB  GLN A  58     -10.584   3.683   6.087  1.00  9.03           C  
+ATOM    548  CG  GLN A  58     -10.344   5.049   6.766  1.00 15.66           C  
+ATOM    549  CD  GLN A  58      -9.510   5.977   5.891  1.00 16.91           C  
+ATOM    550  OE1 GLN A  58      -9.023   5.669   4.822  1.00 22.25           O  
+ATOM    551  NE2 GLN A  58      -9.320   7.175   6.380  1.00 13.90           N  
+ATOM    552  H   GLN A  58     -10.980   1.249   5.365  1.00 15.00           H  
+ATOM    553 HE21 GLN A  58      -8.751   7.678   5.735  1.00 15.00           H  
+ATOM    554 HE22 GLN A  58      -9.668   7.526   7.238  1.00 15.00           H  
+ATOM    555  N   TYR A  59     -12.765   3.179   8.860  1.00  4.58           N  
+ATOM    556  CA  TYR A  59     -13.942   3.885   9.422  1.00  5.07           C  
+ATOM    557  C   TYR A  59     -13.682   5.245  10.081  1.00  7.84           C  
+ATOM    558  O   TYR A  59     -12.843   5.379  10.961  1.00 10.41           O  
+ATOM    559  CB  TYR A  59     -14.720   3.072  10.477  1.00  5.28           C  
+ATOM    560  CG  TYR A  59     -15.178   1.717   9.985  1.00  7.61           C  
+ATOM    561  CD1 TYR A  59     -16.429   1.595   9.367  1.00  7.43           C  
+ATOM    562  CD2 TYR A  59     -14.333   0.601  10.167  1.00 15.35           C  
+ATOM    563  CE1 TYR A  59     -16.870   0.332   8.951  1.00 10.12           C  
+ATOM    564  CE2 TYR A  59     -14.755  -0.666   9.736  1.00 16.82           C  
+ATOM    565  CZ  TYR A  59     -16.046  -0.793   9.181  1.00 16.20           C  
+ATOM    566  OH  TYR A  59     -16.537  -2.052   8.909  1.00 15.62           O  
+ATOM    567  H   TYR A  59     -12.060   2.784   9.452  1.00 15.00           H  
+ATOM    568  HH  TYR A  59     -17.463  -1.979   8.709  1.00 15.00           H  
+ATOM    569  N   ASP A  60     -14.420   6.280   9.634  1.00  8.33           N  
+ATOM    570  CA  ASP A  60     -14.201   7.632  10.191  1.00  8.94           C  
+ATOM    571  C   ASP A  60     -15.146   8.076  11.297  1.00 12.12           C  
+ATOM    572  O   ASP A  60     -16.218   7.526  11.443  1.00 12.98           O  
+ATOM    573  CB  ASP A  60     -14.214   8.715   9.106  1.00  7.49           C  
+ATOM    574  CG  ASP A  60     -13.268   8.367   7.959  1.00 11.05           C  
+ATOM    575  OD1 ASP A  60     -12.124   7.999   8.231  1.00 19.89           O  
+ATOM    576  OD2 ASP A  60     -13.668   8.458   6.796  1.00 11.72           O  
+ATOM    577  H   ASP A  60     -15.187   6.059   9.035  1.00 15.00           H  
+ATOM    578  N   GLN A  61     -14.742   9.086  12.089  1.00 13.98           N  
+ATOM    579  CA  GLN A  61     -15.664   9.514  13.179  1.00 16.08           C  
+ATOM    580  C   GLN A  61     -16.363   8.514  14.188  1.00 14.69           C  
+ATOM    581  O   GLN A  61     -17.532   8.604  14.552  1.00 13.55           O  
+ATOM    582  CB  GLN A  61     -16.653  10.548  12.637  1.00 19.49           C  
+ATOM    583  CG  GLN A  61     -16.031  11.796  11.980  1.00 30.71           C  
+ATOM    584  CD  GLN A  61     -15.203  12.627  12.959  1.00 36.70           C  
+ATOM    585  OE1 GLN A  61     -15.341  12.589  14.170  1.00 40.08           O  
+ATOM    586  NE2 GLN A  61     -14.260  13.384  12.397  1.00 36.53           N  
+ATOM    587  H   GLN A  61     -13.853   9.505  11.941  1.00 15.00           H  
+ATOM    588 HE21 GLN A  61     -13.744  13.870  13.098  1.00 15.00           H  
+ATOM    589 HE22 GLN A  61     -14.115  13.472  11.420  1.00 15.00           H  
+ATOM    590  N   ILE A  62     -15.544   7.560  14.664  1.00 10.58           N  
+ATOM    591  CA  ILE A  62     -15.963   6.587  15.673  1.00  8.91           C  
+ATOM    592  C   ILE A  62     -15.545   6.958  17.114  1.00 12.94           C  
+ATOM    593  O   ILE A  62     -14.431   7.393  17.403  1.00 10.33           O  
+ATOM    594  CB  ILE A  62     -15.376   5.225  15.295  1.00  4.78           C  
+ATOM    595  CG1 ILE A  62     -15.670   4.782  13.852  1.00  5.50           C  
+ATOM    596  CG2 ILE A  62     -15.760   4.140  16.303  1.00  2.00           C  
+ATOM    597  CD1 ILE A  62     -17.080   4.296  13.470  1.00  6.02           C  
+ATOM    598  H   ILE A  62     -14.604   7.557  14.327  1.00 15.00           H  
+ATOM    599  N   PRO A  63     -16.523   6.806  18.041  1.00 14.35           N  
+ATOM    600  CA  PRO A  63     -16.248   7.063  19.462  1.00 11.42           C  
+ATOM    601  C   PRO A  63     -15.550   5.916  20.180  1.00 13.82           C  
+ATOM    602  O   PRO A  63     -16.004   4.771  20.218  1.00 13.36           O  
+ATOM    603  CB  PRO A  63     -17.636   7.378  20.025  1.00  7.57           C  
+ATOM    604  CG  PRO A  63     -18.554   7.567  18.809  1.00  9.23           C  
+ATOM    605  CD  PRO A  63     -17.942   6.610  17.786  1.00 14.61           C  
+ATOM    606  N   VAL A  64     -14.379   6.277  20.750  1.00 12.69           N  
+ATOM    607  CA  VAL A  64     -13.736   5.312  21.632  1.00  9.70           C  
+ATOM    608  C   VAL A  64     -13.381   5.801  23.031  1.00  8.20           C  
+ATOM    609  O   VAL A  64     -13.052   6.949  23.305  1.00  8.01           O  
+ATOM    610  CB  VAL A  64     -12.654   4.392  20.936  1.00  9.79           C  
+ATOM    611  CG1 VAL A  64     -12.700   4.364  19.396  1.00  2.00           C  
+ATOM    612  CG2 VAL A  64     -11.241   4.495  21.474  1.00 12.10           C  
+ATOM    613  H   VAL A  64     -14.000   7.170  20.528  1.00 15.00           H  
+ATOM    614  N   GLU A  65     -13.505   4.868  23.955  1.00  7.36           N  
+ATOM    615  CA  GLU A  65     -12.972   5.193  25.262  1.00  8.29           C  
+ATOM    616  C   GLU A  65     -11.712   4.464  25.650  1.00  8.72           C  
+ATOM    617  O   GLU A  65     -11.632   3.239  25.692  1.00  7.20           O  
+ATOM    618  CB  GLU A  65     -14.009   4.958  26.331  1.00 16.21           C  
+ATOM    619  CG  GLU A  65     -15.173   5.917  26.227  1.00 28.95           C  
+ATOM    620  CD  GLU A  65     -16.036   5.762  27.457  1.00 42.00           C  
+ATOM    621  OE1 GLU A  65     -15.655   6.281  28.515  1.00 41.15           O  
+ATOM    622  OE2 GLU A  65     -17.086   5.118  27.336  1.00 47.92           O  
+ATOM    623  H   GLU A  65     -13.913   3.986  23.705  1.00 15.00           H  
+ATOM    624  N   ILE A  66     -10.718   5.287  25.964  1.00 12.31           N  
+ATOM    625  CA  ILE A  66      -9.424   4.746  26.428  1.00 15.55           C  
+ATOM    626  C   ILE A  66      -9.134   5.185  27.859  1.00 17.26           C  
+ATOM    627  O   ILE A  66      -8.955   6.366  28.160  1.00 14.67           O  
+ATOM    628  CB  ILE A  66      -8.240   5.161  25.497  1.00 14.67           C  
+ATOM    629  CG1 ILE A  66      -8.601   5.198  24.012  1.00 14.16           C  
+ATOM    630  CG2 ILE A  66      -7.004   4.253  25.635  1.00 12.13           C  
+ATOM    631  CD1 ILE A  66      -7.499   5.896  23.204  1.00 12.50           C  
+ATOM    632  H   ILE A  66     -10.882   6.267  25.831  1.00 15.00           H  
+ATOM    633  N   CYS A  67      -9.142   4.196  28.776  1.00 20.80           N  
+ATOM    634  CA  CYS A  67      -8.903   4.595  30.199  1.00 24.96           C  
+ATOM    635  C   CYS A  67      -9.762   5.707  30.862  1.00 25.05           C  
+ATOM    636  O   CYS A  67      -9.280   6.561  31.606  1.00 25.64           O  
+ATOM    637  CB  CYS A  67      -7.455   5.015  30.442  1.00 24.85           C  
+ATOM    638  SG  CYS A  67      -6.469   3.587  30.789  1.00 34.14           S  
+ATOM    639  H   CYS A  67      -9.210   3.247  28.455  1.00 15.00           H  
+ATOM    640  N   GLY A  68     -11.058   5.710  30.508  1.00 22.38           N  
+ATOM    641  CA  GLY A  68     -11.856   6.851  30.987  1.00 23.78           C  
+ATOM    642  C   GLY A  68     -11.771   8.182  30.210  1.00 25.98           C  
+ATOM    643  O   GLY A  68     -12.465   9.153  30.491  1.00 30.44           O  
+ATOM    644  H   GLY A  68     -11.411   5.002  29.905  1.00 15.00           H  
+ATOM    645  N   HIS A  69     -10.906   8.176  29.182  1.00 22.38           N  
+ATOM    646  CA  HIS A  69     -10.885   9.341  28.308  1.00 19.25           C  
+ATOM    647  C   HIS A  69     -11.555   9.024  27.002  1.00 19.72           C  
+ATOM    648  O   HIS A  69     -11.320   7.998  26.375  1.00 21.73           O  
+ATOM    649  CB  HIS A  69      -9.464   9.853  28.056  1.00 20.58           C  
+ATOM    650  CG  HIS A  69      -8.777  10.135  29.370  1.00 24.61           C  
+ATOM    651  ND1 HIS A  69      -8.210   9.190  30.156  1.00 27.85           N  
+ATOM    652  CD2 HIS A  69      -8.662  11.363  30.018  1.00 25.43           C  
+ATOM    653  CE1 HIS A  69      -7.748   9.797  31.284  1.00 24.14           C  
+ATOM    654  NE2 HIS A  69      -8.034  11.130  31.196  1.00 22.87           N  
+ATOM    655  H   HIS A  69     -10.316   7.394  29.003  1.00 15.00           H  
+ATOM    656  HD1 HIS A  69      -8.149   8.233  29.977  1.00 15.00           H  
+ATOM    657  N   LYS A  70     -12.450   9.933  26.649  1.00 19.65           N  
+ATOM    658  CA  LYS A  70     -13.221   9.826  25.406  1.00 17.22           C  
+ATOM    659  C   LYS A  70     -12.507  10.406  24.163  1.00 15.83           C  
+ATOM    660  O   LYS A  70     -11.947  11.489  24.204  1.00 15.38           O  
+ATOM    661  CB  LYS A  70     -14.508  10.605  25.650  1.00 20.19           C  
+ATOM    662  CG  LYS A  70     -15.789   9.845  25.956  1.00 30.72           C  
+ATOM    663  CD  LYS A  70     -16.197   9.005  24.735  1.00 39.08           C  
+ATOM    664  CE  LYS A  70     -16.223   9.752  23.395  1.00 39.55           C  
+ATOM    665  NZ  LYS A  70     -15.774   8.786  22.393  1.00 38.04           N  
+ATOM    666  H   LYS A  70     -12.475  10.764  27.198  1.00 15.00           H  
+ATOM    667  HZ1 LYS A  70     -14.814   8.468  22.636  1.00 15.00           H  
+ATOM    668  HZ2 LYS A  70     -16.418   7.970  22.384  1.00 15.00           H  
+ATOM    669  HZ3 LYS A  70     -15.765   9.237  21.456  1.00 15.00           H  
+ATOM    670  N   ALA A  71     -12.581   9.669  23.053  1.00 14.11           N  
+ATOM    671  CA  ALA A  71     -12.049  10.164  21.785  1.00  9.65           C  
+ATOM    672  C   ALA A  71     -12.950   9.871  20.542  1.00 14.05           C  
+ATOM    673  O   ALA A  71     -13.774   8.960  20.525  1.00 17.33           O  
+ATOM    674  CB  ALA A  71     -10.691   9.503  21.588  1.00 13.01           C  
+ATOM    675  H   ALA A  71     -12.986   8.761  23.141  1.00 15.00           H  
+ATOM    676  N   ILE A  72     -12.793  10.673  19.468  1.00 12.13           N  
+ATOM    677  CA  ILE A  72     -13.614  10.476  18.259  1.00  7.59           C  
+ATOM    678  C   ILE A  72     -12.785  10.549  16.968  1.00  7.29           C  
+ATOM    679  O   ILE A  72     -12.084  11.503  16.658  1.00  7.41           O  
+ATOM    680  CB  ILE A  72     -14.848  11.451  18.212  1.00  7.82           C  
+ATOM    681  CG1 ILE A  72     -15.644  11.511  19.533  1.00  6.92           C  
+ATOM    682  CG2 ILE A  72     -15.821  11.024  17.111  1.00  2.99           C  
+ATOM    683  CD1 ILE A  72     -16.810  12.505  19.598  1.00  7.31           C  
+ATOM    684  H   ILE A  72     -12.094  11.391  19.558  1.00 15.00           H  
+ATOM    685  N   GLY A  73     -12.812   9.459  16.216  1.00  6.85           N  
+ATOM    686  CA  GLY A  73     -11.802   9.477  15.165  1.00  3.66           C  
+ATOM    687  C   GLY A  73     -11.808   8.290  14.226  1.00  5.70           C  
+ATOM    688  O   GLY A  73     -12.670   7.431  14.296  1.00  5.13           O  
+ATOM    689  H   GLY A  73     -13.337   8.653  16.494  1.00 15.00           H  
+ATOM    690  N   THR A  74     -10.814   8.304  13.326  1.00  4.83           N  
+ATOM    691  CA  THR A  74     -10.557   7.175  12.406  1.00  6.42           C  
+ATOM    692  C   THR A  74      -9.927   5.876  12.993  1.00  8.54           C  
+ATOM    693  O   THR A  74      -8.938   5.859  13.741  1.00 11.09           O  
+ATOM    694  CB  THR A  74      -9.720   7.753  11.231  1.00  9.90           C  
+ATOM    695  OG1 THR A  74     -10.423   8.883  10.688  1.00  6.69           O  
+ATOM    696  CG2 THR A  74      -9.271   6.796  10.104  1.00  9.55           C  
+ATOM    697  H   THR A  74     -10.187   9.084  13.351  1.00 15.00           H  
+ATOM    698  HG1 THR A  74     -11.146   8.537  10.185  1.00 15.00           H  
+ATOM    699  N   VAL A  75     -10.581   4.751  12.619  1.00  7.45           N  
+ATOM    700  CA  VAL A  75     -10.064   3.424  12.999  1.00  3.64           C  
+ATOM    701  C   VAL A  75     -10.002   2.529  11.798  1.00  5.50           C  
+ATOM    702  O   VAL A  75     -10.908   2.484  10.966  1.00  6.60           O  
+ATOM    703  CB  VAL A  75     -10.751   2.669  14.181  1.00  2.00           C  
+ATOM    704  CG1 VAL A  75     -10.913   3.535  15.429  1.00  2.24           C  
+ATOM    705  CG2 VAL A  75     -12.074   2.028  13.818  1.00  2.67           C  
+ATOM    706  H   VAL A  75     -11.433   4.856  12.105  1.00 15.00           H  
+ATOM    707  N   LEU A  76      -8.827   1.882  11.712  1.00  7.70           N  
+ATOM    708  CA  LEU A  76      -8.560   0.993  10.582  1.00  9.14           C  
+ATOM    709  C   LEU A  76      -8.758  -0.411  11.091  1.00  8.24           C  
+ATOM    710  O   LEU A  76      -8.180  -0.689  12.133  1.00  8.98           O  
+ATOM    711  CB  LEU A  76      -7.096   1.080  10.170  1.00 10.74           C  
+ATOM    712  CG  LEU A  76      -6.554   2.116   9.182  1.00 10.68           C  
+ATOM    713  CD1 LEU A  76      -7.371   3.382   9.044  1.00  7.60           C  
+ATOM    714  CD2 LEU A  76      -5.065   2.380   9.472  1.00  4.59           C  
+ATOM    715  H   LEU A  76      -8.164   1.978  12.458  1.00 15.00           H  
+ATOM    716  N   VAL A  77      -9.556  -1.241  10.379  1.00  5.51           N  
+ATOM    717  CA  VAL A  77      -9.612  -2.615  10.873  1.00  7.56           C  
+ATOM    718  C   VAL A  77      -9.067  -3.627   9.884  1.00 11.19           C  
+ATOM    719  O   VAL A  77      -9.292  -3.527   8.684  1.00 15.24           O  
+ATOM    720  CB  VAL A  77     -10.965  -3.018  11.575  1.00 10.81           C  
+ATOM    721  CG1 VAL A  77     -11.992  -1.869  11.789  1.00  6.89           C  
+ATOM    722  CG2 VAL A  77     -11.605  -4.314  11.072  1.00  6.45           C  
+ATOM    723  H   VAL A  77     -10.102  -0.873   9.624  1.00 15.00           H  
+ATOM    724  N   GLY A  78      -8.247  -4.550  10.439  1.00 14.31           N  
+ATOM    725  CA  GLY A  78      -7.421  -5.459   9.606  1.00 11.38           C  
+ATOM    726  C   GLY A  78      -6.549  -6.491  10.338  1.00 10.04           C  
+ATOM    727  O   GLY A  78      -6.689  -6.696  11.536  1.00 11.54           O  
+ATOM    728  H   GLY A  78      -8.172  -4.530  11.440  1.00 15.00           H  
+ATOM    729  N   PRO A  79      -5.657  -7.198   9.576  1.00 10.23           N  
+ATOM    730  CA  PRO A  79      -4.843  -8.307  10.160  1.00  8.21           C  
+ATOM    731  C   PRO A  79      -3.582  -7.953  10.985  1.00 13.23           C  
+ATOM    732  O   PRO A  79      -2.449  -8.222  10.618  1.00 21.44           O  
+ATOM    733  CB  PRO A  79      -4.516  -9.134   8.905  1.00  4.37           C  
+ATOM    734  CG  PRO A  79      -4.472  -8.118   7.757  1.00  2.00           C  
+ATOM    735  CD  PRO A  79      -5.536  -7.089   8.115  1.00  3.01           C  
+ATOM    736  N   THR A  80      -3.793  -7.352  12.147  1.00 16.55           N  
+ATOM    737  CA  THR A  80      -2.668  -6.967  13.039  1.00 14.33           C  
+ATOM    738  C   THR A  80      -2.414  -7.963  14.181  1.00 14.07           C  
+ATOM    739  O   THR A  80      -3.361  -8.591  14.627  1.00 14.05           O  
+ATOM    740  CB  THR A  80      -2.984  -5.585  13.630  1.00 10.44           C  
+ATOM    741  OG1 THR A  80      -2.027  -5.241  14.620  1.00 12.88           O  
+ATOM    742  CG2 THR A  80      -4.388  -5.503  14.223  1.00  4.82           C  
+ATOM    743  H   THR A  80      -4.756  -7.257  12.405  1.00 15.00           H  
+ATOM    744  HG1 THR A  80      -2.528  -4.947  15.384  1.00 15.00           H  
+ATOM    745  N   PRO A  81      -1.144  -8.155  14.681  1.00 14.95           N  
+ATOM    746  CA  PRO A  81      -0.988  -9.139  15.784  1.00 12.96           C  
+ATOM    747  C   PRO A  81      -1.790  -8.850  17.053  1.00 12.83           C  
+ATOM    748  O   PRO A  81      -2.404  -9.713  17.644  1.00 16.23           O  
+ATOM    749  CB  PRO A  81       0.521  -9.191  16.065  1.00  7.77           C  
+ATOM    750  CG  PRO A  81       1.178  -8.551  14.848  1.00  7.13           C  
+ATOM    751  CD  PRO A  81       0.139  -7.587  14.270  1.00 10.90           C  
+ATOM    752  N   VAL A  82      -1.736  -7.570  17.453  1.00 15.40           N  
+ATOM    753  CA  VAL A  82      -2.440  -7.017  18.624  1.00 11.41           C  
+ATOM    754  C   VAL A  82      -3.373  -5.845  18.241  1.00 10.53           C  
+ATOM    755  O   VAL A  82      -3.254  -5.294  17.142  1.00  9.57           O  
+ATOM    756  CB  VAL A  82      -1.397  -6.519  19.651  1.00  9.70           C  
+ATOM    757  CG1 VAL A  82      -0.766  -7.679  20.370  1.00  5.78           C  
+ATOM    758  CG2 VAL A  82      -0.333  -5.607  19.030  1.00 10.61           C  
+ATOM    759  H   VAL A  82      -1.252  -6.961  16.826  1.00 15.00           H  
+ATOM    760  N   ASN A  83      -4.242  -5.425  19.203  1.00  5.95           N  
+ATOM    761  CA  ASN A  83      -4.800  -4.081  18.959  1.00  3.62           C  
+ATOM    762  C   ASN A  83      -3.849  -2.918  19.265  1.00  3.68           C  
+ATOM    763  O   ASN A  83      -3.264  -2.850  20.340  1.00  6.21           O  
+ATOM    764  CB  ASN A  83      -6.103  -3.838  19.728  1.00  8.40           C  
+ATOM    765  CG  ASN A  83      -7.265  -4.688  19.236  1.00  9.86           C  
+ATOM    766  OD1 ASN A  83      -7.744  -4.560  18.129  1.00 15.78           O  
+ATOM    767  ND2 ASN A  83      -7.765  -5.557  20.102  1.00  6.89           N  
+ATOM    768  H   ASN A  83      -4.312  -5.927  20.062  1.00 15.00           H  
+ATOM    769 HD21 ASN A  83      -8.526  -6.068  19.715  1.00 15.00           H  
+ATOM    770 HD22 ASN A  83      -7.387  -5.635  21.026  1.00 15.00           H  
+ATOM    771  N   ILE A  84      -3.733  -2.018  18.281  1.00  4.44           N  
+ATOM    772  CA  ILE A  84      -2.820  -0.844  18.286  1.00  6.23           C  
+ATOM    773  C   ILE A  84      -3.530   0.548  18.348  1.00  7.54           C  
+ATOM    774  O   ILE A  84      -4.310   0.914  17.470  1.00 10.49           O  
+ATOM    775  CB  ILE A  84      -1.917  -0.949  17.005  1.00  9.16           C  
+ATOM    776  CG1 ILE A  84      -0.878  -2.065  17.074  1.00  9.46           C  
+ATOM    777  CG2 ILE A  84      -1.171   0.325  16.564  1.00  9.37           C  
+ATOM    778  CD1 ILE A  84      -0.214  -2.279  15.708  1.00 12.32           C  
+ATOM    779  H   ILE A  84      -4.302  -2.187  17.474  1.00 15.00           H  
+ATOM    780  N   ILE A  85      -3.203   1.329  19.399  1.00  6.08           N  
+ATOM    781  CA  ILE A  85      -3.549   2.761  19.382  1.00  3.83           C  
+ATOM    782  C   ILE A  85      -2.346   3.642  18.969  1.00  5.48           C  
+ATOM    783  O   ILE A  85      -1.321   3.637  19.652  1.00  4.60           O  
+ATOM    784  CB  ILE A  85      -4.078   3.263  20.743  1.00  3.28           C  
+ATOM    785  CG1 ILE A  85      -4.993   2.265  21.468  1.00  4.75           C  
+ATOM    786  CG2 ILE A  85      -4.764   4.614  20.547  1.00  2.00           C  
+ATOM    787  CD1 ILE A  85      -6.373   2.028  20.837  1.00 10.37           C  
+ATOM    788  H   ILE A  85      -2.591   0.942  20.095  1.00 15.00           H  
+ATOM    789  N   GLY A  86      -2.519   4.356  17.827  1.00  3.63           N  
+ATOM    790  CA  GLY A  86      -1.444   5.149  17.231  1.00  3.97           C  
+ATOM    791  C   GLY A  86      -1.513   6.620  17.583  1.00  6.02           C  
+ATOM    792  O   GLY A  86      -2.415   7.044  18.307  1.00 11.53           O  
+ATOM    793  H   GLY A  86      -3.436   4.323  17.425  1.00 15.00           H  
+ATOM    794  N   ARG A  87      -0.582   7.434  17.053  1.00  4.10           N  
+ATOM    795  CA  ARG A  87      -0.654   8.875  17.437  1.00  6.33           C  
+ATOM    796  C   ARG A  87      -1.987   9.709  17.268  1.00  6.34           C  
+ATOM    797  O   ARG A  87      -2.248  10.670  17.993  1.00  9.00           O  
+ATOM    798  CB  ARG A  87       0.560   9.612  16.845  1.00  4.55           C  
+ATOM    799  CG  ARG A  87       1.904   9.047  17.362  1.00 10.87           C  
+ATOM    800  CD  ARG A  87       3.062   9.100  16.353  1.00  5.39           C  
+ATOM    801  NE  ARG A  87       3.209  10.479  15.997  1.00 15.34           N  
+ATOM    802  CZ  ARG A  87       2.792  10.872  14.795  1.00 18.04           C  
+ATOM    803  NH1 ARG A  87       2.967  10.101  13.735  1.00 15.78           N  
+ATOM    804  NH2 ARG A  87       2.170  12.049  14.692  1.00 19.63           N  
+ATOM    805  H   ARG A  87       0.196   7.014  16.588  1.00 15.00           H  
+ATOM    806  HE  ARG A  87       3.259  11.156  16.730  1.00 15.00           H  
+ATOM    807 HH11 ARG A  87       3.447   9.229  13.827  1.00 15.00           H  
+ATOM    808 HH12 ARG A  87       2.619  10.390  12.845  1.00 15.00           H  
+ATOM    809 HH21 ARG A  87       2.040  12.623  15.501  1.00 15.00           H  
+ATOM    810 HH22 ARG A  87       1.829  12.357  13.805  1.00 15.00           H  
+ATOM    811  N   ASN A  88      -2.846   9.320  16.284  1.00  4.71           N  
+ATOM    812  CA  ASN A  88      -4.085  10.064  15.974  1.00  2.94           C  
+ATOM    813  C   ASN A  88      -5.100  10.221  17.134  1.00  8.33           C  
+ATOM    814  O   ASN A  88      -5.814  11.204  17.328  1.00 10.61           O  
+ATOM    815  CB  ASN A  88      -4.734   9.451  14.714  1.00  2.54           C  
+ATOM    816  CG  ASN A  88      -5.452   8.096  14.938  1.00 11.53           C  
+ATOM    817  OD1 ASN A  88      -4.939   7.098  15.437  1.00  2.94           O  
+ATOM    818  ND2 ASN A  88      -6.728   8.083  14.558  1.00 12.71           N  
+ATOM    819  H   ASN A  88      -2.520   8.580  15.694  1.00 15.00           H  
+ATOM    820 HD21 ASN A  88      -7.219   7.218  14.657  1.00 15.00           H  
+ATOM    821 HD22 ASN A  88      -7.217   8.883  14.213  1.00 15.00           H  
+ATOM    822  N   LEU A  89      -5.100   9.142  17.928  1.00  9.42           N  
+ATOM    823  CA  LEU A  89      -5.948   9.061  19.121  1.00  8.04           C  
+ATOM    824  C   LEU A  89      -5.240   9.372  20.426  1.00  5.83           C  
+ATOM    825  O   LEU A  89      -5.720  10.079  21.282  1.00 11.22           O  
+ATOM    826  CB  LEU A  89      -6.576   7.671  19.132  1.00  7.87           C  
+ATOM    827  CG  LEU A  89      -7.982   7.575  18.565  1.00  9.76           C  
+ATOM    828  CD1 LEU A  89      -8.269   8.482  17.355  1.00 13.42           C  
+ATOM    829  CD2 LEU A  89      -8.334   6.110  18.331  1.00 14.63           C  
+ATOM    830  H   LEU A  89      -4.531   8.374  17.626  1.00 15.00           H  
+ATOM    831  N   LEU A  90      -4.014   8.888  20.545  1.00  8.10           N  
+ATOM    832  CA  LEU A  90      -3.122   9.326  21.652  1.00  8.09           C  
+ATOM    833  C   LEU A  90      -2.996  10.851  21.908  1.00  8.64           C  
+ATOM    834  O   LEU A  90      -2.902  11.395  23.005  1.00  9.47           O  
+ATOM    835  CB  LEU A  90      -1.745   8.802  21.290  1.00  5.97           C  
+ATOM    836  CG  LEU A  90      -1.170   7.607  22.016  1.00  5.66           C  
+ATOM    837  CD1 LEU A  90      -2.156   6.570  22.522  1.00  4.83           C  
+ATOM    838  CD2 LEU A  90      -0.167   6.990  21.060  1.00  7.12           C  
+ATOM    839  H   LEU A  90      -3.704   8.240  19.846  1.00 15.00           H  
+ATOM    840  N   THR A  91      -2.992  11.570  20.795  1.00  9.94           N  
+ATOM    841  CA  THR A  91      -3.029  13.029  20.978  1.00  8.71           C  
+ATOM    842  C   THR A  91      -4.303  13.614  21.471  1.00 10.30           C  
+ATOM    843  O   THR A  91      -4.259  14.519  22.284  1.00 12.69           O  
+ATOM    844  CB  THR A  91      -2.729  13.810  19.729  1.00 10.12           C  
+ATOM    845  OG1 THR A  91      -3.546  13.334  18.654  1.00  9.03           O  
+ATOM    846  CG2 THR A  91      -1.237  13.795  19.403  1.00  9.48           C  
+ATOM    847  H   THR A  91      -2.949  11.127  19.899  1.00 15.00           H  
+ATOM    848  HG1 THR A  91      -3.051  12.631  18.233  1.00 15.00           H  
+ATOM    849  N   GLN A  92      -5.435  13.036  21.015  1.00  9.54           N  
+ATOM    850  CA  GLN A  92      -6.739  13.425  21.614  1.00  8.56           C  
+ATOM    851  C   GLN A  92      -6.888  13.403  23.158  1.00 10.13           C  
+ATOM    852  O   GLN A  92      -7.313  14.362  23.797  1.00 10.19           O  
+ATOM    853  CB  GLN A  92      -7.901  12.683  20.934  1.00  7.14           C  
+ATOM    854  CG  GLN A  92      -8.079  13.162  19.471  1.00  4.88           C  
+ATOM    855  CD  GLN A  92      -9.409  12.689  18.959  1.00  4.56           C  
+ATOM    856  OE1 GLN A  92     -10.324  12.409  19.699  1.00 14.03           O  
+ATOM    857  NE2 GLN A  92      -9.555  12.577  17.672  1.00  2.00           N  
+ATOM    858  H   GLN A  92      -5.340  12.385  20.263  1.00 15.00           H  
+ATOM    859 HE21 GLN A  92     -10.464  12.281  17.383  1.00 15.00           H  
+ATOM    860 HE22 GLN A  92      -8.804  12.777  17.055  1.00 15.00           H  
+ATOM    861  N   ILE A  93      -6.453  12.267  23.731  1.00  7.25           N  
+ATOM    862  CA  ILE A  93      -6.483  12.101  25.195  1.00  7.07           C  
+ATOM    863  C   ILE A  93      -5.335  12.732  26.048  1.00 11.45           C  
+ATOM    864  O   ILE A  93      -5.207  12.556  27.257  1.00 11.98           O  
+ATOM    865  CB  ILE A  93      -6.643  10.599  25.548  1.00  8.30           C  
+ATOM    866  CG1 ILE A  93      -5.341   9.820  25.286  1.00  5.63           C  
+ATOM    867  CG2 ILE A  93      -7.849   9.970  24.810  1.00  6.86           C  
+ATOM    868  CD1 ILE A  93      -5.437   8.344  25.642  1.00  6.01           C  
+ATOM    869  H   ILE A  93      -6.167  11.548  23.098  1.00 15.00           H  
+ATOM    870  N   GLY A  94      -4.464  13.486  25.366  1.00 10.82           N  
+ATOM    871  CA  GLY A  94      -3.410  14.097  26.190  1.00 12.12           C  
+ATOM    872  C   GLY A  94      -2.050  13.371  26.432  1.00 15.12           C  
+ATOM    873  O   GLY A  94      -1.236  13.833  27.223  1.00 17.26           O  
+ATOM    874  H   GLY A  94      -4.588  13.678  24.392  1.00 15.00           H  
+ATOM    875  N   CYS A  95      -1.790  12.267  25.687  1.00 14.55           N  
+ATOM    876  CA  CYS A  95      -0.471  11.597  25.822  1.00 10.81           C  
+ATOM    877  C   CYS A  95       0.838  12.258  25.319  1.00 11.73           C  
+ATOM    878  O   CYS A  95       0.949  12.839  24.228  1.00 13.70           O  
+ATOM    879  CB  CYS A  95      -0.614  10.216  25.243  1.00 12.07           C  
+ATOM    880  SG  CYS A  95       0.307   8.920  26.088  1.00 18.07           S  
+ATOM    881  H   CYS A  95      -2.463  12.031  24.988  1.00 15.00           H  
+ATOM    882  N   THR A  96       1.843  12.131  26.211  1.00  9.92           N  
+ATOM    883  CA  THR A  96       3.255  12.544  26.016  1.00  6.70           C  
+ATOM    884  C   THR A  96       4.358  11.495  26.430  1.00 11.47           C  
+ATOM    885  O   THR A  96       4.175  10.661  27.303  1.00 11.99           O  
+ATOM    886  CB  THR A  96       3.572  13.884  26.732  1.00  3.18           C  
+ATOM    887  OG1 THR A  96       3.422  13.782  28.136  1.00  2.00           O  
+ATOM    888  CG2 THR A  96       2.735  15.054  26.263  1.00  2.00           C  
+ATOM    889  H   THR A  96       1.543  11.752  27.094  1.00 15.00           H  
+ATOM    890  HG1 THR A  96       3.325  14.669  28.470  1.00 15.00           H  
+ATOM    891  N   LEU A  97       5.544  11.562  25.769  1.00 13.36           N  
+ATOM    892  CA  LEU A  97       6.781  10.866  26.209  1.00 11.73           C  
+ATOM    893  C   LEU A  97       7.766  11.692  27.122  1.00 12.03           C  
+ATOM    894  O   LEU A  97       8.091  12.842  26.868  1.00 13.10           O  
+ATOM    895  CB  LEU A  97       7.510  10.366  24.941  1.00 12.45           C  
+ATOM    896  CG  LEU A  97       7.614   8.852  24.580  1.00 12.27           C  
+ATOM    897  CD1 LEU A  97       6.313   8.199  24.173  1.00 13.18           C  
+ATOM    898  CD2 LEU A  97       8.468   8.621  23.357  1.00  9.86           C  
+ATOM    899  H   LEU A  97       5.576  12.235  25.027  1.00 15.00           H  
+ATOM    900  N   ASN A  98       8.241  11.095  28.216  1.00 12.12           N  
+ATOM    901  CA  ASN A  98       9.072  11.924  29.137  1.00 14.38           C  
+ATOM    902  C   ASN A  98      10.351  11.322  29.763  1.00 14.68           C  
+ATOM    903  O   ASN A  98      10.298  10.201  30.258  1.00 16.20           O  
+ATOM    904  CB  ASN A  98       8.278  12.403  30.337  1.00 15.85           C  
+ATOM    905  CG  ASN A  98       7.192  13.386  29.979  1.00 18.15           C  
+ATOM    906  OD1 ASN A  98       7.427  14.537  29.659  1.00 17.39           O  
+ATOM    907  ND2 ASN A  98       5.958  12.904  30.073  1.00 16.74           N  
+ATOM    908  H   ASN A  98       7.900  10.180  28.444  1.00 15.00           H  
+ATOM    909 HD21 ASN A  98       5.269  13.561  29.783  1.00 15.00           H  
+ATOM    910 HD22 ASN A  98       5.737  11.995  30.424  1.00 15.00           H  
+ATOM    911  N   PHE A  99      11.434  12.148  29.720  1.00 17.67           N  
+ATOM    912  CA  PHE A  99      12.828  12.065  30.252  1.00 12.46           C  
+ATOM    913  C   PHE A  99      13.520  13.457  30.096  1.00  7.09           C  
+ATOM    914  O   PHE A  99      14.655  13.569  29.636  0.00  8.50           O  
+ATOM    915  CB  PHE A  99      13.592  10.871  29.623  1.00  7.80           C  
+ATOM    916  CG  PHE A  99      13.829  11.100  28.161  1.00  5.94           C  
+ATOM    917  CD1 PHE A  99      12.760  11.001  27.249  1.00 12.70           C  
+ATOM    918  CD2 PHE A  99      15.119  11.457  27.715  1.00 10.34           C  
+ATOM    919  CE1 PHE A  99      12.961  11.344  25.896  1.00 13.79           C  
+ATOM    920  CE2 PHE A  99      15.334  11.813  26.366  1.00 13.69           C  
+ATOM    921  CZ  PHE A  99      14.238  11.793  25.477  1.00 16.36           C  
+ATOM    922  OXT PHE A  99      12.893  14.487  30.349  0.00  8.50           O  
+ATOM    923  H   PHE A  99      11.228  13.069  29.393  1.00 15.00           H  
+TER     924      PHE A  99                                                      
+ATOM    925  N   PRO B   1      13.587  15.375  28.006  1.00 37.18           N  
+ATOM    926  CA  PRO B   1      12.429  15.782  27.190  1.00 32.66           C  
+ATOM    927  C   PRO B   1      11.058  15.893  27.827  1.00 30.70           C  
+ATOM    928  O   PRO B   1      10.652  14.934  28.450  1.00 33.19           O  
+ATOM    929  CB  PRO B   1      12.884  16.920  26.297  1.00 32.98           C  
+ATOM    930  CG  PRO B   1      14.194  16.250  25.886  1.00 37.01           C  
+ATOM    931  CD  PRO B   1      14.771  15.729  27.210  1.00 37.71           C  
+ATOM    932  H2  PRO B   1      13.592  15.705  29.002  0.00  0.00           H  
+ATOM    933  H3  PRO B   1      13.613  14.354  28.265  0.00  0.00           H  
+ATOM    934  N   GLN B   2      10.289  16.963  27.520  1.00 25.28           N  
+ATOM    935  CA  GLN B   2       8.951  16.454  27.183  1.00 22.03           C  
+ATOM    936  C   GLN B   2       8.735  16.286  25.690  1.00 18.15           C  
+ATOM    937  O   GLN B   2       9.066  17.182  24.944  1.00 19.19           O  
+ATOM    938  CB  GLN B   2       7.858  17.317  27.754  1.00 24.59           C  
+ATOM    939  CG  GLN B   2       6.487  16.636  27.780  1.00 21.41           C  
+ATOM    940  CD  GLN B   2       5.550  17.497  28.592  1.00 23.66           C  
+ATOM    941  OE1 GLN B   2       5.147  17.232  29.715  1.00 17.87           O  
+ATOM    942  NE2 GLN B   2       5.195  18.607  27.947  1.00 25.77           N  
+ATOM    943  H   GLN B   2      10.602  17.852  27.198  1.00 15.00           H  
+ATOM    944 HE21 GLN B   2       4.611  19.180  28.515  1.00 15.00           H  
+ATOM    945 HE22 GLN B   2       5.499  18.821  27.027  1.00 15.00           H  
+ATOM    946  N   ILE B   3       8.226  15.125  25.284  1.00 14.61           N  
+ATOM    947  CA  ILE B   3       8.003  14.894  23.853  1.00 14.42           C  
+ATOM    948  C   ILE B   3       6.521  14.704  23.440  1.00 14.49           C  
+ATOM    949  O   ILE B   3       5.843  13.739  23.782  1.00 11.98           O  
+ATOM    950  CB  ILE B   3       8.908  13.730  23.358  1.00 15.82           C  
+ATOM    951  CG1 ILE B   3      10.386  13.948  23.707  1.00 17.70           C  
+ATOM    952  CG2 ILE B   3       8.805  13.509  21.839  1.00 13.84           C  
+ATOM    953  CD1 ILE B   3      11.258  12.860  23.102  1.00 16.91           C  
+ATOM    954  H   ILE B   3       8.033  14.449  25.996  1.00 15.00           H  
+ATOM    955  N   THR B   4       6.007  15.694  22.684  1.00 13.06           N  
+ATOM    956  CA  THR B   4       4.637  15.475  22.179  1.00 11.34           C  
+ATOM    957  C   THR B   4       4.485  14.733  20.868  1.00 14.26           C  
+ATOM    958  O   THR B   4       5.391  14.603  20.050  1.00 17.92           O  
+ATOM    959  CB  THR B   4       3.842  16.757  21.981  1.00 12.43           C  
+ATOM    960  OG1 THR B   4       4.477  17.558  20.973  1.00 16.86           O  
+ATOM    961  CG2 THR B   4       3.616  17.532  23.278  1.00  9.78           C  
+ATOM    962  H   THR B   4       6.612  16.409  22.331  1.00 15.00           H  
+ATOM    963  HG1 THR B   4       4.039  18.402  20.956  1.00 15.00           H  
+ATOM    964  N   LEU B   5       3.243  14.257  20.693  1.00 12.93           N  
+ATOM    965  CA  LEU B   5       2.994  13.361  19.550  1.00 10.05           C  
+ATOM    966  C   LEU B   5       2.303  13.904  18.292  1.00 10.74           C  
+ATOM    967  O   LEU B   5       1.831  13.156  17.450  1.00 13.05           O  
+ATOM    968  CB  LEU B   5       2.233  12.124  20.046  1.00 12.05           C  
+ATOM    969  CG  LEU B   5       2.952  11.008  20.841  1.00 12.23           C  
+ATOM    970  CD1 LEU B   5       4.489  11.031  20.848  1.00 11.19           C  
+ATOM    971  CD2 LEU B   5       2.307  10.783  22.180  1.00  2.39           C  
+ATOM    972  H   LEU B   5       2.596  14.322  21.450  1.00 15.00           H  
+ATOM    973  N   TRP B   6       2.245  15.249  18.159  1.00 10.83           N  
+ATOM    974  CA  TRP B   6       1.758  15.805  16.880  1.00  8.95           C  
+ATOM    975  C   TRP B   6       2.538  15.367  15.646  1.00 11.86           C  
+ATOM    976  O   TRP B   6       2.017  15.148  14.562  1.00 13.20           O  
+ATOM    977  CB  TRP B   6       1.831  17.332  16.775  1.00  9.49           C  
+ATOM    978  CG  TRP B   6       1.039  18.078  17.808  1.00  7.19           C  
+ATOM    979  CD1 TRP B   6       1.619  18.811  18.841  1.00  9.16           C  
+ATOM    980  CD2 TRP B   6      -0.391  18.196  18.006  1.00 14.14           C  
+ATOM    981  NE1 TRP B   6       0.692  19.339  19.659  1.00  7.62           N  
+ATOM    982  CE2 TRP B   6      -0.576  18.983  19.193  1.00 13.41           C  
+ATOM    983  CE3 TRP B   6      -1.528  17.737  17.295  1.00 16.58           C  
+ATOM    984  CZ2 TRP B   6      -1.887  19.274  19.659  1.00 10.89           C  
+ATOM    985  CZ3 TRP B   6      -2.827  18.052  17.761  1.00 19.55           C  
+ATOM    986  CH2 TRP B   6      -3.008  18.805  18.945  1.00 12.82           C  
+ATOM    987  H   TRP B   6       2.645  15.799  18.887  1.00 15.00           H  
+ATOM    988  HE1 TRP B   6       0.877  19.912  20.438  1.00 15.00           H  
+ATOM    989  N   LYS B   7       3.857  15.254  15.865  1.00 15.08           N  
+ATOM    990  CA  LYS B   7       4.567  14.402  14.905  1.00 14.05           C  
+ATOM    991  C   LYS B   7       5.265  13.130  15.437  1.00 10.87           C  
+ATOM    992  O   LYS B   7       5.190  12.773  16.605  1.00  8.04           O  
+ATOM    993  CB  LYS B   7       5.382  15.210  13.864  1.00 12.97           C  
+ATOM    994  CG  LYS B   7       5.922  16.586  14.221  1.00 18.22           C  
+ATOM    995  CD  LYS B   7       7.141  16.570  15.157  1.00 29.42           C  
+ATOM    996  CE  LYS B   7       7.808  17.956  15.399  1.00 36.49           C  
+ATOM    997  NZ  LYS B   7       8.467  18.487  14.174  1.00 41.16           N  
+ATOM    998  H   LYS B   7       4.258  15.573  16.719  1.00 15.00           H  
+ATOM    999  HZ1 LYS B   7       9.010  17.725  13.719  1.00 15.00           H  
+ATOM   1000  HZ2 LYS B   7       7.743  18.839  13.515  1.00 15.00           H  
+ATOM   1001  HZ3 LYS B   7       9.106  19.267  14.430  1.00 15.00           H  
+ATOM   1002  N   ARG B   8       5.941  12.438  14.502  1.00  7.83           N  
+ATOM   1003  CA  ARG B   8       6.757  11.289  14.910  1.00  6.01           C  
+ATOM   1004  C   ARG B   8       7.864  11.650  15.893  1.00  5.22           C  
+ATOM   1005  O   ARG B   8       8.538  12.670  15.755  1.00  2.00           O  
+ATOM   1006  CB  ARG B   8       7.392  10.626  13.672  1.00  8.34           C  
+ATOM   1007  CG  ARG B   8       6.440   9.877  12.721  1.00  7.25           C  
+ATOM   1008  CD  ARG B   8       7.149   9.217  11.559  1.00  4.59           C  
+ATOM   1009  NE  ARG B   8       6.209   8.432  10.750  1.00 14.38           N  
+ATOM   1010  CZ  ARG B   8       6.611   7.669   9.688  1.00 15.55           C  
+ATOM   1011  NH1 ARG B   8       7.894   7.559   9.332  1.00 16.70           N  
+ATOM   1012  NH2 ARG B   8       5.699   7.025   8.965  1.00 18.53           N  
+ATOM   1013  H   ARG B   8       5.902  12.755  13.558  1.00 15.00           H  
+ATOM   1014  HE  ARG B   8       5.228   8.480  10.936  1.00 15.00           H  
+ATOM   1015 HH11 ARG B   8       8.599   8.035   9.858  1.00 15.00           H  
+ATOM   1016 HH12 ARG B   8       8.151   7.003   8.542  1.00 15.00           H  
+ATOM   1017 HH21 ARG B   8       4.729   7.091   9.197  1.00 15.00           H  
+ATOM   1018 HH22 ARG B   8       5.993   6.478   8.181  1.00 15.00           H  
+ATOM   1019  N   PRO B   9       8.052  10.777  16.909  1.00  7.39           N  
+ATOM   1020  CA  PRO B   9       9.075  11.107  17.923  1.00  8.37           C  
+ATOM   1021  C   PRO B   9      10.507  10.656  17.556  1.00  5.80           C  
+ATOM   1022  O   PRO B   9      11.032   9.686  18.101  1.00  5.48           O  
+ATOM   1023  CB  PRO B   9       8.443  10.425  19.155  1.00  6.26           C  
+ATOM   1024  CG  PRO B   9       7.757   9.168  18.601  1.00  3.24           C  
+ATOM   1025  CD  PRO B   9       7.280   9.572  17.223  1.00  5.14           C  
+ATOM   1026  N   LEU B  10      11.099  11.404  16.586  1.00  6.45           N  
+ATOM   1027  CA  LEU B  10      12.530  11.236  16.151  1.00 10.46           C  
+ATOM   1028  C   LEU B  10      13.651  11.856  17.014  1.00 10.72           C  
+ATOM   1029  O   LEU B  10      13.723  13.054  17.210  1.00 11.17           O  
+ATOM   1030  CB  LEU B  10      12.878  11.732  14.743  1.00  7.46           C  
+ATOM   1031  CG  LEU B  10      12.299  10.972  13.559  1.00 16.13           C  
+ATOM   1032  CD1 LEU B  10      12.546   9.461  13.564  1.00 18.86           C  
+ATOM   1033  CD2 LEU B  10      10.829  11.269  13.370  1.00 23.21           C  
+ATOM   1034  H   LEU B  10      10.550  12.178  16.265  1.00 15.00           H  
+ATOM   1035  N   VAL B  11      14.543  11.008  17.521  1.00 12.29           N  
+ATOM   1036  CA  VAL B  11      15.734  11.566  18.162  1.00 12.15           C  
+ATOM   1037  C   VAL B  11      17.039  11.269  17.422  1.00 14.43           C  
+ATOM   1038  O   VAL B  11      17.126  10.470  16.493  1.00 10.98           O  
+ATOM   1039  CB  VAL B  11      15.825  11.155  19.642  1.00 14.58           C  
+ATOM   1040  CG1 VAL B  11      14.809  11.938  20.469  1.00 18.20           C  
+ATOM   1041  CG2 VAL B  11      15.703   9.641  19.871  1.00 11.13           C  
+ATOM   1042  H   VAL B  11      14.370  10.032  17.437  1.00 15.00           H  
+ATOM   1043  N   THR B  12      18.082  11.970  17.903  1.00 17.32           N  
+ATOM   1044  CA  THR B  12      19.472  11.559  17.587  1.00 16.89           C  
+ATOM   1045  C   THR B  12      20.117  10.551  18.529  1.00 15.64           C  
+ATOM   1046  O   THR B  12      20.067  10.620  19.752  1.00 17.75           O  
+ATOM   1047  CB  THR B  12      20.414  12.758  17.462  1.00 18.04           C  
+ATOM   1048  OG1 THR B  12      20.038  13.533  16.308  1.00 21.81           O  
+ATOM   1049  CG2 THR B  12      21.917  12.400  17.404  1.00 18.90           C  
+ATOM   1050  H   THR B  12      17.865  12.659  18.592  1.00 15.00           H  
+ATOM   1051  HG1 THR B  12      19.091  13.514  16.241  1.00 15.00           H  
+ATOM   1052  N   ILE B  13      20.736   9.600  17.861  1.00 15.87           N  
+ATOM   1053  CA  ILE B  13      21.551   8.582  18.500  1.00 18.13           C  
+ATOM   1054  C   ILE B  13      22.966   8.447  17.862  1.00 20.14           C  
+ATOM   1055  O   ILE B  13      23.155   8.590  16.653  1.00 22.93           O  
+ATOM   1056  CB  ILE B  13      20.781   7.241  18.489  1.00 16.33           C  
+ATOM   1057  CG1 ILE B  13      20.778   6.658  17.067  1.00 14.28           C  
+ATOM   1058  CG2 ILE B  13      19.348   7.415  19.043  1.00  7.89           C  
+ATOM   1059  CD1 ILE B  13      20.940   5.139  17.014  1.00 14.30           C  
+ATOM   1060  H   ILE B  13      20.664   9.631  16.862  1.00 15.00           H  
+ATOM   1061  N   ARG B  14      23.937   8.152  18.748  1.00 18.38           N  
+ATOM   1062  CA  ARG B  14      25.293   7.749  18.339  1.00 18.22           C  
+ATOM   1063  C   ARG B  14      25.746   6.328  18.747  1.00 19.03           C  
+ATOM   1064  O   ARG B  14      25.735   5.918  19.912  1.00 17.41           O  
+ATOM   1065  CB  ARG B  14      26.312   8.748  18.855  1.00 20.63           C  
+ATOM   1066  CG  ARG B  14      25.921  10.196  18.572  1.00 19.56           C  
+ATOM   1067  CD  ARG B  14      26.878  11.184  19.231  1.00 17.96           C  
+ATOM   1068  NE  ARG B  14      26.288  12.520  19.271  1.00 18.75           N  
+ATOM   1069  CZ  ARG B  14      26.489  13.396  18.267  1.00 17.61           C  
+ATOM   1070  NH1 ARG B  14      27.340  13.131  17.281  1.00 21.18           N  
+ATOM   1071  NH2 ARG B  14      25.818  14.542  18.261  1.00 13.12           N  
+ATOM   1072  H   ARG B  14      23.666   8.180  19.703  1.00 15.00           H  
+ATOM   1073  HE  ARG B  14      25.645  12.762  19.997  1.00 15.00           H  
+ATOM   1074 HH11 ARG B  14      27.865  12.281  17.269  1.00 15.00           H  
+ATOM   1075 HH12 ARG B  14      27.463  13.799  16.546  1.00 15.00           H  
+ATOM   1076 HH21 ARG B  14      25.170  14.740  18.995  1.00 15.00           H  
+ATOM   1077 HH22 ARG B  14      25.958  15.206  17.525  1.00 15.00           H  
+ATOM   1078  N   ILE B  15      26.136   5.587  17.692  1.00 19.14           N  
+ATOM   1079  CA  ILE B  15      26.675   4.223  17.875  1.00 20.97           C  
+ATOM   1080  C   ILE B  15      27.990   4.067  17.116  1.00 21.93           C  
+ATOM   1081  O   ILE B  15      28.096   4.437  15.946  1.00 21.67           O  
+ATOM   1082  CB  ILE B  15      25.761   3.081  17.346  1.00 21.14           C  
+ATOM   1083  CG1 ILE B  15      24.325   3.432  17.085  1.00 19.78           C  
+ATOM   1084  CG2 ILE B  15      25.817   1.794  18.173  1.00 21.67           C  
+ATOM   1085  CD1 ILE B  15      24.119   3.521  15.577  1.00 18.76           C  
+ATOM   1086  H   ILE B  15      26.065   6.047  16.803  1.00 15.00           H  
+ATOM   1087  N   GLY B  16      29.000   3.497  17.790  1.00 22.82           N  
+ATOM   1088  CA  GLY B  16      30.321   3.473  17.114  1.00 22.20           C  
+ATOM   1089  C   GLY B  16      30.974   4.847  17.146  1.00 20.60           C  
+ATOM   1090  O   GLY B  16      30.938   5.546  18.147  1.00 25.71           O  
+ATOM   1091  H   GLY B  16      28.857   3.297  18.757  1.00 15.00           H  
+ATOM   1092  N   GLY B  17      31.437   5.279  15.994  1.00 18.01           N  
+ATOM   1093  CA  GLY B  17      31.429   6.751  15.988  1.00 19.32           C  
+ATOM   1094  C   GLY B  17      30.339   7.400  15.110  1.00 23.21           C  
+ATOM   1095  O   GLY B  17      30.460   8.495  14.576  1.00 26.58           O  
+ATOM   1096  H   GLY B  17      31.595   4.698  15.200  1.00 15.00           H  
+ATOM   1097  N   GLN B  18      29.259   6.628  14.888  1.00 22.56           N  
+ATOM   1098  CA  GLN B  18      28.208   7.031  13.936  1.00 16.21           C  
+ATOM   1099  C   GLN B  18      27.054   7.865  14.457  1.00 12.18           C  
+ATOM   1100  O   GLN B  18      26.491   7.608  15.509  1.00  9.33           O  
+ATOM   1101  CB  GLN B  18      27.677   5.814  13.157  1.00 18.45           C  
+ATOM   1102  CG  GLN B  18      28.711   4.969  12.407  1.00 21.83           C  
+ATOM   1103  CD  GLN B  18      29.484   5.767  11.340  1.00 31.86           C  
+ATOM   1104  OE1 GLN B  18      29.459   5.507  10.154  1.00 36.21           O  
+ATOM   1105  NE2 GLN B  18      30.265   6.751  11.750  1.00 38.63           N  
+ATOM   1106  H   GLN B  18      29.143   5.839  15.481  1.00 15.00           H  
+ATOM   1107 HE21 GLN B  18      30.753   7.166  10.988  1.00 15.00           H  
+ATOM   1108 HE22 GLN B  18      30.409   7.077  12.678  1.00 15.00           H  
+ATOM   1109  N   LEU B  19      26.724   8.863  13.624  1.00 11.59           N  
+ATOM   1110  CA  LEU B  19      25.504   9.664  13.853  1.00 17.43           C  
+ATOM   1111  C   LEU B  19      24.278   9.189  13.058  1.00 18.33           C  
+ATOM   1112  O   LEU B  19      24.321   9.210  11.834  1.00 15.36           O  
+ATOM   1113  CB  LEU B  19      25.725  11.148  13.493  1.00 19.73           C  
+ATOM   1114  CG  LEU B  19      24.999  12.217  14.343  1.00 21.23           C  
+ATOM   1115  CD1 LEU B  19      25.361  13.624  13.837  1.00 21.44           C  
+ATOM   1116  CD2 LEU B  19      23.485  12.072  14.414  1.00 18.91           C  
+ATOM   1117  H   LEU B  19      27.278   8.994  12.808  1.00 15.00           H  
+ATOM   1118  N   LYS B  20      23.215   8.804  13.816  1.00 16.80           N  
+ATOM   1119  CA  LYS B  20      21.904   8.407  13.282  1.00 15.52           C  
+ATOM   1120  C   LYS B  20      20.676   9.181  13.812  1.00 17.36           C  
+ATOM   1121  O   LYS B  20      20.643   9.643  14.945  1.00 15.50           O  
+ATOM   1122  CB  LYS B  20      21.574   6.971  13.681  1.00 17.22           C  
+ATOM   1123  CG  LYS B  20      22.607   5.882  13.524  1.00 13.99           C  
+ATOM   1124  CD  LYS B  20      22.882   5.675  12.073  1.00 13.62           C  
+ATOM   1125  CE  LYS B  20      24.025   4.717  11.895  1.00 16.99           C  
+ATOM   1126  NZ  LYS B  20      24.484   4.868  10.504  1.00 24.02           N  
+ATOM   1127  H   LYS B  20      23.365   8.840  14.806  1.00 15.00           H  
+ATOM   1128  HZ1 LYS B  20      24.754   5.857  10.329  1.00 15.00           H  
+ATOM   1129  HZ2 LYS B  20      25.303   4.247  10.342  1.00 15.00           H  
+ATOM   1130  HZ3 LYS B  20      23.715   4.598   9.857  1.00 15.00           H  
+ATOM   1131  N   GLU B  21      19.602   9.192  12.983  1.00 20.16           N  
+ATOM   1132  CA  GLU B  21      18.268   9.421  13.598  1.00 21.51           C  
+ATOM   1133  C   GLU B  21      17.361   8.190  13.818  1.00 18.01           C  
+ATOM   1134  O   GLU B  21      17.343   7.233  13.047  1.00 18.22           O  
+ATOM   1135  CB  GLU B  21      17.480  10.520  12.888  1.00 27.81           C  
+ATOM   1136  CG  GLU B  21      17.066  10.131  11.457  1.00 39.64           C  
+ATOM   1137  CD  GLU B  21      15.964  11.031  10.886  1.00 45.64           C  
+ATOM   1138  OE1 GLU B  21      15.654  12.058  11.515  1.00 50.60           O  
+ATOM   1139  OE2 GLU B  21      15.421  10.685   9.817  1.00 42.07           O  
+ATOM   1140  H   GLU B  21      19.729   8.916  12.035  1.00 15.00           H  
+ATOM   1141  N   ALA B  22      16.616   8.230  14.925  1.00 13.80           N  
+ATOM   1142  CA  ALA B  22      15.823   7.055  15.287  1.00 11.87           C  
+ATOM   1143  C   ALA B  22      14.518   7.381  16.019  1.00 11.18           C  
+ATOM   1144  O   ALA B  22      14.447   8.415  16.662  1.00 11.74           O  
+ATOM   1145  CB  ALA B  22      16.666   6.101  16.149  1.00 10.30           C  
+ATOM   1146  H   ALA B  22      16.676   9.025  15.523  1.00 15.00           H  
+ATOM   1147  N   LEU B  23      13.514   6.468  15.921  1.00 10.61           N  
+ATOM   1148  CA  LEU B  23      12.192   6.568  16.594  1.00  9.03           C  
+ATOM   1149  C   LEU B  23      12.109   6.049  18.004  1.00  4.38           C  
+ATOM   1150  O   LEU B  23      12.334   4.875  18.258  1.00  3.93           O  
+ATOM   1151  CB  LEU B  23      11.040   5.757  15.925  1.00 14.89           C  
+ATOM   1152  CG  LEU B  23      10.386   6.220  14.622  1.00 15.84           C  
+ATOM   1153  CD1 LEU B  23       9.509   5.129  14.020  1.00 15.65           C  
+ATOM   1154  CD2 LEU B  23       9.588   7.493  14.822  1.00 18.35           C  
+ATOM   1155  H   LEU B  23      13.736   5.654  15.389  1.00 15.00           H  
+ATOM   1156  N   LEU B  24      11.672   6.936  18.895  1.00  4.41           N  
+ATOM   1157  CA  LEU B  24      11.209   6.427  20.199  1.00  5.96           C  
+ATOM   1158  C   LEU B  24       9.869   5.589  20.226  1.00  6.17           C  
+ATOM   1159  O   LEU B  24       8.750   6.062  20.072  1.00  3.94           O  
+ATOM   1160  CB  LEU B  24      11.234   7.643  21.120  1.00  9.00           C  
+ATOM   1161  CG  LEU B  24      12.381   7.678  22.141  1.00 12.19           C  
+ATOM   1162  CD1 LEU B  24      13.719   7.199  21.578  1.00  6.06           C  
+ATOM   1163  CD2 LEU B  24      12.451   9.015  22.873  1.00  5.03           C  
+ATOM   1164  H   LEU B  24      11.549   7.886  18.602  1.00 15.00           H  
+ATOM   1165  N   ASP B  25      10.009   4.262  20.364  1.00  7.45           N  
+ATOM   1166  CA  ASP B  25       8.798   3.452  20.120  1.00  7.91           C  
+ATOM   1167  C   ASP B  25       8.248   2.587  21.300  1.00  5.74           C  
+ATOM   1168  O   ASP B  25       8.641   1.467  21.562  1.00  6.02           O  
+ATOM   1169  CB  ASP B  25       9.015   2.651  18.801  1.00  9.14           C  
+ATOM   1170  CG  ASP B  25       7.778   1.925  18.308  1.00 12.45           C  
+ATOM   1171  OD1 ASP B  25       6.703   2.106  18.868  1.00 21.66           O  
+ATOM   1172  OD2 ASP B  25       7.881   1.162  17.360  1.00 11.59           O  
+ATOM   1173  H   ASP B  25      10.914   3.852  20.515  1.00 15.00           H  
+ATOM   1174  N   THR B  26       7.241   3.084  22.009  1.00  6.69           N  
+ATOM   1175  CA  THR B  26       6.714   2.258  23.143  1.00  6.27           C  
+ATOM   1176  C   THR B  26       6.004   0.933  22.778  1.00  7.34           C  
+ATOM   1177  O   THR B  26       5.793   0.036  23.578  1.00  8.88           O  
+ATOM   1178  CB  THR B  26       5.729   3.109  23.933  1.00  6.84           C  
+ATOM   1179  OG1 THR B  26       4.608   3.464  23.074  1.00  9.25           O  
+ATOM   1180  CG2 THR B  26       6.425   4.368  24.451  1.00  2.00           C  
+ATOM   1181  H   THR B  26       6.901   4.007  21.818  1.00 15.00           H  
+ATOM   1182  HG1 THR B  26       3.859   2.953  23.397  1.00 15.00           H  
+ATOM   1183  N   GLY B  27       5.656   0.858  21.478  1.00  4.35           N  
+ATOM   1184  CA  GLY B  27       5.173  -0.400  20.906  1.00  9.46           C  
+ATOM   1185  C   GLY B  27       6.203  -1.516  20.597  1.00 15.26           C  
+ATOM   1186  O   GLY B  27       5.877  -2.692  20.436  1.00 17.22           O  
+ATOM   1187  H   GLY B  27       5.801   1.683  20.945  1.00 15.00           H  
+ATOM   1188  N   ALA B  28       7.492  -1.103  20.522  1.00 14.40           N  
+ATOM   1189  CA  ALA B  28       8.551  -2.107  20.342  1.00  5.74           C  
+ATOM   1190  C   ALA B  28       9.165  -2.701  21.615  1.00  2.42           C  
+ATOM   1191  O   ALA B  28       9.669  -2.061  22.526  1.00  2.00           O  
+ATOM   1192  CB  ALA B  28       9.661  -1.568  19.447  1.00  4.25           C  
+ATOM   1193  H   ALA B  28       7.713  -0.156  20.744  1.00 15.00           H  
+ATOM   1194  N   ASP B  29       9.112  -4.029  21.619  1.00  2.74           N  
+ATOM   1195  CA  ASP B  29       9.838  -4.791  22.645  1.00  2.57           C  
+ATOM   1196  C   ASP B  29      11.373  -4.638  22.626  1.00  3.27           C  
+ATOM   1197  O   ASP B  29      12.073  -4.576  23.621  1.00  7.51           O  
+ATOM   1198  CB  ASP B  29       9.512  -6.271  22.479  1.00  5.23           C  
+ATOM   1199  CG  ASP B  29       8.133  -6.745  22.899  1.00  9.26           C  
+ATOM   1200  OD1 ASP B  29       7.455  -6.048  23.657  1.00 14.61           O  
+ATOM   1201  OD2 ASP B  29       7.756  -7.845  22.469  1.00  8.73           O  
+ATOM   1202  H   ASP B  29       8.540  -4.432  20.905  1.00 15.00           H  
+ATOM   1203  N   ASP B  30      11.861  -4.594  21.390  1.00  6.36           N  
+ATOM   1204  CA  ASP B  30      13.280  -4.652  21.055  1.00  9.02           C  
+ATOM   1205  C   ASP B  30      13.748  -3.529  20.146  1.00  8.29           C  
+ATOM   1206  O   ASP B  30      12.983  -2.852  19.483  1.00 11.43           O  
+ATOM   1207  CB  ASP B  30      13.615  -5.914  20.256  1.00 14.97           C  
+ATOM   1208  CG  ASP B  30      13.403  -7.271  20.937  1.00 16.52           C  
+ATOM   1209  OD1 ASP B  30      13.879  -7.478  22.077  1.00 13.64           O  
+ATOM   1210  OD2 ASP B  30      12.783  -8.114  20.271  1.00 16.84           O  
+ATOM   1211  H   ASP B  30      11.189  -4.560  20.656  1.00 15.00           H  
+ATOM   1212  N   THR B  31      15.069  -3.377  20.133  1.00 11.09           N  
+ATOM   1213  CA  THR B  31      15.689  -2.288  19.330  1.00 10.79           C  
+ATOM   1214  C   THR B  31      16.168  -2.748  17.969  1.00  5.57           C  
+ATOM   1215  O   THR B  31      16.972  -3.643  17.843  1.00 11.09           O  
+ATOM   1216  CB  THR B  31      16.851  -1.587  20.106  1.00  7.86           C  
+ATOM   1217  OG1 THR B  31      16.360  -0.962  21.300  1.00  3.89           O  
+ATOM   1218  CG2 THR B  31      17.629  -0.548  19.287  1.00  2.00           C  
+ATOM   1219  H   THR B  31      15.617  -4.041  20.639  1.00 15.00           H  
+ATOM   1220  HG1 THR B  31      16.103  -1.648  21.915  1.00 15.00           H  
+ATOM   1221  N   VAL B  32      15.612  -2.144  16.947  1.00  6.15           N  
+ATOM   1222  CA  VAL B  32      15.849  -2.621  15.593  1.00  6.00           C  
+ATOM   1223  C   VAL B  32      16.503  -1.559  14.738  1.00  7.16           C  
+ATOM   1224  O   VAL B  32      15.939  -0.497  14.526  1.00 12.47           O  
+ATOM   1225  CB  VAL B  32      14.518  -3.116  15.014  1.00  3.33           C  
+ATOM   1226  CG1 VAL B  32      14.578  -3.566  13.547  1.00  8.75           C  
+ATOM   1227  CG2 VAL B  32      14.063  -4.290  15.870  1.00  2.01           C  
+ATOM   1228  H   VAL B  32      15.020  -1.362  17.150  1.00 15.00           H  
+ATOM   1229  N   LEU B  33      17.741  -1.848  14.325  1.00  7.71           N  
+ATOM   1230  CA  LEU B  33      18.539  -0.837  13.600  1.00 10.06           C  
+ATOM   1231  C   LEU B  33      18.820  -1.204  12.169  1.00  9.90           C  
+ATOM   1232  O   LEU B  33      18.788  -2.357  11.795  1.00 15.88           O  
+ATOM   1233  CB  LEU B  33      19.892  -0.557  14.286  1.00 11.85           C  
+ATOM   1234  CG  LEU B  33      20.078   0.579  15.330  1.00 14.18           C  
+ATOM   1235  CD1 LEU B  33      18.852   0.924  16.195  1.00 13.47           C  
+ATOM   1236  CD2 LEU B  33      21.275   0.276  16.230  1.00 12.15           C  
+ATOM   1237  H   LEU B  33      18.087  -2.770  14.499  1.00 15.00           H  
+ATOM   1238  N   GLU B  34      19.111  -0.206  11.360  1.00 14.19           N  
+ATOM   1239  CA  GLU B  34      19.536  -0.485   9.975  1.00 16.04           C  
+ATOM   1240  C   GLU B  34      20.898  -1.177   9.727  1.00 15.98           C  
+ATOM   1241  O   GLU B  34      21.813  -1.161  10.535  1.00 15.35           O  
+ATOM   1242  CB  GLU B  34      19.605   0.826   9.249  1.00 19.39           C  
+ATOM   1243  CG  GLU B  34      20.722   1.739   9.795  1.00 26.76           C  
+ATOM   1244  CD  GLU B  34      20.801   2.877   8.814  1.00 34.63           C  
+ATOM   1245  OE1 GLU B  34      21.217   2.616   7.682  1.00 43.75           O  
+ATOM   1246  OE2 GLU B  34      20.420   3.998   9.160  1.00 32.10           O  
+ATOM   1247  H   GLU B  34      19.139   0.709  11.757  1.00 15.00           H  
+ATOM   1248  N   GLU B  35      21.037  -1.752   8.535  1.00 17.85           N  
+ATOM   1249  CA  GLU B  35      22.295  -2.452   8.201  1.00 19.01           C  
+ATOM   1250  C   GLU B  35      23.624  -1.752   8.500  1.00 20.56           C  
+ATOM   1251  O   GLU B  35      23.953  -0.712   7.941  1.00 22.63           O  
+ATOM   1252  CB  GLU B  35      22.267  -2.892   6.739  1.00 18.71           C  
+ATOM   1253  CG  GLU B  35      23.137  -4.070   6.309  1.00 25.41           C  
+ATOM   1254  CD  GLU B  35      23.127  -5.194   7.320  1.00 31.07           C  
+ATOM   1255  OE1 GLU B  35      22.065  -5.751   7.614  1.00 33.01           O  
+ATOM   1256  OE2 GLU B  35      24.211  -5.505   7.809  1.00 33.12           O  
+ATOM   1257  H   GLU B  35      20.282  -1.708   7.888  1.00 15.00           H  
+ATOM   1258  N   MET B  36      24.359  -2.401   9.417  1.00 17.85           N  
+ATOM   1259  CA  MET B  36      25.668  -1.889   9.802  1.00 16.22           C  
+ATOM   1260  C   MET B  36      26.715  -2.887  10.316  1.00 19.10           C  
+ATOM   1261  O   MET B  36      26.436  -3.975  10.790  1.00 20.28           O  
+ATOM   1262  CB  MET B  36      25.499  -0.745  10.786  1.00 18.45           C  
+ATOM   1263  CG  MET B  36      25.081  -1.138  12.201  1.00 21.13           C  
+ATOM   1264  SD  MET B  36      25.048   0.354  13.194  1.00 23.85           S  
+ATOM   1265  CE  MET B  36      23.662   1.119  12.338  1.00 23.44           C  
+ATOM   1266  H   MET B  36      23.929  -3.187   9.853  1.00 15.00           H  
+ATOM   1267  N   ASN B  37      27.986  -2.485  10.207  1.00 22.03           N  
+ATOM   1268  CA  ASN B  37      28.949  -3.438  10.791  1.00 23.18           C  
+ATOM   1269  C   ASN B  37      29.378  -3.126  12.225  1.00 19.96           C  
+ATOM   1270  O   ASN B  37      29.725  -2.007  12.566  1.00 20.91           O  
+ATOM   1271  CB  ASN B  37      30.132  -3.676   9.826  1.00 27.49           C  
+ATOM   1272  CG  ASN B  37      30.702  -5.077  10.023  1.00 35.24           C  
+ATOM   1273  OD1 ASN B  37      30.397  -5.788  10.963  1.00 41.93           O  
+ATOM   1274  ND2 ASN B  37      31.570  -5.480   9.113  1.00 36.98           N  
+ATOM   1275  H   ASN B  37      28.195  -1.569   9.874  1.00 15.00           H  
+ATOM   1276 HD21 ASN B  37      31.921  -6.393   9.305  1.00 15.00           H  
+ATOM   1277 HD22 ASN B  37      31.883  -4.926   8.350  1.00 15.00           H  
+ATOM   1278  N   LEU B  38      29.309  -4.142  13.064  1.00 16.38           N  
+ATOM   1279  CA  LEU B  38      29.572  -3.902  14.486  1.00 13.73           C  
+ATOM   1280  C   LEU B  38      30.672  -4.815  15.041  1.00 16.59           C  
+ATOM   1281  O   LEU B  38      30.881  -5.966  14.639  1.00 18.31           O  
+ATOM   1282  CB  LEU B  38      28.261  -4.104  15.252  1.00  8.78           C  
+ATOM   1283  CG  LEU B  38      27.534  -2.931  15.893  1.00  8.20           C  
+ATOM   1284  CD1 LEU B  38      27.680  -1.620  15.152  1.00  6.79           C  
+ATOM   1285  CD2 LEU B  38      26.049  -3.255  16.082  1.00  9.67           C  
+ATOM   1286  H   LEU B  38      29.106  -5.046  12.686  1.00 15.00           H  
+ATOM   1287  N   PRO B  39      31.437  -4.284  16.011  1.00 16.54           N  
+ATOM   1288  CA  PRO B  39      32.392  -5.211  16.638  1.00 16.80           C  
+ATOM   1289  C   PRO B  39      31.710  -6.381  17.333  1.00 18.98           C  
+ATOM   1290  O   PRO B  39      30.861  -6.185  18.187  1.00 23.65           O  
+ATOM   1291  CB  PRO B  39      33.194  -4.307  17.571  1.00 11.55           C  
+ATOM   1292  CG  PRO B  39      32.285  -3.098  17.816  1.00 18.60           C  
+ATOM   1293  CD  PRO B  39      31.499  -2.919  16.509  1.00 15.25           C  
+ATOM   1294  N   GLY B  40      32.112  -7.602  16.940  1.00 19.65           N  
+ATOM   1295  CA  GLY B  40      31.768  -8.774  17.771  1.00 19.46           C  
+ATOM   1296  C   GLY B  40      31.086 -10.008  17.131  1.00 19.70           C  
+ATOM   1297  O   GLY B  40      30.880 -10.132  15.928  1.00 16.77           O  
+ATOM   1298  H   GLY B  40      32.609  -7.655  16.081  1.00 15.00           H  
+ATOM   1299  N   LYS B  41      30.735 -10.942  18.032  1.00 22.02           N  
+ATOM   1300  CA  LYS B  41      29.912 -12.108  17.617  1.00 23.82           C  
+ATOM   1301  C   LYS B  41      28.393 -11.915  17.692  1.00 21.29           C  
+ATOM   1302  O   LYS B  41      27.859 -11.242  18.567  1.00 25.33           O  
+ATOM   1303  CB  LYS B  41      30.291 -13.337  18.450  1.00 28.74           C  
+ATOM   1304  CG  LYS B  41      31.518 -14.026  17.845  1.00 36.82           C  
+ATOM   1305  CD  LYS B  41      32.275 -14.891  18.859  1.00 43.84           C  
+ATOM   1306  CE  LYS B  41      33.584 -15.475  18.292  1.00 50.21           C  
+ATOM   1307  NZ  LYS B  41      34.272 -16.305  19.307  1.00 53.29           N  
+ATOM   1308  H   LYS B  41      30.884 -10.710  18.991  1.00 15.00           H  
+ATOM   1309  HZ1 LYS B  41      34.471 -15.730  20.151  1.00 15.00           H  
+ATOM   1310  HZ2 LYS B  41      33.664 -17.106  19.573  1.00 15.00           H  
+ATOM   1311  HZ3 LYS B  41      35.165 -16.665  18.913  1.00 15.00           H  
+ATOM   1312  N   TRP B  42      27.716 -12.539  16.733  1.00 17.46           N  
+ATOM   1313  CA  TRP B  42      26.251 -12.403  16.649  1.00 13.49           C  
+ATOM   1314  C   TRP B  42      25.510 -13.703  16.324  1.00 12.15           C  
+ATOM   1315  O   TRP B  42      26.051 -14.654  15.782  1.00 14.95           O  
+ATOM   1316  CB  TRP B  42      25.920 -11.301  15.634  1.00 12.14           C  
+ATOM   1317  CG  TRP B  42      26.433 -11.709  14.276  1.00 13.33           C  
+ATOM   1318  CD1 TRP B  42      27.694 -11.399  13.751  1.00 11.85           C  
+ATOM   1319  CD2 TRP B  42      25.816 -12.577  13.295  1.00 13.96           C  
+ATOM   1320  NE1 TRP B  42      27.895 -12.010  12.555  1.00 15.10           N  
+ATOM   1321  CE2 TRP B  42      26.761 -12.752  12.231  1.00 16.59           C  
+ATOM   1322  CE3 TRP B  42      24.574 -13.230  13.225  1.00 15.64           C  
+ATOM   1323  CZ2 TRP B  42      26.437 -13.571  11.121  1.00 13.61           C  
+ATOM   1324  CZ3 TRP B  42      24.267 -14.045  12.116  1.00 15.99           C  
+ATOM   1325  CH2 TRP B  42      25.190 -14.212  11.063  1.00 13.09           C  
+ATOM   1326  H   TRP B  42      28.224 -13.083  16.070  1.00 15.00           H  
+ATOM   1327  HE1 TRP B  42      28.703 -11.932  12.009  1.00 15.00           H  
+ATOM   1328  N   LYS B  43      24.230 -13.726  16.645  1.00 14.76           N  
+ATOM   1329  CA  LYS B  43      23.372 -14.840  16.156  1.00 15.01           C  
+ATOM   1330  C   LYS B  43      22.199 -14.340  15.321  1.00 11.60           C  
+ATOM   1331  O   LYS B  43      21.748 -13.221  15.518  1.00  8.57           O  
+ATOM   1332  CB  LYS B  43      22.767 -15.644  17.315  1.00 16.41           C  
+ATOM   1333  CG  LYS B  43      23.607 -15.698  18.598  1.00 25.64           C  
+ATOM   1334  CD  LYS B  43      22.793 -16.192  19.807  1.00 30.49           C  
+ATOM   1335  CE  LYS B  43      23.348 -15.681  21.147  1.00 36.04           C  
+ATOM   1336  NZ  LYS B  43      22.471 -16.056  22.271  1.00 38.16           N  
+ATOM   1337  H   LYS B  43      23.865 -12.950  17.161  1.00 15.00           H  
+ATOM   1338  HZ1 LYS B  43      22.222 -17.062  22.183  1.00 15.00           H  
+ATOM   1339  HZ2 LYS B  43      22.986 -15.906  23.162  1.00 15.00           H  
+ATOM   1340  HZ3 LYS B  43      21.605 -15.481  22.263  1.00 15.00           H  
+ATOM   1341  N   PRO B  44      21.685 -15.153  14.386  1.00 11.50           N  
+ATOM   1342  CA  PRO B  44      20.414 -14.773  13.752  1.00 10.15           C  
+ATOM   1343  C   PRO B  44      19.083 -15.026  14.525  1.00 14.71           C  
+ATOM   1344  O   PRO B  44      18.892 -15.789  15.474  1.00 15.94           O  
+ATOM   1345  CB  PRO B  44      20.520 -15.507  12.434  1.00  7.39           C  
+ATOM   1346  CG  PRO B  44      21.262 -16.797  12.740  1.00 10.30           C  
+ATOM   1347  CD  PRO B  44      22.250 -16.379  13.839  1.00 15.80           C  
+ATOM   1348  N   LYS B  45      18.106 -14.284  14.016  1.00 14.12           N  
+ATOM   1349  CA  LYS B  45      16.794 -14.321  14.642  1.00  7.59           C  
+ATOM   1350  C   LYS B  45      15.674 -14.033  13.602  1.00 10.68           C  
+ATOM   1351  O   LYS B  45      15.874 -13.253  12.677  1.00 13.93           O  
+ATOM   1352  CB  LYS B  45      16.948 -13.268  15.700  1.00  2.27           C  
+ATOM   1353  CG  LYS B  45      16.151 -13.533  16.934  1.00 10.10           C  
+ATOM   1354  CD  LYS B  45      15.901 -12.228  17.660  1.00 13.52           C  
+ATOM   1355  CE  LYS B  45      14.845 -12.483  18.738  1.00 22.70           C  
+ATOM   1356  NZ  LYS B  45      14.288 -11.214  19.244  1.00 24.26           N  
+ATOM   1357  H   LYS B  45      18.350 -13.597  13.327  1.00 15.00           H  
+ATOM   1358  HZ1 LYS B  45      13.969 -10.630  18.445  1.00 15.00           H  
+ATOM   1359  HZ2 LYS B  45      13.480 -11.422  19.864  1.00 15.00           H  
+ATOM   1360  HZ3 LYS B  45      15.017 -10.705  19.784  1.00 15.00           H  
+ATOM   1361  N   MET B  46      14.490 -14.663  13.752  1.00 15.78           N  
+ATOM   1362  CA  MET B  46      13.281 -14.132  13.037  1.00 13.78           C  
+ATOM   1363  C   MET B  46      12.336 -13.203  13.877  1.00 11.68           C  
+ATOM   1364  O   MET B  46      11.738 -13.624  14.856  1.00 11.56           O  
+ATOM   1365  CB  MET B  46      12.405 -15.249  12.457  1.00  7.23           C  
+ATOM   1366  CG  MET B  46      13.121 -16.153  11.481  1.00 10.18           C  
+ATOM   1367  SD  MET B  46      13.485 -15.302   9.972  1.00 15.69           S  
+ATOM   1368  CE  MET B  46      11.863 -15.290   9.206  1.00  8.69           C  
+ATOM   1369  H   MET B  46      14.423 -15.366  14.457  1.00 15.00           H  
+ATOM   1370  N   ILE B  47      12.207 -11.923  13.471  1.00 11.05           N  
+ATOM   1371  CA  ILE B  47      11.224 -11.056  14.153  1.00  8.18           C  
+ATOM   1372  C   ILE B  47      10.063 -10.567  13.256  1.00  6.17           C  
+ATOM   1373  O   ILE B  47      10.203 -10.268  12.071  1.00  4.21           O  
+ATOM   1374  CB  ILE B  47      11.868  -9.870  14.915  1.00  6.47           C  
+ATOM   1375  CG1 ILE B  47      12.676  -8.934  14.035  1.00  8.49           C  
+ATOM   1376  CG2 ILE B  47      12.748 -10.294  16.084  1.00  2.00           C  
+ATOM   1377  CD1 ILE B  47      12.795  -7.565  14.730  1.00  7.40           C  
+ATOM   1378  H   ILE B  47      12.692 -11.654  12.636  1.00 15.00           H  
+ATOM   1379  N   GLY B  48       8.867 -10.542  13.860  1.00  7.20           N  
+ATOM   1380  CA  GLY B  48       7.681 -10.220  13.032  1.00  8.57           C  
+ATOM   1381  C   GLY B  48       6.758  -9.082  13.466  1.00  9.75           C  
+ATOM   1382  O   GLY B  48       6.748  -8.612  14.598  1.00  8.98           O  
+ATOM   1383  H   GLY B  48       8.821 -10.741  14.834  1.00 15.00           H  
+ATOM   1384  N   GLY B  49       5.941  -8.656  12.514  1.00 13.64           N  
+ATOM   1385  CA  GLY B  49       4.937  -7.642  12.885  1.00 12.84           C  
+ATOM   1386  C   GLY B  49       4.027  -7.270  11.734  1.00 15.22           C  
+ATOM   1387  O   GLY B  49       3.748  -8.129  10.915  1.00 18.27           O  
+ATOM   1388  H   GLY B  49       5.989  -9.057  11.606  1.00 15.00           H  
+ATOM   1389  N   ILE B  50       3.573  -6.002  11.639  1.00 13.68           N  
+ATOM   1390  CA  ILE B  50       2.706  -5.646  10.491  1.00 11.58           C  
+ATOM   1391  C   ILE B  50       3.278  -6.090   9.113  1.00 13.86           C  
+ATOM   1392  O   ILE B  50       4.400  -5.782   8.730  1.00 20.94           O  
+ATOM   1393  CB  ILE B  50       2.409  -4.126  10.524  1.00 10.42           C  
+ATOM   1394  CG1 ILE B  50       1.846  -3.670  11.872  1.00  7.91           C  
+ATOM   1395  CG2 ILE B  50       1.502  -3.590   9.395  1.00  2.54           C  
+ATOM   1396  CD1 ILE B  50       0.604  -4.431  12.287  1.00  8.46           C  
+ATOM   1397  H   ILE B  50       3.886  -5.334  12.323  1.00 15.00           H  
+ATOM   1398  N   GLY B  51       2.506  -6.887   8.376  1.00 12.85           N  
+ATOM   1399  CA  GLY B  51       3.070  -7.232   7.062  1.00 11.85           C  
+ATOM   1400  C   GLY B  51       3.804  -8.561   7.004  1.00 11.64           C  
+ATOM   1401  O   GLY B  51       3.910  -9.207   5.975  1.00 13.97           O  
+ATOM   1402  H   GLY B  51       1.636  -7.226   8.725  1.00 15.00           H  
+ATOM   1403  N   GLY B  52       4.281  -8.956   8.192  1.00 10.16           N  
+ATOM   1404  CA  GLY B  52       5.063 -10.188   8.325  1.00  8.77           C  
+ATOM   1405  C   GLY B  52       6.412 -10.082   9.085  1.00 10.56           C  
+ATOM   1406  O   GLY B  52       6.637  -9.230   9.933  1.00 11.23           O  
+ATOM   1407  H   GLY B  52       4.104  -8.383   8.992  1.00 15.00           H  
+ATOM   1408  N   PHE B  53       7.281 -11.045   8.747  1.00 11.07           N  
+ATOM   1409  CA  PHE B  53       8.617 -11.307   9.317  1.00 11.70           C  
+ATOM   1410  C   PHE B  53       9.829 -10.842   8.488  1.00 15.80           C  
+ATOM   1411  O   PHE B  53       9.897 -11.013   7.274  1.00 18.07           O  
+ATOM   1412  CB  PHE B  53       8.808 -12.806   9.572  1.00  4.31           C  
+ATOM   1413  CG  PHE B  53       8.086 -13.211  10.823  1.00  4.87           C  
+ATOM   1414  CD1 PHE B  53       6.707 -13.481  10.761  1.00  6.81           C  
+ATOM   1415  CD2 PHE B  53       8.807 -13.338  12.023  1.00  2.00           C  
+ATOM   1416  CE1 PHE B  53       6.043 -13.950  11.908  1.00 10.37           C  
+ATOM   1417  CE2 PHE B  53       8.152 -13.838  13.157  1.00  4.35           C  
+ATOM   1418  CZ  PHE B  53       6.780 -14.160  13.088  1.00  4.36           C  
+ATOM   1419  H   PHE B  53       6.973 -11.592   7.970  1.00 15.00           H  
+ATOM   1420  N   ILE B  54      10.807 -10.278   9.234  1.00 16.52           N  
+ATOM   1421  CA  ILE B  54      12.170 -10.098   8.704  1.00 10.33           C  
+ATOM   1422  C   ILE B  54      13.260 -10.938   9.408  1.00  9.77           C  
+ATOM   1423  O   ILE B  54      13.132 -11.362  10.558  1.00  7.99           O  
+ATOM   1424  CB  ILE B  54      12.572  -8.613   8.634  1.00  6.25           C  
+ATOM   1425  CG1 ILE B  54      12.653  -7.928  10.004  1.00  9.81           C  
+ATOM   1426  CG2 ILE B  54      11.639  -7.857   7.703  1.00  2.00           C  
+ATOM   1427  CD1 ILE B  54      13.384  -6.579   9.991  1.00  2.88           C  
+ATOM   1428  H   ILE B  54      10.591 -10.082  10.192  1.00 15.00           H  
+ATOM   1429  N   LYS B  55      14.367 -11.147   8.652  1.00 10.99           N  
+ATOM   1430  CA  LYS B  55      15.595 -11.645   9.329  1.00 10.11           C  
+ATOM   1431  C   LYS B  55      16.630 -10.591   9.723  1.00  5.92           C  
+ATOM   1432  O   LYS B  55      16.878  -9.611   9.044  1.00  6.28           O  
+ATOM   1433  CB  LYS B  55      16.267 -12.792   8.562  1.00 12.08           C  
+ATOM   1434  CG  LYS B  55      17.209 -13.621   9.428  1.00 18.95           C  
+ATOM   1435  CD  LYS B  55      17.995 -14.639   8.595  1.00 26.21           C  
+ATOM   1436  CE  LYS B  55      19.344 -14.978   9.238  1.00 30.94           C  
+ATOM   1437  NZ  LYS B  55      20.154 -15.900   8.409  1.00 35.50           N  
+ATOM   1438  H   LYS B  55      14.363 -10.794   7.720  1.00 15.00           H  
+ATOM   1439  HZ1 LYS B  55      19.567 -16.713   8.131  1.00 15.00           H  
+ATOM   1440  HZ2 LYS B  55      20.484 -15.400   7.560  1.00 15.00           H  
+ATOM   1441  HZ3 LYS B  55      20.969 -16.233   8.962  1.00 15.00           H  
+ATOM   1442  N   VAL B  56      17.170 -10.858  10.902  1.00  8.08           N  
+ATOM   1443  CA  VAL B  56      17.925  -9.967  11.800  1.00  8.36           C  
+ATOM   1444  C   VAL B  56      19.180 -10.675  12.405  1.00  9.26           C  
+ATOM   1445  O   VAL B  56      19.237 -11.905  12.504  1.00 10.25           O  
+ATOM   1446  CB  VAL B  56      16.825  -9.604  12.832  1.00 11.67           C  
+ATOM   1447  CG1 VAL B  56      17.084  -9.976  14.294  1.00 12.60           C  
+ATOM   1448  CG2 VAL B  56      16.255  -8.214  12.568  1.00 14.41           C  
+ATOM   1449  H   VAL B  56      16.866 -11.733  11.281  1.00 15.00           H  
+ATOM   1450  N   ARG B  57      20.168  -9.866  12.832  1.00  8.70           N  
+ATOM   1451  CA  ARG B  57      21.337 -10.349  13.610  1.00 10.33           C  
+ATOM   1452  C   ARG B  57      21.395  -9.718  14.992  1.00 10.16           C  
+ATOM   1453  O   ARG B  57      21.362  -8.504  15.149  1.00  9.24           O  
+ATOM   1454  CB  ARG B  57      22.727 -10.090  12.937  1.00  8.35           C  
+ATOM   1455  CG  ARG B  57      22.713 -10.404  11.425  1.00 13.65           C  
+ATOM   1456  CD  ARG B  57      24.024 -10.465  10.619  1.00 11.84           C  
+ATOM   1457  NE  ARG B  57      24.804  -9.225  10.674  1.00 16.18           N  
+ATOM   1458  CZ  ARG B  57      24.649  -8.242   9.749  1.00 22.99           C  
+ATOM   1459  NH1 ARG B  57      23.787  -8.366   8.737  1.00 24.07           N  
+ATOM   1460  NH2 ARG B  57      25.371  -7.121   9.840  1.00 19.42           N  
+ATOM   1461  H   ARG B  57      20.044  -8.904  12.610  1.00 15.00           H  
+ATOM   1462  HE  ARG B  57      25.451  -9.064  11.420  1.00 15.00           H  
+ATOM   1463 HH11 ARG B  57      23.234  -9.194   8.644  1.00 15.00           H  
+ATOM   1464 HH12 ARG B  57      23.691  -7.628   8.068  1.00 15.00           H  
+ATOM   1465 HH21 ARG B  57      26.017  -7.011  10.597  1.00 15.00           H  
+ATOM   1466 HH22 ARG B  57      25.270  -6.397   9.158  1.00 15.00           H  
+ATOM   1467  N   GLN B  58      21.486 -10.570  15.988  1.00  7.03           N  
+ATOM   1468  CA  GLN B  58      21.592 -10.082  17.357  1.00 10.22           C  
+ATOM   1469  C   GLN B  58      22.996  -9.771  17.916  1.00 13.31           C  
+ATOM   1470  O   GLN B  58      23.802 -10.678  18.113  1.00 16.89           O  
+ATOM   1471  CB  GLN B  58      20.886 -11.120  18.237  1.00 12.64           C  
+ATOM   1472  CG  GLN B  58      21.070 -10.886  19.729  1.00 17.77           C  
+ATOM   1473  CD  GLN B  58      20.058 -11.736  20.440  1.00 25.70           C  
+ATOM   1474  OE1 GLN B  58      19.913 -12.907  20.192  1.00 33.64           O  
+ATOM   1475  NE2 GLN B  58      19.283 -11.126  21.315  1.00 30.17           N  
+ATOM   1476  H   GLN B  58      21.408 -11.533  15.773  1.00 15.00           H  
+ATOM   1477 HE21 GLN B  58      18.621 -11.771  21.684  1.00 15.00           H  
+ATOM   1478 HE22 GLN B  58      19.338 -10.167  21.559  1.00 15.00           H  
+ATOM   1479  N   TYR B  59      23.236  -8.475  18.241  1.00 11.16           N  
+ATOM   1480  CA  TYR B  59      24.436  -8.173  19.042  1.00  7.33           C  
+ATOM   1481  C   TYR B  59      24.160  -7.804  20.484  1.00  7.47           C  
+ATOM   1482  O   TYR B  59      23.241  -7.060  20.840  1.00 10.58           O  
+ATOM   1483  CB  TYR B  59      25.371  -7.105  18.436  1.00  4.61           C  
+ATOM   1484  CG  TYR B  59      25.778  -7.327  16.992  1.00  2.00           C  
+ATOM   1485  CD1 TYR B  59      24.840  -7.147  15.954  1.00  3.44           C  
+ATOM   1486  CD2 TYR B  59      27.113  -7.657  16.698  1.00  2.40           C  
+ATOM   1487  CE1 TYR B  59      25.261  -7.249  14.608  1.00  7.27           C  
+ATOM   1488  CE2 TYR B  59      27.540  -7.767  15.353  1.00  2.54           C  
+ATOM   1489  CZ  TYR B  59      26.618  -7.530  14.311  1.00  7.43           C  
+ATOM   1490  OH  TYR B  59      27.042  -7.529  12.985  1.00 11.55           O  
+ATOM   1491  H   TYR B  59      22.548  -7.789  17.999  1.00 15.00           H  
+ATOM   1492  HH  TYR B  59      27.983  -7.657  12.954  1.00 15.00           H  
+ATOM   1493  N   ASP B  60      25.010  -8.383  21.321  1.00  5.52           N  
+ATOM   1494  CA  ASP B  60      24.952  -8.043  22.752  1.00 11.07           C  
+ATOM   1495  C   ASP B  60      25.991  -7.060  23.263  1.00 13.43           C  
+ATOM   1496  O   ASP B  60      27.047  -6.935  22.676  1.00 20.73           O  
+ATOM   1497  CB  ASP B  60      25.082  -9.282  23.617  1.00 15.28           C  
+ATOM   1498  CG  ASP B  60      23.954 -10.241  23.296  1.00 18.44           C  
+ATOM   1499  OD1 ASP B  60      22.860  -9.744  23.015  1.00 16.85           O  
+ATOM   1500  OD2 ASP B  60      24.181 -11.465  23.320  1.00 19.95           O  
+ATOM   1501  H   ASP B  60      25.741  -8.939  20.927  1.00 15.00           H  
+ATOM   1502  N   GLN B  61      25.680  -6.359  24.359  1.00 11.99           N  
+ATOM   1503  CA  GLN B  61      26.655  -5.387  24.929  1.00 14.03           C  
+ATOM   1504  C   GLN B  61      27.100  -4.131  24.148  1.00 12.65           C  
+ATOM   1505  O   GLN B  61      28.092  -3.460  24.385  1.00  9.03           O  
+ATOM   1506  CB  GLN B  61      27.843  -6.114  25.593  1.00 24.34           C  
+ATOM   1507  CG  GLN B  61      27.531  -6.962  26.835  1.00 35.39           C  
+ATOM   1508  CD  GLN B  61      26.983  -6.063  27.946  1.00 47.74           C  
+ATOM   1509  OE1 GLN B  61      26.140  -5.195  27.786  1.00 51.02           O  
+ATOM   1510  NE2 GLN B  61      27.471  -6.306  29.148  1.00 55.07           N  
+ATOM   1511  H   GLN B  61      24.795  -6.513  24.791  1.00 15.00           H  
+ATOM   1512 HE21 GLN B  61      27.031  -5.678  29.788  1.00 15.00           H  
+ATOM   1513 HE22 GLN B  61      28.160  -6.986  29.364  1.00 15.00           H  
+ATOM   1514  N   ILE B  62      26.251  -3.796  23.179  1.00 15.70           N  
+ATOM   1515  CA  ILE B  62      26.481  -2.555  22.443  1.00 12.03           C  
+ATOM   1516  C   ILE B  62      26.180  -1.354  23.300  1.00 14.39           C  
+ATOM   1517  O   ILE B  62      25.092  -1.272  23.856  1.00 12.23           O  
+ATOM   1518  CB  ILE B  62      25.600  -2.457  21.182  1.00  5.49           C  
+ATOM   1519  CG1 ILE B  62      25.559  -3.776  20.432  1.00  5.59           C  
+ATOM   1520  CG2 ILE B  62      26.128  -1.327  20.278  1.00  3.31           C  
+ATOM   1521  CD1 ILE B  62      26.921  -4.324  19.958  1.00  7.41           C  
+ATOM   1522  H   ILE B  62      25.381  -4.278  23.102  1.00 15.00           H  
+ATOM   1523  N   PRO B  63      27.164  -0.428  23.385  1.00 15.61           N  
+ATOM   1524  CA  PRO B  63      26.906   0.898  23.941  1.00 13.48           C  
+ATOM   1525  C   PRO B  63      26.293   1.795  22.909  1.00 13.82           C  
+ATOM   1526  O   PRO B  63      26.734   1.853  21.766  1.00 15.11           O  
+ATOM   1527  CB  PRO B  63      28.303   1.391  24.340  1.00 14.26           C  
+ATOM   1528  CG  PRO B  63      29.197   0.154  24.279  1.00 19.67           C  
+ATOM   1529  CD  PRO B  63      28.572  -0.618  23.111  1.00 19.48           C  
+ATOM   1530  N   VAL B  64      25.233   2.488  23.357  1.00 14.77           N  
+ATOM   1531  CA  VAL B  64      24.634   3.508  22.485  1.00 13.40           C  
+ATOM   1532  C   VAL B  64      24.339   4.803  23.230  1.00 15.46           C  
+ATOM   1533  O   VAL B  64      23.944   4.810  24.387  1.00 16.60           O  
+ATOM   1534  CB  VAL B  64      23.501   2.988  21.503  1.00 11.21           C  
+ATOM   1535  CG1 VAL B  64      22.926   1.611  21.779  1.00  3.55           C  
+ATOM   1536  CG2 VAL B  64      22.439   4.014  21.112  1.00  8.00           C  
+ATOM   1537  H   VAL B  64      24.918   2.327  24.293  1.00 15.00           H  
+ATOM   1538  N   GLU B  65      24.606   5.911  22.539  1.00 16.43           N  
+ATOM   1539  CA  GLU B  65      24.175   7.152  23.161  1.00 18.66           C  
+ATOM   1540  C   GLU B  65      22.979   7.838  22.511  1.00 19.98           C  
+ATOM   1541  O   GLU B  65      22.969   8.218  21.351  1.00 20.05           O  
+ATOM   1542  CB  GLU B  65      25.336   8.115  23.378  1.00 21.70           C  
+ATOM   1543  CG  GLU B  65      24.919   9.208  24.341  1.00 29.65           C  
+ATOM   1544  CD  GLU B  65      26.083  10.070  24.736  1.00 36.74           C  
+ATOM   1545  OE1 GLU B  65      26.320  11.055  24.038  1.00 38.38           O  
+ATOM   1546  OE2 GLU B  65      26.723   9.772  25.754  1.00 42.36           O  
+ATOM   1547  H   GLU B  65      25.013   5.841  21.629  1.00 15.00           H  
+ATOM   1548  N   ILE B  66      21.940   7.962  23.333  1.00 18.67           N  
+ATOM   1549  CA  ILE B  66      20.655   8.450  22.838  1.00 21.20           C  
+ATOM   1550  C   ILE B  66      20.204   9.728  23.515  1.00 22.01           C  
+ATOM   1551  O   ILE B  66      20.030   9.800  24.731  1.00 17.93           O  
+ATOM   1552  CB  ILE B  66      19.633   7.322  22.954  1.00 29.17           C  
+ATOM   1553  CG1 ILE B  66      18.184   7.765  22.953  1.00 29.67           C  
+ATOM   1554  CG2 ILE B  66      19.883   6.414  24.176  1.00 36.07           C  
+ATOM   1555  CD1 ILE B  66      17.378   6.470  22.919  1.00 37.39           C  
+ATOM   1556  H   ILE B  66      22.084   7.662  24.277  1.00 15.00           H  
+ATOM   1557  N   CYS B  67      20.130  10.773  22.653  1.00 21.67           N  
+ATOM   1558  CA  CYS B  67      19.868  12.129  23.183  1.00 24.86           C  
+ATOM   1559  C   CYS B  67      20.683  12.628  24.398  1.00 27.18           C  
+ATOM   1560  O   CYS B  67      20.158  13.217  25.331  1.00 32.07           O  
+ATOM   1561  CB  CYS B  67      18.379  12.323  23.536  1.00 26.01           C  
+ATOM   1562  SG  CYS B  67      17.441  13.262  22.312  1.00 31.34           S  
+ATOM   1563  H   CYS B  67      20.189  10.569  21.672  1.00 15.00           H  
+ATOM   1564  N   GLY B  68      21.999  12.356  24.407  1.00 25.32           N  
+ATOM   1565  CA  GLY B  68      22.716  12.679  25.663  1.00 19.59           C  
+ATOM   1566  C   GLY B  68      22.794  11.604  26.757  1.00 19.67           C  
+ATOM   1567  O   GLY B  68      23.457  11.726  27.772  1.00 20.47           O  
+ATOM   1568  H   GLY B  68      22.406  11.891  23.626  1.00 15.00           H  
+ATOM   1569  N   HIS B  69      22.110  10.491  26.512  1.00 19.22           N  
+ATOM   1570  CA  HIS B  69      22.143   9.499  27.575  1.00 21.19           C  
+ATOM   1571  C   HIS B  69      22.852   8.196  27.168  1.00 23.33           C  
+ATOM   1572  O   HIS B  69      22.624   7.632  26.113  1.00 25.34           O  
+ATOM   1573  CB  HIS B  69      20.703   9.191  28.092  1.00 25.56           C  
+ATOM   1574  CG  HIS B  69      19.843  10.386  28.515  1.00 28.62           C  
+ATOM   1575  ND1 HIS B  69      19.325  10.554  29.754  1.00 28.41           N  
+ATOM   1576  CD2 HIS B  69      19.453  11.490  27.750  1.00 30.83           C  
+ATOM   1577  CE1 HIS B  69      18.641  11.738  29.777  1.00 30.39           C  
+ATOM   1578  NE2 HIS B  69      18.726  12.315  28.538  1.00 33.59           N  
+ATOM   1579  H   HIS B  69      21.463  10.446  25.757  1.00 15.00           H  
+ATOM   1580  HD1 HIS B  69      19.357   9.932  30.504  1.00 15.00           H  
+ATOM   1581  N   LYS B  70      23.683   7.692  28.070  1.00 26.10           N  
+ATOM   1582  CA  LYS B  70      24.147   6.296  27.941  1.00 26.44           C  
+ATOM   1583  C   LYS B  70      23.153   5.138  28.154  1.00 24.20           C  
+ATOM   1584  O   LYS B  70      22.630   4.904  29.238  1.00 22.46           O  
+ATOM   1585  CB  LYS B  70      25.305   5.947  28.897  1.00 32.97           C  
+ATOM   1586  CG  LYS B  70      25.920   7.049  29.766  1.00 45.39           C  
+ATOM   1587  CD  LYS B  70      27.070   7.863  29.144  1.00 55.83           C  
+ATOM   1588  CE  LYS B  70      27.628   8.851  30.192  1.00 61.60           C  
+ATOM   1589  NZ  LYS B  70      29.049   9.144  29.936  1.00 66.82           N  
+ATOM   1590  H   LYS B  70      23.780   8.222  28.908  1.00 15.00           H  
+ATOM   1591  HZ1 LYS B  70      29.401   8.506  29.193  1.00 15.00           H  
+ATOM   1592  HZ2 LYS B  70      29.168  10.130  29.630  1.00 15.00           H  
+ATOM   1593  HZ3 LYS B  70      29.597   8.979  30.806  1.00 15.00           H  
+ATOM   1594  N   ALA B  71      23.009   4.349  27.090  1.00 21.63           N  
+ATOM   1595  CA  ALA B  71      22.576   2.978  27.368  1.00 18.01           C  
+ATOM   1596  C   ALA B  71      23.596   1.930  26.894  1.00 16.20           C  
+ATOM   1597  O   ALA B  71      24.524   2.199  26.131  1.00 17.84           O  
+ATOM   1598  CB  ALA B  71      21.223   2.724  26.702  1.00 15.87           C  
+ATOM   1599  H   ALA B  71      23.336   4.643  26.191  1.00 15.00           H  
+ATOM   1600  N   ILE B  72      23.382   0.708  27.363  1.00 13.59           N  
+ATOM   1601  CA  ILE B  72      24.104  -0.478  26.873  1.00 15.46           C  
+ATOM   1602  C   ILE B  72      23.229  -1.722  26.797  1.00 13.71           C  
+ATOM   1603  O   ILE B  72      22.621  -2.213  27.750  1.00 16.33           O  
+ATOM   1604  CB  ILE B  72      25.348  -0.855  27.715  1.00 20.10           C  
+ATOM   1605  CG1 ILE B  72      26.167   0.377  28.088  1.00 26.26           C  
+ATOM   1606  CG2 ILE B  72      26.252  -1.857  26.968  1.00 20.07           C  
+ATOM   1607  CD1 ILE B  72      27.266   0.065  29.097  1.00 32.25           C  
+ATOM   1608  H   ILE B  72      22.708   0.658  28.101  1.00 15.00           H  
+ATOM   1609  N   GLY B  73      23.201  -2.239  25.596  1.00 11.67           N  
+ATOM   1610  CA  GLY B  73      22.655  -3.574  25.482  1.00  8.87           C  
+ATOM   1611  C   GLY B  73      22.522  -4.085  24.067  1.00  6.58           C  
+ATOM   1612  O   GLY B  73      23.303  -3.787  23.177  1.00  5.20           O  
+ATOM   1613  H   GLY B  73      23.670  -1.766  24.857  1.00 15.00           H  
+ATOM   1614  N   THR B  74      21.478  -4.898  23.926  1.00  6.84           N  
+ATOM   1615  CA  THR B  74      21.186  -5.594  22.663  1.00 11.08           C  
+ATOM   1616  C   THR B  74      20.493  -4.851  21.500  1.00 14.36           C  
+ATOM   1617  O   THR B  74      19.344  -4.398  21.562  1.00 14.96           O  
+ATOM   1618  CB  THR B  74      20.471  -6.889  23.036  1.00  8.01           C  
+ATOM   1619  OG1 THR B  74      21.331  -7.561  23.970  1.00  8.78           O  
+ATOM   1620  CG2 THR B  74      20.123  -7.812  21.873  1.00  3.87           C  
+ATOM   1621  H   THR B  74      20.903  -5.031  24.731  1.00 15.00           H  
+ATOM   1622  HG1 THR B  74      22.051  -7.890  23.448  1.00 15.00           H  
+ATOM   1623  N   VAL B  75      21.280  -4.770  20.393  1.00 14.46           N  
+ATOM   1624  CA  VAL B  75      20.635  -4.294  19.154  1.00 10.05           C  
+ATOM   1625  C   VAL B  75      20.396  -5.411  18.134  1.00 11.79           C  
+ATOM   1626  O   VAL B  75      21.175  -6.357  18.057  1.00 16.56           O  
+ATOM   1627  CB  VAL B  75      21.386  -3.109  18.544  1.00  5.97           C  
+ATOM   1628  CG1 VAL B  75      21.650  -2.004  19.576  1.00  2.00           C  
+ATOM   1629  CG2 VAL B  75      22.664  -3.549  17.855  1.00  7.87           C  
+ATOM   1630  H   VAL B  75      22.195  -5.175  20.425  1.00 15.00           H  
+ATOM   1631  N   LEU B  76      19.274  -5.301  17.401  1.00  6.91           N  
+ATOM   1632  CA  LEU B  76      19.017  -6.238  16.306  1.00  3.96           C  
+ATOM   1633  C   LEU B  76      19.276  -5.547  14.995  1.00  5.63           C  
+ATOM   1634  O   LEU B  76      18.674  -4.505  14.789  1.00  6.81           O  
+ATOM   1635  CB  LEU B  76      17.553  -6.658  16.291  1.00  5.49           C  
+ATOM   1636  CG  LEU B  76      17.041  -7.743  17.238  1.00  6.70           C  
+ATOM   1637  CD1 LEU B  76      17.919  -8.081  18.439  1.00  9.14           C  
+ATOM   1638  CD2 LEU B  76      15.677  -7.341  17.731  1.00  3.57           C  
+ATOM   1639  H   LEU B  76      18.652  -4.536  17.575  1.00 15.00           H  
+ATOM   1640  N   VAL B  77      20.185  -6.095  14.140  1.00  9.13           N  
+ATOM   1641  CA  VAL B  77      20.380  -5.444  12.823  1.00  5.95           C  
+ATOM   1642  C   VAL B  77      19.859  -6.220  11.609  1.00  8.66           C  
+ATOM   1643  O   VAL B  77      19.810  -7.436  11.611  1.00 12.59           O  
+ATOM   1644  CB  VAL B  77      21.782  -4.796  12.651  1.00  7.05           C  
+ATOM   1645  CG1 VAL B  77      22.481  -4.562  14.004  1.00  6.71           C  
+ATOM   1646  CG2 VAL B  77      22.699  -5.406  11.601  1.00  4.38           C  
+ATOM   1647  H   VAL B  77      20.697  -6.896  14.446  1.00 15.00           H  
+ATOM   1648  N   GLY B  78      19.381  -5.499  10.595  1.00  8.15           N  
+ATOM   1649  CA  GLY B  78      18.603  -6.169   9.534  1.00  3.81           C  
+ATOM   1650  C   GLY B  78      17.921  -5.111   8.659  1.00  5.65           C  
+ATOM   1651  O   GLY B  78      18.077  -3.923   8.917  1.00  5.08           O  
+ATOM   1652  H   GLY B  78      19.401  -4.503  10.690  1.00 15.00           H  
+ATOM   1653  N   PRO B  79      17.158  -5.518   7.614  1.00  5.18           N  
+ATOM   1654  CA  PRO B  79      16.657  -4.546   6.644  1.00  2.92           C  
+ATOM   1655  C   PRO B  79      15.390  -3.757   7.007  1.00  9.24           C  
+ATOM   1656  O   PRO B  79      14.341  -3.835   6.391  1.00 14.52           O  
+ATOM   1657  CB  PRO B  79      16.548  -5.391   5.396  1.00  2.02           C  
+ATOM   1658  CG  PRO B  79      16.054  -6.736   5.949  1.00  2.52           C  
+ATOM   1659  CD  PRO B  79      16.794  -6.881   7.274  1.00  4.34           C  
+ATOM   1660  N   THR B  80      15.532  -2.889   8.004  1.00 10.43           N  
+ATOM   1661  CA  THR B  80      14.414  -1.968   8.250  1.00 10.86           C  
+ATOM   1662  C   THR B  80      14.497  -0.600   7.557  1.00 13.07           C  
+ATOM   1663  O   THR B  80      15.558   0.016   7.484  1.00 19.01           O  
+ATOM   1664  CB  THR B  80      14.277  -1.755   9.751  1.00  9.00           C  
+ATOM   1665  OG1 THR B  80      13.272  -0.766  10.037  1.00 10.99           O  
+ATOM   1666  CG2 THR B  80      15.638  -1.318  10.308  1.00 12.20           C  
+ATOM   1667  H   THR B  80      16.405  -2.887   8.491  1.00 15.00           H  
+ATOM   1668  HG1 THR B  80      13.456  -0.448  10.925  1.00 15.00           H  
+ATOM   1669  N   PRO B  81      13.357  -0.063   7.046  1.00 12.42           N  
+ATOM   1670  CA  PRO B  81      13.412   1.341   6.572  1.00 13.21           C  
+ATOM   1671  C   PRO B  81      13.581   2.406   7.662  1.00 12.96           C  
+ATOM   1672  O   PRO B  81      13.811   3.579   7.400  1.00 11.59           O  
+ATOM   1673  CB  PRO B  81      12.105   1.495   5.796  1.00 11.64           C  
+ATOM   1674  CG  PRO B  81      11.143   0.471   6.400  1.00  8.50           C  
+ATOM   1675  CD  PRO B  81      12.053  -0.684   6.808  1.00 11.98           C  
+ATOM   1676  N   VAL B  82      13.446   1.928   8.912  1.00 13.68           N  
+ATOM   1677  CA  VAL B  82      13.561   2.838  10.064  1.00 13.36           C  
+ATOM   1678  C   VAL B  82      14.236   2.271  11.334  1.00 13.68           C  
+ATOM   1679  O   VAL B  82      14.088   1.127  11.760  1.00 16.22           O  
+ATOM   1680  CB  VAL B  82      12.166   3.484  10.323  1.00 14.41           C  
+ATOM   1681  CG1 VAL B  82      11.063   2.448  10.552  1.00 15.43           C  
+ATOM   1682  CG2 VAL B  82      12.195   4.590  11.382  1.00 11.95           C  
+ATOM   1683  H   VAL B  82      13.191   0.971   9.049  1.00 15.00           H  
+ATOM   1684  N   ASN B  83      15.025   3.157  11.932  1.00 12.01           N  
+ATOM   1685  CA  ASN B  83      15.666   2.791  13.194  1.00 10.29           C  
+ATOM   1686  C   ASN B  83      14.749   2.975  14.382  1.00 10.32           C  
+ATOM   1687  O   ASN B  83      14.326   4.076  14.683  1.00 10.57           O  
+ATOM   1688  CB  ASN B  83      16.893   3.665  13.454  1.00 12.27           C  
+ATOM   1689  CG  ASN B  83      18.006   3.484  12.423  1.00 15.73           C  
+ATOM   1690  OD1 ASN B  83      18.331   2.413  11.945  1.00 15.61           O  
+ATOM   1691  ND2 ASN B  83      18.625   4.608  12.090  1.00 14.21           N  
+ATOM   1692  H   ASN B  83      15.112   4.055  11.508  1.00 15.00           H  
+ATOM   1693 HD21 ASN B  83      19.364   4.496  11.434  1.00 15.00           H  
+ATOM   1694 HD22 ASN B  83      18.324   5.482  12.478  1.00 15.00           H  
+ATOM   1695  N   ILE B  84      14.477   1.868  15.060  1.00  9.64           N  
+ATOM   1696  CA  ILE B  84      13.566   1.901  16.204  1.00  6.41           C  
+ATOM   1697  C   ILE B  84      14.247   1.541  17.523  1.00  4.30           C  
+ATOM   1698  O   ILE B  84      14.832   0.478  17.661  1.00  2.00           O  
+ATOM   1699  CB  ILE B  84      12.385   0.935  15.879  1.00 10.02           C  
+ATOM   1700  CG1 ILE B  84      11.366   1.514  14.928  1.00  8.83           C  
+ATOM   1701  CG2 ILE B  84      11.566   0.418  17.051  1.00 13.45           C  
+ATOM   1702  CD1 ILE B  84      10.834   0.320  14.179  1.00 13.89           C  
+ATOM   1703  H   ILE B  84      14.881   1.013  14.728  1.00 15.00           H  
+ATOM   1704  N   ILE B  85      14.100   2.481  18.481  1.00  2.41           N  
+ATOM   1705  CA  ILE B  85      14.438   2.258  19.883  1.00  2.00           C  
+ATOM   1706  C   ILE B  85      13.254   1.658  20.664  1.00  4.79           C  
+ATOM   1707  O   ILE B  85      12.239   2.291  20.911  1.00  7.52           O  
+ATOM   1708  CB  ILE B  85      14.902   3.586  20.555  1.00  2.00           C  
+ATOM   1709  CG1 ILE B  85      16.010   4.266  19.743  1.00  5.76           C  
+ATOM   1710  CG2 ILE B  85      15.426   3.416  22.009  1.00  2.00           C  
+ATOM   1711  CD1 ILE B  85      17.379   3.572  19.680  1.00  2.00           C  
+ATOM   1712  H   ILE B  85      13.583   3.301  18.224  1.00 15.00           H  
+ATOM   1713  N   GLY B  86      13.433   0.396  21.043  1.00  5.77           N  
+ATOM   1714  CA  GLY B  86      12.423  -0.340  21.815  1.00  2.16           C  
+ATOM   1715  C   GLY B  86      12.550  -0.181  23.328  1.00  4.53           C  
+ATOM   1716  O   GLY B  86      13.503   0.392  23.860  1.00  6.76           O  
+ATOM   1717  H   GLY B  86      14.339   0.022  20.849  1.00 15.00           H  
+ATOM   1718  N   ARG B  87      11.557  -0.749  24.017  1.00  3.38           N  
+ATOM   1719  CA  ARG B  87      11.510  -0.755  25.479  1.00  2.44           C  
+ATOM   1720  C   ARG B  87      12.725  -1.248  26.266  1.00  5.65           C  
+ATOM   1721  O   ARG B  87      12.956  -0.806  27.381  1.00 13.25           O  
+ATOM   1722  CB  ARG B  87      10.290  -1.528  25.906  1.00  7.47           C  
+ATOM   1723  CG  ARG B  87       8.917  -0.959  25.491  1.00  8.87           C  
+ATOM   1724  CD  ARG B  87       7.801  -2.039  25.487  1.00  7.94           C  
+ATOM   1725  NE  ARG B  87       7.774  -2.654  26.794  1.00  5.94           N  
+ATOM   1726  CZ  ARG B  87       8.189  -3.922  26.991  1.00  6.37           C  
+ATOM   1727  NH1 ARG B  87       8.179  -4.849  26.041  1.00  2.00           N  
+ATOM   1728  NH2 ARG B  87       8.637  -4.237  28.197  1.00 10.76           N  
+ATOM   1729  H   ARG B  87      10.767  -1.026  23.480  1.00 15.00           H  
+ATOM   1730  HE  ARG B  87       7.682  -2.071  27.601  1.00 15.00           H  
+ATOM   1731 HH11 ARG B  87       7.853  -4.627  25.123  1.00 15.00           H  
+ATOM   1732 HH12 ARG B  87       8.503  -5.772  26.246  1.00 15.00           H  
+ATOM   1733 HH21 ARG B  87       8.653  -3.541  28.915  1.00 15.00           H  
+ATOM   1734 HH22 ARG B  87       8.959  -5.165  28.391  1.00 15.00           H  
+ATOM   1735  N   ASN B  88      13.552  -2.137  25.667  1.00  4.58           N  
+ATOM   1736  CA  ASN B  88      14.830  -2.535  26.304  1.00  4.31           C  
+ATOM   1737  C   ASN B  88      15.915  -1.471  26.592  1.00  6.99           C  
+ATOM   1738  O   ASN B  88      16.718  -1.548  27.513  1.00 10.50           O  
+ATOM   1739  CB  ASN B  88      15.458  -3.730  25.561  1.00  2.00           C  
+ATOM   1740  CG  ASN B  88      16.103  -3.340  24.263  1.00  4.25           C  
+ATOM   1741  OD1 ASN B  88      15.559  -2.581  23.473  1.00  6.48           O  
+ATOM   1742  ND2 ASN B  88      17.308  -3.865  24.045  1.00  2.00           N  
+ATOM   1743  H   ASN B  88      13.264  -2.501  24.783  1.00 15.00           H  
+ATOM   1744 HD21 ASN B  88      17.747  -3.648  23.174  1.00 15.00           H  
+ATOM   1745 HD22 ASN B  88      17.759  -4.444  24.722  1.00 15.00           H  
+ATOM   1746  N   LEU B  89      15.903  -0.476  25.702  1.00  6.35           N  
+ATOM   1747  CA  LEU B  89      16.787   0.686  25.809  1.00  2.00           C  
+ATOM   1748  C   LEU B  89      16.077   1.846  26.476  1.00  2.18           C  
+ATOM   1749  O   LEU B  89      16.600   2.478  27.382  1.00  4.96           O  
+ATOM   1750  CB  LEU B  89      17.326   1.021  24.395  1.00  3.14           C  
+ATOM   1751  CG  LEU B  89      18.799   0.609  24.116  1.00  4.86           C  
+ATOM   1752  CD1 LEU B  89      19.161  -0.777  24.667  1.00  8.03           C  
+ATOM   1753  CD2 LEU B  89      19.205   0.739  22.651  1.00  2.06           C  
+ATOM   1754  H   LEU B  89      15.259  -0.599  24.942  1.00 15.00           H  
+ATOM   1755  N   LEU B  90      14.800   2.061  26.082  1.00  6.66           N  
+ATOM   1756  CA  LEU B  90      13.932   3.133  26.689  1.00  6.20           C  
+ATOM   1757  C   LEU B  90      13.854   3.200  28.214  1.00  4.35           C  
+ATOM   1758  O   LEU B  90      13.775   4.235  28.869  1.00  5.39           O  
+ATOM   1759  CB  LEU B  90      12.465   3.015  26.184  1.00  8.53           C  
+ATOM   1760  CG  LEU B  90      11.936   3.857  24.981  1.00  5.53           C  
+ATOM   1761  CD1 LEU B  90      13.007   4.601  24.193  1.00  2.00           C  
+ATOM   1762  CD2 LEU B  90      10.944   3.065  24.112  1.00  3.50           C  
+ATOM   1763  H   LEU B  90      14.483   1.528  25.293  1.00 15.00           H  
+ATOM   1764  N   THR B  91      13.883   2.005  28.787  1.00  5.72           N  
+ATOM   1765  CA  THR B  91      13.936   2.005  30.248  1.00  8.62           C  
+ATOM   1766  C   THR B  91      15.238   2.497  30.906  1.00 12.11           C  
+ATOM   1767  O   THR B  91      15.268   3.135  31.946  1.00 12.10           O  
+ATOM   1768  CB  THR B  91      13.563   0.625  30.757  1.00  8.36           C  
+ATOM   1769  OG1 THR B  91      14.488  -0.364  30.335  1.00  9.15           O  
+ATOM   1770  CG2 THR B  91      12.176   0.247  30.265  1.00  2.92           C  
+ATOM   1771  H   THR B  91      13.883   1.154  28.259  1.00 15.00           H  
+ATOM   1772  HG1 THR B  91      13.997  -1.180  30.314  1.00 15.00           H  
+ATOM   1773  N   GLN B  92      16.343   2.259  30.192  1.00 13.30           N  
+ATOM   1774  CA  GLN B  92      17.639   2.763  30.654  1.00 13.01           C  
+ATOM   1775  C   GLN B  92      17.807   4.289  30.707  1.00 16.58           C  
+ATOM   1776  O   GLN B  92      18.555   4.840  31.504  1.00 21.33           O  
+ATOM   1777  CB  GLN B  92      18.749   2.149  29.811  1.00 11.12           C  
+ATOM   1778  CG  GLN B  92      18.915   0.652  30.094  1.00  7.58           C  
+ATOM   1779  CD  GLN B  92      20.064   0.116  29.278  1.00  7.51           C  
+ATOM   1780  OE1 GLN B  92      21.087   0.737  29.085  1.00  9.84           O  
+ATOM   1781  NE2 GLN B  92      19.884  -1.074  28.761  1.00  6.92           N  
+ATOM   1782  H   GLN B  92      16.253   1.748  29.339  1.00 15.00           H  
+ATOM   1783 HE21 GLN B  92      20.713  -1.454  28.349  1.00 15.00           H  
+ATOM   1784 HE22 GLN B  92      18.987  -1.510  28.793  1.00 15.00           H  
+ATOM   1785  N   ILE B  93      17.045   4.968  29.837  1.00 12.87           N  
+ATOM   1786  CA  ILE B  93      17.188   6.422  29.880  1.00 11.98           C  
+ATOM   1787  C   ILE B  93      16.200   7.226  30.748  1.00 15.56           C  
+ATOM   1788  O   ILE B  93      16.194   8.452  30.763  1.00 18.42           O  
+ATOM   1789  CB  ILE B  93      17.265   6.997  28.459  1.00 13.13           C  
+ATOM   1790  CG1 ILE B  93      15.894   6.880  27.787  1.00  8.28           C  
+ATOM   1791  CG2 ILE B  93      18.397   6.268  27.707  1.00 11.44           C  
+ATOM   1792  CD1 ILE B  93      15.838   7.301  26.320  1.00  2.00           C  
+ATOM   1793  H   ILE B  93      16.524   4.453  29.159  1.00 15.00           H  
+ATOM   1794  N   GLY B  94      15.333   6.473  31.472  1.00 18.70           N  
+ATOM   1795  CA  GLY B  94      14.292   7.114  32.314  1.00 15.92           C  
+ATOM   1796  C   GLY B  94      12.929   7.432  31.657  1.00 20.12           C  
+ATOM   1797  O   GLY B  94      12.145   8.270  32.096  1.00 21.88           O  
+ATOM   1798  H   GLY B  94      15.472   5.483  31.470  1.00 15.00           H  
+ATOM   1799  N   CYS B  95      12.677   6.696  30.551  1.00 17.65           N  
+ATOM   1800  CA  CYS B  95      11.518   7.078  29.755  1.00 13.90           C  
+ATOM   1801  C   CYS B  95      10.172   6.552  30.232  1.00 15.16           C  
+ATOM   1802  O   CYS B  95       9.972   5.378  30.537  1.00 15.03           O  
+ATOM   1803  CB  CYS B  95      11.751   6.682  28.326  1.00 17.96           C  
+ATOM   1804  SG  CYS B  95      10.719   7.651  27.244  1.00 24.85           S  
+ATOM   1805  H   CYS B  95      13.302   5.956  30.306  1.00 15.00           H  
+ATOM   1806  N   THR B  96       9.255   7.512  30.304  1.00 14.17           N  
+ATOM   1807  CA  THR B  96       7.892   7.277  30.822  1.00 10.50           C  
+ATOM   1808  C   THR B  96       6.703   7.772  29.924  1.00 10.86           C  
+ATOM   1809  O   THR B  96       6.776   8.715  29.137  1.00 10.68           O  
+ATOM   1810  CB  THR B  96       7.876   7.836  32.244  1.00  7.42           C  
+ATOM   1811  OG1 THR B  96       7.122   7.049  33.131  1.00 18.33           O  
+ATOM   1812  CG2 THR B  96       7.423   9.268  32.346  1.00  7.05           C  
+ATOM   1813  H   THR B  96       9.595   8.433  30.102  1.00 15.00           H  
+ATOM   1814  HG1 THR B  96       7.076   7.573  33.926  1.00 15.00           H  
+ATOM   1815  N   LEU B  97       5.572   7.068  30.017  1.00 12.50           N  
+ATOM   1816  CA  LEU B  97       4.381   7.555  29.292  1.00  9.08           C  
+ATOM   1817  C   LEU B  97       3.341   8.244  30.248  1.00 10.28           C  
+ATOM   1818  O   LEU B  97       2.995   7.752  31.323  1.00  4.98           O  
+ATOM   1819  CB  LEU B  97       3.930   6.335  28.456  1.00  6.81           C  
+ATOM   1820  CG  LEU B  97       2.975   6.301  27.249  1.00  2.00           C  
+ATOM   1821  CD1 LEU B  97       3.278   7.121  25.993  1.00  2.00           C  
+ATOM   1822  CD2 LEU B  97       3.030   4.874  26.782  1.00  2.00           C  
+ATOM   1823  H   LEU B  97       5.557   6.271  30.624  1.00 15.00           H  
+ATOM   1824  N   ASN B  98       2.906   9.456  29.840  1.00 11.81           N  
+ATOM   1825  CA  ASN B  98       2.027  10.258  30.712  1.00 14.60           C  
+ATOM   1826  C   ASN B  98       0.815  10.898  30.041  1.00 17.08           C  
+ATOM   1827  O   ASN B  98       0.770  11.025  28.820  1.00 16.80           O  
+ATOM   1828  CB  ASN B  98       2.741  11.428  31.309  1.00 15.57           C  
+ATOM   1829  CG  ASN B  98       3.799  10.997  32.279  1.00 18.53           C  
+ATOM   1830  OD1 ASN B  98       4.988  11.013  32.015  1.00 14.88           O  
+ATOM   1831  ND2 ASN B  98       3.330  10.741  33.486  1.00 17.86           N  
+ATOM   1832  H   ASN B  98       3.227   9.802  28.954  1.00 15.00           H  
+ATOM   1833 HD21 ASN B  98       4.036  10.609  34.175  1.00 15.00           H  
+ATOM   1834 HD22 ASN B  98       2.344  10.686  33.628  1.00 15.00           H  
+ATOM   1835  N   PHE B  99      -0.104  11.294  30.941  1.00 20.23           N  
+ATOM   1836  CA  PHE B  99      -1.522  10.899  31.041  1.00 20.55           C  
+ATOM   1837  C   PHE B  99      -2.234  11.277  32.355  1.00 15.56           C  
+ATOM   1838  O   PHE B  99      -3.448  11.150  32.489  0.00 16.69           O  
+ATOM   1839  CB  PHE B  99      -2.373  11.019  29.759  1.00 22.25           C  
+ATOM   1840  CG  PHE B  99      -2.820   9.586  29.541  1.00 25.51           C  
+ATOM   1841  CD1 PHE B  99      -1.892   8.647  29.026  1.00 25.13           C  
+ATOM   1842  CD2 PHE B  99      -4.113   9.170  29.940  1.00 28.47           C  
+ATOM   1843  CE1 PHE B  99      -2.222   7.274  28.976  1.00 21.04           C  
+ATOM   1844  CE2 PHE B  99      -4.446   7.799  29.894  1.00 25.86           C  
+ATOM   1845  CZ  PHE B  99      -3.488   6.863  29.441  1.00 24.17           C  
+ATOM   1846  OXT PHE B  99      -1.554  11.525  33.354  0.00 16.69           O  
+ATOM   1847  H   PHE B  99       0.193  11.604  31.840  1.00 15.00           H  
+TER    1848      PHE B  99                                                      
+HETATM 1849  C1  ARQ A 401       1.474   1.321  11.354  1.00 10.36           C  
+HETATM 1850  C2  ARQ A 401       0.562   0.252  12.036  1.00 10.59           C  
+HETATM 1851  C3  ARQ A 401       0.675   2.633  11.410  1.00  7.58           C  
+HETATM 1852  C4  ARQ A 401       1.852   1.006   9.891  1.00  4.50           C  
+HETATM 1853  O4  ARQ A 401       2.664   1.554  12.108  1.00 13.55           O  
+HETATM 1854  C30 ARQ A 401       3.511   0.571  12.400  1.00 11.18           C  
+HETATM 1855  O3  ARQ A 401       3.399  -0.533  11.970  1.00  9.15           O  
+HETATM 1856  N1  ARQ A 401       4.497   0.994  13.193  1.00 11.89           N  
+HETATM 1857  C5  ARQ A 401       5.716   0.269  13.558  1.00 14.02           C  
+HETATM 1858  C6  ARQ A 401       6.953   1.163  13.346  1.00  9.73           C  
+HETATM 1859  C7  ARQ A 401       6.975   1.824  11.998  1.00  9.34           C  
+HETATM 1860  C8  ARQ A 401       6.815   1.051  10.826  1.00  8.95           C  
+HETATM 1861  C9  ARQ A 401       6.791   1.701   9.574  1.00  6.26           C  
+HETATM 1862  C10 ARQ A 401       6.927   3.110   9.519  1.00  5.40           C  
+HETATM 1863  C11 ARQ A 401       7.114   3.232  11.941  1.00  8.18           C  
+HETATM 1864  C12 ARQ A 401       7.085   3.888  10.692  1.00  5.52           C  
+HETATM 1865  C13 ARQ A 401       5.642  -0.319  14.998  1.00 12.77           C  
+HETATM 1866  O1  ARQ A 401       5.248   0.651  15.980  1.00  8.69           O  
+HETATM 1867  C14 ARQ A 401       4.669  -1.525  15.008  1.00 14.15           C  
+HETATM 1868  N2  ARQ A 401       4.998  -2.669  15.910  1.00 16.35           N  
+HETATM 1869  C22 ARQ A 401       5.441  -2.219  17.249  1.00 15.50           C  
+HETATM 1870  C15 ARQ A 401       3.718  -3.441  16.024  1.00 12.33           C  
+HETATM 1871  C16 ARQ A 401       3.724  -4.695  16.883  1.00  6.95           C  
+HETATM 1872  C17 ARQ A 401       4.055  -5.940  16.308  1.00  9.51           C  
+HETATM 1873  C18 ARQ A 401       4.162  -7.106  17.109  1.00  9.70           C  
+HETATM 1874  C19 ARQ A 401       3.957  -7.006  18.505  1.00  3.77           C  
+HETATM 1875  C20 ARQ A 401       3.386  -4.632  18.248  1.00  8.21           C  
+HETATM 1876  C21 ARQ A 401       3.502  -5.791  19.063  1.00  7.45           C  
+HETATM 1877  N3  ARQ A 401       6.121  -3.333  15.291  1.00 13.41           N  
+HETATM 1878  C23 ARQ A 401       6.067  -4.033  14.140  1.00 20.01           C  
+HETATM 1879  O2  ARQ A 401       5.015  -4.224  13.523  1.00 22.49           O  
+HETATM 1880  C27 ARQ A 401       7.360  -4.579  13.674  1.00 23.08           C  
+HETATM 1881  C26 ARQ A 401       7.343  -5.490  12.582  1.00 23.69           C  
+HETATM 1882  C25 ARQ A 401       8.521  -6.101  12.123  1.00 18.68           C  
+HETATM 1883  C24 ARQ A 401       9.714  -5.796  12.796  1.00 19.95           C  
+HETATM 1884  C28 ARQ A 401       8.593  -4.222  14.279  1.00 25.64           C  
+HETATM 1885  C29 ARQ A 401       9.781  -4.839  13.838  1.00 23.32           C  
+HETATM 1886  HN1 ARQ A 401       4.325   1.941  13.433  0.00  0.00           H  
+HETATM 1887  H5  ARQ A 401       5.812  -0.555  12.861  0.00  0.00           H  
+HETATM 1888  H13 ARQ A 401       6.691  -0.707  15.134  0.00  0.00           H  
+HETATM 1889  HO1 ARQ A 401       4.272   0.697  16.063  0.00  0.00           H  
+HETATM 1890  HN3 ARQ A 401       7.032  -3.144  15.636  0.00  0.00           H  
+HETATM 1891  O   HOH A 402       5.120  -2.430  11.475  1.00 17.90           O  
+HETATM 1892  H1  HOH A 402       4.703  -2.628  12.329  0.00 20.00           H  
+HETATM 1893  H2  HOH A 402       4.811  -1.521  11.387  0.00 20.00           H  
+HETATM 1894  O   HOH A 403       8.333  -4.450  17.823  1.00 17.83           O  
+HETATM 1895  H1  HOH A 403       8.259  -3.544  17.504  0.00 20.00           H  
+HETATM 1896  H2  HOH A 403       7.430  -4.770  17.707  0.00 20.00           H  
+HETATM 1897  O   HOH A 405      -1.392  10.401  12.400  1.00 25.70           O  
+HETATM 1898  H1  HOH A 405      -1.110   9.691  12.984  0.00 20.00           H  
+HETATM 1899  H2  HOH A 405      -1.196  11.201  12.890  0.00 20.00           H  
+HETATM 1900  O   HOH A 406      -8.545  10.688  13.725  1.00  4.29           O  
+HETATM 1901  H1  HOH A 406      -8.105  11.169  13.015  0.00 20.00           H  
+HETATM 1902  H2  HOH A 406      -8.992  11.385  14.219  0.00 20.00           H  
+HETATM 1903  O   HOH A 410       7.328   3.159  38.192  1.00 63.38           O  
+HETATM 1904  H1  HOH A 410       7.836   2.868  38.960  0.00 20.00           H  
+HETATM 1905  H2  HOH A 410       7.292   2.360  37.640  0.00 20.00           H  
+HETATM 1906  O   HOH B 407      18.496   0.062   6.092  1.00 58.99           O  
+HETATM 1907  H1  HOH B 407      18.810   0.911   5.772  0.00 20.00           H  
+HETATM 1908  H2  HOH B 407      17.595   0.283   6.369  0.00 20.00           H  
+HETATM 1909  O   HOH B 408      18.639  -4.883  26.553  1.00 13.69           O  
+HETATM 1910  H1  HOH B 408      19.047  -5.595  27.057  0.00 20.00           H  
+HETATM 1911  H2  HOH B 408      18.259  -4.326  27.243  0.00 20.00           H  
+HETATM 1912  O   HOH B 409      10.120   3.111  32.180  1.00 13.85           O  
+HETATM 1913  H1  HOH B 409      10.839   3.269  32.796  0.00 20.00           H  
+HETATM 1914  H2  HOH B 409      10.029   3.959  31.733  0.00 20.00           H  
+CONECT 1849 1850 1851 1852 1853                                                 
+CONECT 1850 1849                                                                
+CONECT 1851 1849                                                                
+CONECT 1852 1849                                                                
+CONECT 1853 1849 1854                                                           
+CONECT 1854 1853 1855 1856                                                      
+CONECT 1855 1854                                                                
+CONECT 1856 1854 1857 1886                                                      
+CONECT 1857 1856 1858 1865 1887                                                 
+CONECT 1858 1857 1859                                                           
+CONECT 1859 1858 1860 1863                                                      
+CONECT 1860 1859 1861                                                           
+CONECT 1861 1860 1862                                                           
+CONECT 1862 1861 1864                                                           
+CONECT 1863 1859 1864                                                           
+CONECT 1864 1862 1863                                                           
+CONECT 1865 1857 1866 1867 1888                                                 
+CONECT 1866 1865 1889                                                           
+CONECT 1867 1865 1868                                                           
+CONECT 1868 1867 1869 1870 1877                                                 
+CONECT 1869 1868                                                                
+CONECT 1870 1868 1871                                                           
+CONECT 1871 1870 1872 1875                                                      
+CONECT 1872 1871 1873                                                           
+CONECT 1873 1872 1874                                                           
+CONECT 1874 1873 1876                                                           
+CONECT 1875 1871 1876                                                           
+CONECT 1876 1874 1875                                                           
+CONECT 1877 1868 1878 1890                                                      
+CONECT 1878 1877 1879 1880                                                      
+CONECT 1879 1878                                                                
+CONECT 1880 1878 1881 1884                                                      
+CONECT 1881 1880 1882                                                           
+CONECT 1882 1881 1883                                                           
+CONECT 1883 1882 1885                                                           
+CONECT 1884 1880 1885                                                           
+CONECT 1885 1883 1884                                                           
+CONECT 1886 1856                                                                
+CONECT 1887 1857                                                                
+CONECT 1888 1865                                                                
+CONECT 1889 1866                                                                
+CONECT 1890 1877                                                                
+MASTER      309    0    1    2   16    0    3    6 1912    2   42   16          
+END                                                                             
diff --git a/moldesign/_tests/test_distributed.py b/moldesign/_tests/test_distributed.py
deleted file mode 100644
index 9bb8b16..0000000
--- a/moldesign/_tests/test_distributed.py
+++ /dev/null
@@ -1,12 +0,0 @@
-import moldesign as mdt
-from moldesign import units as u
-
-
-def test_amber_tleap():
-    mol = mdt.read('../data/nuc.pdb')
-    model = moldesign.methods.models.OpenMMPotential(implicit_solvent='obc',
-                                                     cutoff=8.0*u.angstrom,
-                                                     force_field='ff14SB')
-    mol.set_energy_model(model)
-    result = mol.calculate(wait=True)
-    assert 'potential_energy' in result and 'forces' in result
\ No newline at end of file
diff --git a/moldesign/_tests/test_io.py b/moldesign/_tests/test_io.py
index 0728f75..35ac123 100644
--- a/moldesign/_tests/test_io.py
+++ b/moldesign/_tests/test_io.py
@@ -3,6 +3,7 @@
 import pytest
 
 import moldesign as mdt
+mdt.compute.config.engine_type = 'docker'
 from moldesign import units as u
 
 
@@ -63,9 +64,6 @@ def test_read_bipyridine_from_format(key, request):
     assert len(bondorders) == 2
 
 
-
-
-
 @pytest.fixture
 def dna_pdb():
     return mdt.read('data/ACTG.pdb')
@@ -76,4 +74,9 @@ def dna_mmcif():
 
 @pytest.fixture
 def dna_sequence():
-    return mdt.build_bdna('ACTG')
\ No newline at end of file
+    return mdt.build_bdna('ACTG')
+
+
+@pytest.mark.parametrize('key', 'pdb mmcif sequence'.split())
+def test_read_dna_from_format(key, request):
+    mol = request.getfuncargvalue('dna_'+key)
diff --git a/moldesign/_tests/test_math.py b/moldesign/_tests/test_math.py
index 5e94cf6..d79938e 100644
--- a/moldesign/_tests/test_math.py
+++ b/moldesign/_tests/test_math.py
@@ -4,6 +4,7 @@
 import numpy.testing as npt
 import pytest
 
+import moldesign
 from moldesign import units as u
 
 registered_types = {}
diff --git a/moldesign/_tests/test_openmm.py b/moldesign/_tests/test_openmm.py
deleted file mode 100644
index 0875fc4..0000000
--- a/moldesign/_tests/test_openmm.py
+++ /dev/null
@@ -1,31 +0,0 @@
-import pytest
-
-
-def test_openmm_retains_atom_numbering(fixture_name, request):
-    mol = request.getfuncargvalue(fixture_name)
-    assert mol.num_atoms == mol.energy_model.sim.system.getNumParticles()
-    for iatom, (atom, stkatom) in enumerate(zip(mol.atoms,
-                                                mol.energy_model.sim.topology.atoms())):
-        assert atom.elem == stkatom.element.symbol
-        assert iatom == atom.index == stkatom.index
-
-
-def test_only_hydrogen_bonds_constrained(fixture_name, request):
-    mol = request.getfuncargvalue(fixture_name)
-    sim = mol.energy_model.sim
-    all_hydrogens = set([atom for atom in mol.atoms if atom.atnum == 1])
-    for ibond in xrange(mol.num_atoms):
-        i, j, val = sim.system.getConstraintParameters(ibond)
-        ai = mol.atoms[i]
-        aj = mol.atoms[j]
-        if ai.elem == 'H':  # exactly one of the atoms should be hydrogen
-            assert aj.elem != 'H'
-            h = ai
-        else:
-            assert aj.elem == 'H'
-            h = aj
-        assert h in all_hydrogens
-        all_hydrogens.pop(h)
-    assert len(all_hydrogens) == 0
-
-
diff --git a/moldesign/_tests/test_primary_structure.py b/moldesign/_tests/test_primary_structure.py
new file mode 100644
index 0000000..b02a965
--- /dev/null
+++ b/moldesign/_tests/test_primary_structure.py
@@ -0,0 +1,134 @@
+import pytest
+
+import moldesign as mdt
+from moldesign import units as u
+
+
+registered_types = {}
+
+
+def typedfixture(*types, **kwargs):
+    """This is a decorator that lets us associate fixtures with one or more arbitrary types.
+    We'll later use this type to determine what tests to run on the result"""
+
+    def fixture_wrapper(func):
+        for t in types:
+            registered_types.setdefault(t, []).append(func.__name__)
+        return pytest.fixture(**kwargs)(func)
+
+    return fixture_wrapper
+
+
+@typedfixture('3AID')
+def protease_pdb():
+    return mdt.read('data/3aid.pdb')
+
+
+@typedfixture('3AID', 'protein')
+def protease_cif():
+    return mdt.read('data/3aid.cif')
+
+
+def test_3aid_cif_chains(protease_cif):
+    mol = protease_cif
+    assert len(mol.chains) == 5
+    assert mol.chains['A'].num_residues == mol.chains['B'].num_residues == 99
+
+    assert mol.chains['C'].num_residues == 1
+    assert mol.chains['C'].type == mol.chains['C'].residues[0].type == 'unknown'
+
+    assert mol.chains['D'].type == mol.chains['D'].type == 'water'
+
+
+def test_3aid_cif_separate_waters(protease_cif):
+    mol = protease_cif
+    assert mol.chains['D'].num_residues == 5
+    assert mol.chains['E'].num_residues == 3
+
+
+@pytest.mark.parametrize('objkey', registered_types['3AID'])
+def test_3aid_chain_properties(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+    for chainid in 'AB':
+        c = mol.chains[chainid]
+        assert c.n_terminal == c.residues['PRO1']
+        assert c.c_terminal == c.residues['PHE99']
+        assert c.type == 'protein'
+
+
+@pytest.mark.parametrize('objkey', registered_types['3AID'])
+def test_3aid_atom_selection(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+
+    a1 = mol.chains['A'].residues['GLN2'].atoms['CB']
+    a2 = mol.chains['B'].residues['LYS20'].atoms['O']
+    assert abs(a1.distance(a2) - 27.206*u.angstrom) < 0.001 * u.angstrom
+
+
+@pytest.mark.parametrize('objkey', registered_types['protein'])
+def test_chain_lookup_by_name_and_index(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+
+    for chain in mol.chains:
+        assert mol.chains[chain.index] is chain
+        assert mol.chains[chain.name] is chain
+
+
+@pytest.mark.parametrize('objkey', registered_types['protein'])
+def test_residue_lookup_by_name_and_index(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+
+    for chain in mol.chains:
+        for residue in chain.residues:
+            assert mol.residues[residue.index] is residue
+            assert chain[residue.name] is residue
+
+            assert residue.chain is chain
+
+
+@pytest.mark.parametrize('objkey', registered_types['protein'])
+def test_atom_lookup_by_name_and_index(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+
+    for residue in mol.residues:
+        for atom in residue.atoms:
+            assert residue[atom.name] is atom
+            assert mol.atoms[atom.index] is atom
+
+            assert atom.chain is residue.chain
+            assert atom.residue is residue
+
+
+@pytest.mark.parametrize('objkey', registered_types['protein'])
+def test_chains_iterate_in_order(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+    _iter_index_order_tester(mol.chains)
+
+
+@pytest.mark.parametrize('objkey', registered_types['protein'])
+def test_residues_iterate_in_order(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+    _iter_index_order_tester(mol.residues)
+
+    for chain in mol.chains:
+        _iter_index_order_tester(chain.residues)
+
+
+@pytest.mark.parametrize('objkey', registered_types['protein'])
+def test_atoms_iterate_in_order(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+    _iter_index_order_tester(mol.atoms)
+
+    for chain in mol.chains:
+        _iter_index_order_tester(chain.atoms)
+
+    for residue in mol.residues:
+        _iter_index_order_tester(residue.atoms)
+
+
+def _iter_index_order_tester(iterable):
+    iterator = iter(iterable)
+    lastitem = iterator.next()
+    for item in iterator:
+        assert item.index > lastitem.index
+        lastitem = item
diff --git a/moldesign/_tests/test_tools.py b/moldesign/_tests/test_tools.py
index 9da74f1..b91a49a 100644
--- a/moldesign/_tests/test_tools.py
+++ b/moldesign/_tests/test_tools.py
@@ -1,6 +1,9 @@
+import collections
+
 import pytest
 
 import moldesign as mdt
+from moldesign import units as u
 
 
 registered_types = {}
@@ -29,15 +32,61 @@ def ammonium_charged():
 
 
 @pytest.mark.parametrize('objkey',
-                         [ammonium_nocharge, ammonium_charged])
+                         ['ammonium_nocharge', 'ammonium_charged'])
 def test_ammonium_formal_charge(objkey, request):
     mol = request.getfuncargvalue(objkey)
     mdt.assign_formal_charges(mol)
-    assert mol.charge == 1
+    assert mol.charge == 1 * u.q_e
 
-    for atom in mol:
-        if atom.atnum == 6:
-            assert atom.formal_charge == 1
+    for atom in mol.atoms:
+        if atom.atnum == 7:
+            assert atom.formal_charge == 1 * u.q_e
         else:
             assert atom.atnum == 1
-            assert atom.formal_charge == 0
+            assert atom.formal_charge == 0 * u.q_e
+
+
+@pytest.fixture
+def c2_no_hydrogen_from_smiles():
+    mymol = mdt.from_smiles('[CH0][CH0]')
+    return mymol
+
+
+def test_c2_no_hydrogen_from_smiles(c2_no_hydrogen_from_smiles):
+    mymol = c2_no_hydrogen_from_smiles
+
+    atomcounts = collections.Counter(atom.element for atom in mymol.atoms)
+    assert atomcounts['C'] == 2
+    assert len(atomcounts) == 1
+    assert mymol.num_bonds == 1
+    assert mymol.num_atoms == 2
+    bonds = list(mymol.bonds)
+    assert len(bonds) == 1
+    b = bonds[0]
+    assert b.order == 1
+    assert b.a1.index == 0
+    assert b.a2.index == 1
+
+
+def test_add_hydrogen_to_c2(c2_no_hydrogen_from_smiles):
+    newmol = mdt.add_hydrogen(c2_no_hydrogen_from_smiles)
+    atomcounts = collections.Counter(atom.element for atom in newmol.atoms)
+    assert newmol.num_atoms == 8
+    assert atomcounts['C'] == 2
+    assert atomcounts['H'] == 6
+    assert len(atomcounts) == 2
+    assert newmol.num_bonds == 7
+    for atom, bondgraph in newmol.bond_graph.iteritems():
+        if atom.atnum == 1:
+            assert len(bondgraph) == 1
+            assert bondgraph.keys()[0].elem == 'C'
+            assert bondgraph.values()[0] == 1
+        else:
+            assert atom.atnum == 6
+            assert len(bondgraph) == 4
+            for nbr in bondgraph:
+                assert bondgraph[nbr] == 1
+
+
+
+
diff --git a/moldesign/fileio.py b/moldesign/fileio.py
index e954857..cff0403 100644
--- a/moldesign/fileio.py
+++ b/moldesign/fileio.py
@@ -230,7 +230,8 @@ def read_mmcif(f):
     mol = openbabel_interface.read_stream(f, 'cif')
     f.seek(0)
     assemblies = biopython_interface.get_mmcif_assemblies(f)
-    pdb.warn_assemblies(mol, assemblies)
+    if assemblies:
+        pdb.warn_assemblies(mol, assemblies)
     mol.properties.bioassemblies = assemblies
     return mol
 
diff --git a/moldesign/models/base.py b/moldesign/models/base.py
index b3c79e6..db76630 100644
--- a/moldesign/models/base.py
+++ b/moldesign/models/base.py
@@ -61,9 +61,9 @@ def get_formal_charge(self):
              u.Scalar[charge]: the formal charge used for this model
         """
         if 'charge' in self.params and self.params.charge is not None:
-            return self.params.charge
+            return self.params.charge.value_in(u.q_e)
         elif hasattr(self.mol, 'charge'):
-            return self.mol.charge
+            return self.mol.charge.value_in(u.q_e)
         else:
             return 0
 
diff --git a/moldesign/molecules/chain.py b/moldesign/molecules/chain.py
index d471a52..3570394 100644
--- a/moldesign/molecules/chain.py
+++ b/moldesign/molecules/chain.py
@@ -60,7 +60,8 @@ def type(self):
             unique_types = sum(bool(v) for v in counts.itervalues())
             if unique_types == 1:
                 if self.num_residues == 1:
-                    self._type = data.CHAIN_MONOMER_NAMES[self.residues[0].type]
+                    self._type = data.CHAIN_MONOMER_NAMES.get(self.residues[0].type,
+                                                              self.residues[0].type)
                 else:
                     self._type = self.residues[0].type
 
diff --git a/moldesign/molecules/residue.py b/moldesign/molecules/residue.py
index a74e20b..03c67af 100644
--- a/moldesign/molecules/residue.py
+++ b/moldesign/molecules/residue.py
@@ -16,6 +16,7 @@
 
 from . import Entity, AtomList, toplevel
 
+
 @toplevel
 class Residue(Entity):
     """ A biomolecular residue - most often an amino acid, a nucleic base, or a solvent
@@ -55,6 +56,10 @@ def __init__(self, **kwargs):
         self._template_name = None
         if self.name is None: self.name = self.pdbname + str(self.pdbindex)
 
+    @property
+    def atoms(self):
+        return self
+
     def add(self, atom, key=None):
         """Deals with atom name clashes within a residue - common for small molecules"""
         if atom.residue is not None:

From 8c0ec97512f39de785b6567954a1923f7f232f46 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 17 Aug 2016 11:07:39 -0700
Subject: [PATCH 23/64] Continue expanding test coverage

---
 moldesign/_tests/test_data_structures.py   |   4 +
 moldesign/_tests/test_geometry.py          | 112 +++++++++++++++++++++
 moldesign/_tests/test_io.py                |   2 +
 moldesign/_tests/test_math.py              |   3 +
 moldesign/_tests/test_primary_structure.py |   3 +
 moldesign/_tests/test_qm.py                |  82 +++++++++++++++
 moldesign/_tests/test_tools.py             |   2 +
 moldesign/_tests/test_units.py             |   2 +
 moldesign/molecules/atomcollections.py     |   8 +-
 moldesign/orbitals/wfn.py                  |   5 +
 10 files changed, 219 insertions(+), 4 deletions(-)
 create mode 100644 moldesign/_tests/test_geometry.py
 create mode 100644 moldesign/_tests/test_qm.py

diff --git a/moldesign/_tests/test_data_structures.py b/moldesign/_tests/test_data_structures.py
index 60229ff..15c5849 100644
--- a/moldesign/_tests/test_data_structures.py
+++ b/moldesign/_tests/test_data_structures.py
@@ -1,3 +1,6 @@
+""" Tests Molecule instances and other base classes they depend on
+"""
+
 import pickle
 import random
 
@@ -12,6 +15,7 @@
 
 registered_types = {}
 
+
 def typedfixture(*types, **kwargs):
     """This is a decorator that lets us associate fixtures with one or more arbitrary types.
     We'll later use this type to determine what tests to run on the result"""
diff --git a/moldesign/_tests/test_geometry.py b/moldesign/_tests/test_geometry.py
new file mode 100644
index 0000000..d44b447
--- /dev/null
+++ b/moldesign/_tests/test_geometry.py
@@ -0,0 +1,112 @@
+""" Tests geometry routines
+"""
+import random
+
+import itertools
+import pytest
+import numpy as np
+
+import moldesign as mdt
+from moldesign import units as u
+
+registered_types = {}
+
+# TODO: automated method testing based on its metadata - i.e. test to make sure parameters are
+#       honored, test that it calcultes what it says it does, test that properties have the right
+#       units and array shapes, etc.
+
+
+def typedfixture(*types, **kwargs):
+    """This is a decorator that lets us associate fixtures with one or more arbitrary types.
+    We'll later use this type to determine what tests to run on the result"""
+
+    def fixture_wrapper(func):
+        for t in types:
+            registered_types.setdefault(t, []).append(func.__name__)
+        return pytest.fixture(**kwargs)(func)
+
+    return fixture_wrapper
+
+
+def _make_mol_with_n_hydrogens(n):
+    return mdt.Molecule([mdt.Atom('H') for i in xrange(n)])
+
+
+def _apply_random_offsets(mol, idim):
+    mol.positions[:, idim] += (random.random()-0.5)*100.0*u.angstrom
+
+
+@typedfixture('atomcontainer')
+def three_particle_right_angle():
+    mol = _make_mol_with_n_hydrogens(3)
+    mol.atoms[0].x = 1.0 * u.angstrom
+    mol.atoms[2].y = 1.0 * u.angstrom
+
+    for idim in xrange(3):
+        _apply_random_offsets(mol, idim)
+
+    return mol
+
+
+@typedfixture('atomcontainer')
+def four_particle_45_twist():
+    mol = _make_mol_with_n_hydrogens(4)
+    mol.positions = u.nm*[[0.1, 0.0, -0.5],
+                          [0.0, 0.0, -0.5],
+                          [0.0, 0.0, 0.5],
+                          [0.2, -0.2, 0.5]]
+
+    for idim in xrange(3):
+        _apply_random_offsets(mol, idim)
+
+    return mol
+
+
+def test_dihedral_measure(four_particle_45_twist):
+    mol = four_particle_45_twist
+    np.testing.assert_almost_equal(mdt.dihedral(*mol.atoms).value_in(u.degrees),
+                                   45.0,
+                                   decimal=8)
+
+
+def test_dihedral_sign_convention(four_particle_45_twist):
+    mol = four_particle_45_twist
+    mol.atoms[-1].y += 0.4 * u.nm
+    np.testing.assert_almost_equal(mdt.dihedral(*mol.atoms).value_in(u.degrees),
+                                   315.0,
+                                   decimal=8)
+
+
+def test_angle_measure(three_particle_right_angle):
+    mol = three_particle_right_angle
+    np.testing.assert_almost_equal(mdt.angle(*mol.atoms).value_in(u.degrees),
+                                   90.0,
+                                   decimal=8)
+
+
+def test_distance_array(three_particle_right_angle):
+    mol = three_particle_right_angle
+
+    desired_distance_array = u.angstrom*[[0.0, 1.0, np.sqrt(2)],
+                                         [1.0, 0.0, 1.0],
+                                         [np.sqrt(2), 1.0, 0.0]]
+    distance_array = mol.calc_distance_array()
+
+    np.testing.assert_allclose(distance_array,
+                               desired_distance_array,
+                               atol=1e-8)
+
+
+@pytest.mark.parametrize('objkey', registered_types['atomcontainer'])
+def test_atomic_distance_measures_are_consistent(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+
+    distance_array = mol.calc_distance_array()
+
+    for i, j in itertools.product(xrange(3), xrange(3)):
+        ai, aj = mol.atoms[i], mol.atoms[j]
+        assert ai.distance(aj) == distance_array[i, j]
+        assert mdt.distance(ai, aj) == distance_array[i, j]
+        np.testing.assert_almost_equal(np.sum((ai.position - aj.position)**2).defunits_value(),
+                                       (distance_array[i, j]**2).defunits_value(),
+                                       decimal=10)
diff --git a/moldesign/_tests/test_io.py b/moldesign/_tests/test_io.py
index 35ac123..ba7dd34 100644
--- a/moldesign/_tests/test_io.py
+++ b/moldesign/_tests/test_io.py
@@ -1,3 +1,5 @@
+""" Tests for molecule creation and file i/o
+"""
 import collections
 
 import pytest
diff --git a/moldesign/_tests/test_math.py b/moldesign/_tests/test_math.py
index d79938e..62d71c9 100644
--- a/moldesign/_tests/test_math.py
+++ b/moldesign/_tests/test_math.py
@@ -1,3 +1,6 @@
+""" Tests internal math routines
+"""
+
 import random
 
 import numpy as np
diff --git a/moldesign/_tests/test_primary_structure.py b/moldesign/_tests/test_primary_structure.py
index b02a965..9edffbd 100644
--- a/moldesign/_tests/test_primary_structure.py
+++ b/moldesign/_tests/test_primary_structure.py
@@ -1,3 +1,6 @@
+""" Tests introspection and methods for protein primary structure
+"""
+
 import pytest
 
 import moldesign as mdt
diff --git a/moldesign/_tests/test_qm.py b/moldesign/_tests/test_qm.py
new file mode 100644
index 0000000..cc062d7
--- /dev/null
+++ b/moldesign/_tests/test_qm.py
@@ -0,0 +1,82 @@
+""" Tests basic QM functionality and data structures
+"""
+
+import pytest
+import numpy as np
+
+import moldesign as mdt
+from moldesign import units as u
+
+registered_types = {}
+
+# TODO: automated method testing based on its metadata - i.e. test to make sure parameters are
+#       honored, test that it calcultes what it says it does, test that properties have the right
+#       units and array shapes, etc.
+
+def typedfixture(*types, **kwargs):
+    """This is a decorator that lets us associate fixtures with one or more arbitrary types.
+    We'll later use this type to determine what tests to run on the result"""
+
+    def fixture_wrapper(func):
+        for t in types:
+            registered_types.setdefault(t, []).append(func.__name__)
+        return pytest.fixture(**kwargs)(func)
+
+    return fixture_wrapper
+
+
+@typedfixture('molecule')
+def h2():
+    mol = mdt.Molecule([mdt.Atom('H'),
+                        mdt.Atom('H')])
+    mol.atoms[1].z = 0.75 * u.angstrom
+    return mol
+
+
+@typedfixture('molecule')
+def heh_plus():
+    mol = mdt.Molecule([mdt.Atom('H'),
+                        mdt.Atom('He')])
+    mol.atoms[1].z = 1.0 * u.angstrom
+    mol.charge = 1 * u.q_e
+    return mol
+
+
+@pytest.mark.parametrize('objkey', registered_types['molecule'])
+def test_pyscf_rhf_sto3g_properties(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+    mol.set_energy_model(mdt.models.PySCFPotential, basis='sto-3g', theory='rhf')
+
+    mol.calculate()
+
+    assert 'potential_energy' in mol.properties
+    assert 'wfn' in mol.properties
+    assert 'canonical' in mol.wfn.orbitals
+    assert 'atomic' in mol.wfn.orbitals
+    assert mol.wfn.num_electrons == sum(mol.atoms.atnum) - mol.charge.value_in(u.q_e)
+
+
+@pytest.mark.parametrize('objkey', registered_types['molecule'])
+def test_pyscf_rhf_sto3g_matrices(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+    mol.set_energy_model(mdt.models.PySCFPotential, basis='sto-3g', theory='rhf')
+
+    mol.calculate()
+    basis = mol.wfn.aobasis
+    canonical = mol.wfn.orbitals.canonical
+
+    assert (mol.wfn.aobasis.fock == mol.wfn.fock_ao).all()
+    assert (mol.wfn.orbitals.atomic.coeffs == np.identity(mol.wfn.nbasis)).all()
+
+    np.testing.assert_allclose(canonical.to_ao(canonical.fock), mol.wfn.fock_ao, atol=1.e-9)
+    np.testing.assert_allclose(canonical.from_ao(basis.overlaps), canonical.overlaps, atol=1.e-9)
+
+
+@pytest.mark.parametrize('objkey', registered_types['molecule'])
+def test_pyscf_rhf_sto3g_forces(objkey, request):
+    mol = request.getfuncargvalue(objkey)
+    mol.set_energy_model(mdt.models.PySCFPotential, basis='sto-3g', theory='rhf')
+    forces = mol.calc_forces()
+
+    assert forces.shape == (mol.num_atoms, 3)
+
diff --git a/moldesign/_tests/test_tools.py b/moldesign/_tests/test_tools.py
index b91a49a..7b8c7d5 100644
--- a/moldesign/_tests/test_tools.py
+++ b/moldesign/_tests/test_tools.py
@@ -1,3 +1,5 @@
+""" Tests topology manipulation tools
+"""
 import collections
 
 import pytest
diff --git a/moldesign/_tests/test_units.py b/moldesign/_tests/test_units.py
index 1a6f7e3..d80e65b 100644
--- a/moldesign/_tests/test_units.py
+++ b/moldesign/_tests/test_units.py
@@ -1,3 +1,5 @@
+""" Tests the unit system
+"""
 import pytest
 import numpy as np
 
diff --git a/moldesign/molecules/atomcollections.py b/moldesign/molecules/atomcollections.py
index 1228058..57487c6 100644
--- a/moldesign/molecules/atomcollections.py
+++ b/moldesign/molecules/atomcollections.py
@@ -100,12 +100,12 @@ def calc_distance_array(self, other=None):
         """
         other = utils.if_not_none(other, self)
         try:
-            other_positions = other.positions.value_in(u.ang)
+            other_positions = other.positions.defunits_value()
         except AttributeError:
-            other_positions = np.array([other.position.value_in(u.ang)])
+            other_positions = np.array([other.position.defunits_value()])
 
-        distances = spd.cdist(self.position.value_in(u.ang), other_positions)
-        return distances * u.ang
+        distances = spd.cdist(self.positions.defunits_value(), other_positions)
+        return distances * u.default.length
 
     def calc_displacements(self):
         """ Calculate an array of displacements between all atoms in this object
diff --git a/moldesign/orbitals/wfn.py b/moldesign/orbitals/wfn.py
index 64babcc..1c6e8ba 100644
--- a/moldesign/orbitals/wfn.py
+++ b/moldesign/orbitals/wfn.py
@@ -31,6 +31,7 @@ class ElectronicWfn(object):
         num_electrons (int): number of electrons in this wavefunction
         theory (moldesign.models.base.EnergyModelBase): The model this wavefunction was created with
         aobasis (moldesign.orbitals.BasisSet): The basis functions for the enclosed orbitals
+        nbasis (int): number of AO basis functions
         fock_ao (moldesign.units.Array[energy]): fock matrix in the AO basis
         positions (moldesign.units.Array[length]): positions of the nuclei for this wfn
         civectors (np.ndarray): CI vectors (if applicable)
@@ -46,6 +47,10 @@ def __init__(self, mol, num_electrons,
         self.model = model
         self.civectors = civectors
         self.aobasis = aobasis
+        if aobasis:
+            self.nbasis = len(self.aobasis)
+        else:
+            self.nbasis = None
         self.orbitals = DotDict()
         self.fock_ao = fock_ao
         self.num_electrons = num_electrons

From 511cb33c2bd9de6d67a767dfb57e1548bd46835d Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 24 Aug 2016 14:28:07 -0700
Subject: [PATCH 24/64] #27 consistent dihedral atom inference

---
 moldesign/_tests/test_geometry.py | 75 ++++++++++++++++++++++++++++++-
 moldesign/geom/coords.py          |  3 ++
 moldesign/geom/setcoord.py        | 18 ++++++--
 3 files changed, 92 insertions(+), 4 deletions(-)

diff --git a/moldesign/_tests/test_geometry.py b/moldesign/_tests/test_geometry.py
index d44b447..363a39c 100644
--- a/moldesign/_tests/test_geometry.py
+++ b/moldesign/_tests/test_geometry.py
@@ -59,9 +59,15 @@ def four_particle_45_twist():
     for idim in xrange(3):
         _apply_random_offsets(mol, idim)
 
+    for iatom in xrange(3):
+        mol.atoms[iatom].bond_to(mol.atoms[iatom+1], 1)
+
     return mol
 
 
+########################
+# Dihedrals            #
+########################
 def test_dihedral_measure(four_particle_45_twist):
     mol = four_particle_45_twist
     np.testing.assert_almost_equal(mdt.dihedral(*mol.atoms).value_in(u.degrees),
@@ -69,6 +75,43 @@ def test_dihedral_measure(four_particle_45_twist):
                                    decimal=8)
 
 
+def test_dihedral_two_atom_selection(four_particle_45_twist):
+    mol = four_particle_45_twist
+    np.testing.assert_almost_equal(mdt.dihedral(*mol.atoms[1:3]).value_in(u.degrees),
+                                   45.0,
+                                   decimal=8)
+
+    with pytest.raises(ValueError):  # raises exception because it's not part of a dihedral
+        mdt.dihedral(mol.atoms[0], mol.atoms[1])
+
+
+def test_set_dihedral(four_particle_45_twist):
+    mol = four_particle_45_twist
+    mdt.set_dihedral(mol.atoms[0], mol.atoms[1], mol.atoms[2], mol.atoms[3], 10.0 * u.degrees)
+    np.testing.assert_almost_equal(mdt.dihedral(*mol.atoms).value_in(u.degrees),
+                                   10.0,
+                                   decimal=8)
+
+
+def test_set_dihedral_sign_convention(four_particle_45_twist):
+    mol = four_particle_45_twist
+    mdt.set_dihedral(mol.atoms[0], mol.atoms[1], mol.atoms[2], mol.atoms[3], -23.0 * u.degrees)
+    np.testing.assert_almost_equal(mdt.dihedral(*mol.atoms).value_in(u.degrees),
+                                   337.0,
+                                   decimal=8)
+
+
+def test_set_dihedral_two_atom_selection(four_particle_45_twist):
+    mol = four_particle_45_twist
+    mdt.set_dihedral(mol.atoms[1], mol.atoms[2], 10.0 * u.degrees)
+    np.testing.assert_almost_equal(mdt.dihedral(*mol.atoms).value_in(u.degrees),
+                                   10.0,
+                                   decimal=8)
+
+    with pytest.raises(ValueError):  # raises exception because it's not part of a dihedral
+        mdt.set_dihedral(mol.atoms[0], mol.atoms[1], 5.0 * u.degrees)
+
+
 def test_dihedral_sign_convention(four_particle_45_twist):
     mol = four_particle_45_twist
     mol.atoms[-1].y += 0.4 * u.nm
@@ -76,7 +119,9 @@ def test_dihedral_sign_convention(four_particle_45_twist):
                                    315.0,
                                    decimal=8)
 
-
+########################
+# Angles               #
+########################
 def test_angle_measure(three_particle_right_angle):
     mol = three_particle_right_angle
     np.testing.assert_almost_equal(mdt.angle(*mol.atoms).value_in(u.degrees),
@@ -84,6 +129,12 @@ def test_angle_measure(three_particle_right_angle):
                                    decimal=8)
 
 
+
+
+
+########################
+# Distances            #
+########################
 def test_distance_array(three_particle_right_angle):
     mol = three_particle_right_angle
 
@@ -110,3 +161,25 @@ def test_atomic_distance_measures_are_consistent(objkey, request):
         np.testing.assert_almost_equal(np.sum((ai.position - aj.position)**2).defunits_value(),
                                        (distance_array[i, j]**2).defunits_value(),
                                        decimal=10)
+
+
+def test_center_of_mass(four_particle_45_twist):
+    mol = four_particle_45_twist
+
+    mol.positions = u.nm*[[0.1, 0.0, -0.5],
+                          [0.0, 0.0, -0.5],
+                          [0.0, 0.0, 0.5],
+                          [0.2, -0.2, 0.5]]
+
+    desired_com_angstroms = np.array([0.1+0.2, -0.2, 0.0]) * 10.0 / 4.0
+    np.testing.assert_almost_equal(mol.center_of_mass.defunits_value(),
+                                   desired_com_angstroms)
+
+    mol.atoms[0].mass = 5.0 * u.ureg.kilograms
+    mol.atoms[1].mass = 10.0 * u.ureg.kilograms
+    mol.atoms[2].mass = 5.0 * u.ureg.kilograms
+    mol.atoms[3].mass = 10.0 * u.ureg.kilograms
+
+    desired_com_angstroms = np.array([0.1+0.4, -0.4, 0.0]) * 10.0 / 6.0
+    np.testing.assert_almost_equal(mol.center_of_mass.defunits_value(),
+                                   desired_com_angstroms)
diff --git a/moldesign/geom/coords.py b/moldesign/geom/coords.py
index 81850e4..5be9387 100644
--- a/moldesign/geom/coords.py
+++ b/moldesign/geom/coords.py
@@ -103,6 +103,9 @@ def dihedral(a1, a2, a3=None, a4=None):
         a1,a2 (mdt.Atom): the atoms describing the dihedral
         a3,a4 (mdt.Atom): (optional) if not passed, ``a1`` and ``a2`` will be treated as the
             central atoms in this bond, and a3 and a4 will be inferred.
+
+    Returns:
+        (units.Scalar[angle]): angle -  [0, 2 pi) radians
     """
     if a3 is a4 is None:  # infer the first and last atoms
         a1, a2, a3, a4 = _infer_dihedral(a1, a2)
diff --git a/moldesign/geom/setcoord.py b/moldesign/geom/setcoord.py
index 576ed74..4e2a1f9 100644
--- a/moldesign/geom/setcoord.py
+++ b/moldesign/geom/setcoord.py
@@ -18,6 +18,7 @@
 from moldesign.mathutils import sub_angles, apply_4x4_transform
 
 from . import toplevel, angle, dihedral
+from .coords import _infer_dihedral
 
 
 @toplevel
@@ -84,10 +85,14 @@ def set_angle(a1, a2, a3, theta, adjustmol=True):
 
 
 @toplevel
-def set_dihedral(a1, a2, a3, a4, theta, adjustmol=True):
+def set_dihedral(a1, a2, a3=None, a4=None, theta=None, adjustmol=True):
     """ Set the twist angle of atoms a1 and a4 around the central bond a2-a3. The atoms will be
-    adjusted along the
-    gradient of the angle.
+    adjusted along the gradient of the angle.
+
+    Can be called as ``set_dihedral(a1, a2, a3, a4, theta, adjustmol=True)``
+              OR     ``set_dihedral(a2, a2, theta, adjustmol=True)
+
+
     If ``adjustmol`` is True and the topology is unambiguous, then the entire molecule's positions
     will be modified as well
 
@@ -98,6 +103,13 @@ def set_dihedral(a1, a2, a3, a4, theta, adjustmol=True):
     """
     # TODO: deal with co-linear a1/a4, a2, a3 - the angle is ill-defined \
     #      (should just an arbitrary axis normal to the central bond)
+    if a4 is None:
+        if a3 is not None and theta is None:
+            theta, a3 = a3, theta
+        elif a3 is not None or a4 is not None or theta is None:
+            raise ValueError('Invalid number of arguments for set_dihedral')
+        a1, a2, a3, a4 = _infer_dihedral(a1, a2)
+
     current = dihedral(a1, a2, a3, a4)
     rotation = sub_angles(theta, current)
     if abs(rotation) < 1.0e-6: return

From 0f6e85f34ea5dd2090e781ff95f87e0fee0b917c Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 24 Aug 2016 15:31:38 -0700
Subject: [PATCH 25/64] Expand number of helix types built through NAB - this
 is the first pass at #88

Note: although NAB succesfully creates the PDB files, parsing them will raise an exception
---
 moldesign/interfaces/ambertools.py | 41 +++++++++++++++++++++++++++---
 moldesign/tools/build.py           |  4 +--
 2 files changed, 39 insertions(+), 6 deletions(-)

diff --git a/moldesign/interfaces/ambertools.py b/moldesign/interfaces/ambertools.py
index 874cbc0..bc30e4d 100644
--- a/moldesign/interfaces/ambertools.py
+++ b/moldesign/interfaces/ambertools.py
@@ -12,6 +12,7 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 import collections
+import warnings
 
 import moldesign as mdt
 import pyccc
@@ -130,8 +131,40 @@ def build_bdna(sequence, **kwargs):
     Returns:
         moldesign.Molecule: B-DNA double helix
     """
-    infile = 'molecule m;\nm = bdna( "%s" );\nputpdb( "helix.pdb", m, "-wwpdb");\n'% \
-             sequence.lower()
+    print('DeprecationWarning: build_bdna is deprecated. '
+          "Use `build_dna_helix(sequence, helix_type='b')` instead")
+    return build_dna_helix(sequence, helix_type='b', **kwargs)
+
+
+@utils.kwargs_from(mdt.compute.run_job)
+def build_dna_helix(sequence, helix_type='B', **kwargs):
+    """ Uses Ambertools' Nucleic Acid Builder to build a 3D DNA double-helix.
+
+    Args:
+        sequence (str): DNA sequence for one of the strands (a complementary sequence will
+            automatically be created)
+        helix_type (str): Type of helix - 'A'=Arnott A-DNA
+                                          'B'=B-DNA from standard templates and helical params,
+                                          'LB'=Langridge B-DNA,
+                                          'AB'=Arnott B-DNA,
+                                          'SB'=Sasisekharan left-handed B-DNA
+        **kwargs: arguments for :meth:`compute.run_job`
+
+    All helix types except 'B' are taken from fiber diffraction data (see the refernce for details)
+
+    Returns:
+        moldesign.Molecule: B-DNA double helix
+
+    References:
+        See NAB / AmberTools documentation, http://ambermd.org/doc12/Amber16.pdf
+    """
+    infile = ['molecule m;']
+    if helix_type.lower() == 'b':
+        infile.append('m = bdna( "%s" );' % sequence.lower())
+    else:
+        infile.append('m = fd_helix( "%sdna",  "%s", "dna" );'
+                      % (helix_type.lower(), sequence.lower()))
+    infile.append('putpdb( "helix.pdb", m, "-wwpdb");\n')
 
     def finish_job(job):
         mol = mdt.read(job.get_output('helix.pdb'), format='pdb')
@@ -140,8 +173,8 @@ def finish_job(job):
 
     job = pyccc.Job(command='nab -o buildbdna build.nab && ./buildbdna',
                     image=mdt.compute.get_image_path(IMAGE),
-                    inputs={'build.nab': infile},
-                    name='NAB_build_bdna',
+                    inputs={'build.nab': '\n'.join(infile)},
+                    name='NAB_build_dna',
                     when_finished=finish_job)
 
     return mdt.compute.run_job(job, _return_result=True, **kwargs)
diff --git a/moldesign/tools/build.py b/moldesign/tools/build.py
index 7fcb7ad..46c57be 100644
--- a/moldesign/tools/build.py
+++ b/moldesign/tools/build.py
@@ -17,11 +17,11 @@
 import moldesign as mdt
 import moldesign.molecules
 
-from moldesign.interfaces.ambertools import build_bdna
+from moldesign.interfaces.ambertools import build_bdna, build_dna_helix
 
 from . import toplevel, __all__ as _pkgall
 
-_pkgall.append('build_bdna')
+_pkgall.extend(['build_bdna', 'build_dna_helix'])
 
 
 @toplevel

From c222ca03d57c5a0e9818dffbe5f3863e59956766 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 25 Aug 2016 17:42:34 -0700
Subject: [PATCH 26/64] Implement #88 - all NAB helix types

---
 moldesign/helpers/pdb.py               |  9 ++++++---
 moldesign/interfaces/ambertools.py     | 20 ++++++++++++++++----
 moldesign/molecules/atomcollections.py |  6 ++++++
 moldesign/molecules/biounits.py        |  6 ------
 moldesign/molecules/molecule.py        |  2 +-
 5 files changed, 29 insertions(+), 14 deletions(-)

diff --git a/moldesign/helpers/pdb.py b/moldesign/helpers/pdb.py
index 1773c62..1da3001 100644
--- a/moldesign/helpers/pdb.py
+++ b/moldesign/helpers/pdb.py
@@ -226,10 +226,13 @@ def assign_biopolymer_bonds(mol):
     """
 
     for chain in mol.chains:
-        chain.assign_biopolymer_bonds()
+        try:
+            chain.assign_biopolymer_bonds()
+        except KeyError:
+            print('WARNING: failed to assign backbone bonds for %s') % str(chain)
     for residue in mol.residues:
         try:
             residue.assign_template_bonds()
         except KeyError:
-            print ('WARNING: failed to assign bonds for residue %s; use '
-                   '``residue.assign_distance.bonds`` to guess the topology') % str(residue)
\ No newline at end of file
+            print('WARNING: failed to assign bonds for %s; use '
+                  '``residue.assign_distance.bonds`` to guess the topology') % str(residue)
\ No newline at end of file
diff --git a/moldesign/interfaces/ambertools.py b/moldesign/interfaces/ambertools.py
index bc30e4d..e6a6b1e 100644
--- a/moldesign/interfaces/ambertools.py
+++ b/moldesign/interfaces/ambertools.py
@@ -144,7 +144,7 @@ def build_dna_helix(sequence, helix_type='B', **kwargs):
         sequence (str): DNA sequence for one of the strands (a complementary sequence will
             automatically be created)
         helix_type (str): Type of helix - 'A'=Arnott A-DNA
-                                          'B'=B-DNA from standard templates and helical params,
+                                          'B'=B-DNA (from standard templates and helical params),
                                           'LB'=Langridge B-DNA,
                                           'AB'=Arnott B-DNA,
                                           'SB'=Sasisekharan left-handed B-DNA
@@ -156,7 +156,7 @@ def build_dna_helix(sequence, helix_type='B', **kwargs):
         moldesign.Molecule: B-DNA double helix
 
     References:
-        See NAB / AmberTools documentation, http://ambermd.org/doc12/Amber16.pdf
+        See NAB / AmberTools documentation: http://ambermd.org/doc12/Amber16.pdf, pg 771-2
     """
     infile = ['molecule m;']
     if helix_type.lower() == 'b':
@@ -167,8 +167,20 @@ def build_dna_helix(sequence, helix_type='B', **kwargs):
     infile.append('putpdb( "helix.pdb", m, "-wwpdb");\n')
 
     def finish_job(job):
-        mol = mdt.read(job.get_output('helix.pdb'), format='pdb')
-        mol.name = 'BDNA: %s' % sequence
+        mol = mdt.fileio.read_pdb(job.get_output('helix.pdb').open(), assign_ccd_bonds=False)
+        if mol.num_chains == 1:
+            assert mol.num_residues % 2 == 0
+            oldchain = mol.chains[0]
+            oldchain.name = oldchain.pdbindex = oldchain.pdbname = 'A'
+            newchain = mdt.Chain('B')
+            for residue in mol.residues[mol.num_residues//2:]:
+                residue.chain = newchain
+                for atom in residue:
+                    atom.chain = newchain
+            mol = mdt.Molecule(mol)
+        mdt.helpers.assign_biopolymer_bonds(mol)
+
+        mol.name = '%s-DNA Helix: %s' % (helix_type.upper(), sequence)
         return mol
 
     job = pyccc.Job(command='nab -o buildbdna build.nab && ./buildbdna',
diff --git a/moldesign/molecules/atomcollections.py b/moldesign/molecules/atomcollections.py
index 57487c6..c5fc674 100644
--- a/moldesign/molecules/atomcollections.py
+++ b/moldesign/molecules/atomcollections.py
@@ -55,6 +55,12 @@ def heavy_atoms(self):
         """ AtomList: a list of all heavy atoms (i.e., non-hydrogen) in this object """
         return AtomList([a for a in self.atoms if a.atnum != 1])
 
+    @property
+    def mass(self):
+        """ u.Scalar[mass]: total mass of this object
+        """
+        return sum(a.mass for a in self.atoms)
+
     def get_atoms(self, **queries):
         """Allows keyword-based atom queries.
 
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index 4a8798e..80dcb7b 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -56,12 +56,6 @@ def __init__(self, name=None, molecule=None, index=None, pdbname=None, pdbindex=
         for name, val in kwargs.iteritems():
             setattr(self, name, val)
 
-    @property
-    def mass(self):
-        """ u.Scalar[mass]: total mass of this object
-        """
-        return sum(self.atoms.mass)
-
     def add(self, item, key=None):
         """ Add a child to this entity.
 
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index b8a4216..b243146 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -1102,7 +1102,7 @@ def write(self, filename=None, **kwargs):
     def is_small_molecule(self):
         """bool: True if molecule's mass is less than 500 Daltons (not mutually exclusive with
         :meth:`self.is_biomolecule `)"""
-        return sum(self.atoms.mass) <= 500.0 * u.amu
+        return self.mass <= 500.0 * u.amu
 
     @property
     def bonds(self):

From c68a3227edece05d16667f0c224d11637340c3c1 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 25 Aug 2016 21:19:43 -0700
Subject: [PATCH 27/64] Clean up biochemical data structure, fix #76

 - Refactored Chains, Residues to contain a ChildList object, which stores children as both a dict AND a SortedCollection
---
 moldesign/_tests/test_primary_structure.py |   2 +-
 moldesign/fileio.py                        |  11 +-
 moldesign/molecules/biounits.py            | 133 ++++++++------
 moldesign/molecules/chain.py               |   6 +-
 moldesign/molecules/residue.py             |   4 +-
 moldesign/utils/classes.py                 | 201 ++++++++++++++++++++-
 6 files changed, 287 insertions(+), 70 deletions(-)

diff --git a/moldesign/_tests/test_primary_structure.py b/moldesign/_tests/test_primary_structure.py
index 9edffbd..9403f79 100644
--- a/moldesign/_tests/test_primary_structure.py
+++ b/moldesign/_tests/test_primary_structure.py
@@ -22,7 +22,7 @@ def fixture_wrapper(func):
     return fixture_wrapper
 
 
-@typedfixture('3AID')
+@typedfixture('3AID', 'protein')
 def protease_pdb():
     return mdt.read('data/3aid.pdb')
 
diff --git a/moldesign/fileio.py b/moldesign/fileio.py
index cff0403..c181a92 100644
--- a/moldesign/fileio.py
+++ b/moldesign/fileio.py
@@ -174,7 +174,7 @@ def write_trajectory(traj, filename=None, format=None, overwrite=True):
             fileobj.close()
 
 
-def read_pdb(f):
+def read_pdb(f, assign_ccd_bonds=True):
     """ Read a PDB file and return a molecule.
 
     This uses the biopython parser to get the molecular structure, but uses internal parsers
@@ -186,6 +186,8 @@ def read_pdb(f):
 
     Args:
         f (filelike): filelike object giving access to the PDB file (must implement seek)
+        assign_ccd_bonds (bool): Use the PDB Chemical Component Dictionary (CCD) to create bond
+            topology (note that bonds from CONECT records will always be created as well)
 
     Returns:
         moldesign.Molecule: the parsed molecule
@@ -197,8 +199,11 @@ def read_pdb(f):
     f.seek(0)
     conect_graph = pdb.get_conect_records(f)
 
-    # Assign bonds (biopython doesn't get them)
-    pdb.assign_biopolymer_bonds(mol)
+    # Assign bonds from residue templates
+    if assign_ccd_bonds:
+        pdb.assign_biopolymer_bonds(mol)
+
+    # Create bonds from CONECT records
     serials = {atom.pdbindex: atom for atom in mol.atoms}
     for atomserial, nbrs in conect_graph.iteritems():
         atom = serials[atomserial]
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index 80dcb7b..345c95e 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -11,27 +11,87 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
-import collections
+import operator
 
 import moldesign as mdt
-from moldesign import data, utils
+from moldesign import utils
 
 from . import toplevel, AtomList, AtomContainer
 
 
+class ChildList(AtomContainer):
+    """ A list of biochemical objects that can be accessed by name or by index.
+    """
+    __len__ = utils.Alias('_childinorder.__len__')
+    __iter__ = utils.Alias('_childinorder.__iter__')
+
+    def __str__(self):
+        return str(self._childinorder._items)
+
+    def __repr__(self):
+        try:
+            return '' % (self.parent, self)
+        except:
+            return '' % id(self)
+
+    def __init__(self, parent):
+        super(ChildList, self).__init__()
+        self.parent = parent
+        self._childbyname = {}
+        self._childinorder = utils.SortedCollection(key=operator.attrgetter('pdbindex'))
+
+    def __getitem__(self, item):
+        if isinstance(item, basestring):
+            return self._childbyname[item]
+        else:
+            return self._childinorder[item]
+
+    def __setitem__(self, key, val):
+        if key in self._childbyname:
+            raise KeyError('%s already exists in %s' % (key, self.parent))
+        self._childbyname[key] = val
+        self._childinorder.insert_right(val)
+
+    def iteratoms(self):
+        """Iterate over all atoms
+
+        Yields:
+            Atom: all atoms in this entity and/or its children
+        """
+        for child in self:
+            if isinstance(child, mdt.Atom):
+                yield child
+            else:
+                for atom in child.iteratoms():
+                    yield atom
+
+    @property
+    def atoms(self):
+        """ AtomList: a sorted list of all atoms in this entity and/or its children
+        """
+        return AtomList(self.iteratoms())
+
+
 @toplevel
-class Entity(AtomContainer, utils.DictLike):
+class Entity(AtomContainer):
     """
     Generalized storage mechanism for hierarchical representation of biomolecules,
     e.g. by residue, chain, etc. Permits other groupings, provided that everything is
     tree-like.
 
-    All children of a given entity must have unique keys. An individual child can be retrieved with
+    All children of a given entity must have unique names. An individual child can be retrieved with
     ``entity.childname`` or ``entity['childname']`` or ``entity[index]``
 
     Yields:
         Entity or mdt.Atom: this entity's children, in order
     """
+
+    __getitem__ = utils.Alias('children.__getitem__')
+    __len__ = utils.Alias('children.__len__')
+    __iter__ = utils.Alias('children.__iter__')
+    atoms = utils.Alias('children.atoms')
+    iteratoms = utils.Alias('children.iteratoms')
+
     def __init__(self, name=None, molecule=None, index=None, pdbname=None, pdbindex=None,
                  **kwargs):
         """  Initialization:
@@ -44,6 +104,7 @@ def __init__(self, name=None, molecule=None, index=None, pdbname=None, pdbindex=
             pdbindex (str): Index of this entity in PDB format
         """
         super(Entity, self).__init__()
+        self.children = ChildList(self)
         self.molecule = molecule
         self.name = name
         self.index = index
@@ -51,8 +112,6 @@ def __init__(self, name=None, molecule=None, index=None, pdbname=None, pdbindex=
         self.pdbname = pdbname
         self.pdbindex = pdbindex
 
-        self._indexlist = None
-
         for name, val in kwargs.iteritems():
             setattr(self, name, val)
 
@@ -66,40 +125,14 @@ def add(self, item, key=None):
             item (Entity or mdt.Atom): the child object to add
             key (str): Key to retrieve this item (default: ``item.name`` )
         """
-        self._indexlist = None
         if key is None:
             key = item.name
-        if key in self:
-            raise KeyError('%s already exists in %s' % (key, self))
-        self[key] = item
+        self.children[key] = item
 
-    def __contains__(self, item):
-        # TODO: O(N) lookup is bad
-        return item in self.children
+    __setitem__ = add
 
-    def __getitem__(self, item):
-        try:
-            return super(Entity, self).__getitem__(item)
-        except (KeyError, TypeError) as orig:
-            try:
-                return self.indexlist[item]
-            except (TypeError, IndexError) as exc:
-                raise orig
-
-    @property
-    def indexlist(self):
-        """ list: list of all children, in order
-        """
-        if self._indexlist is None:
-            self._indexlist = list(self)
-        return self._indexlist
-
-    def __iter__(self):
-        if self._indexlist is not None:
-            for item in self._indexlist: yield item
-        else:
-            keys = sorted(self.keys())
-            for k in keys: yield self[k]
+    def __getattr__(self, item):
+        return self[item]
 
     def __hash__(self):
         """ Explicitly hash by object id
@@ -128,33 +161,12 @@ def __call__(self, **kwargs):
         Allow for some simple queries, i.e. mol.chain['A'].residue(pdbname='ALA')
         """
         retlist = []
-        for child in self:
+        for child in self._inorder:
             for key, val in kwargs.iteritems():
                 if hasattr(child, key) and getattr(child, key) == val:
                     retlist.append(child)
         return retlist
 
-    def iteratoms(self):
-        """Iterate over all atoms (i.e. leaf nodes)
-
-        Yields:
-            Atom: all atoms in this entity and/or its children
-        """
-        for item in self.itervalues():
-            if hasattr(item,'itervalues'):
-                for x in item.itervalues(): yield x
-            else:
-                yield item
-
-    @property
-    def atoms(self):
-        """ AtomList: a sorted list of all atoms in this entity and/or its children
-        """
-        atoms = AtomList(sorted(self.iteratoms(),
-                                key=lambda x: x.index))
-        return atoms
-
-
 
 @toplevel
 class Instance(Entity):
@@ -162,5 +174,8 @@ class Instance(Entity):
     PDB chains. Users won't ever really see this object.
     """
     def __str__(self):
-        return "biounit container (chains: %s) for molecule %s" % (', '.join(self.keys()), self.molecule.name)
+        return str(self.children)
+
+    def __repr__(self):
+        return '' % str(self.children)
 
diff --git a/moldesign/molecules/chain.py b/moldesign/molecules/chain.py
index 3570394..abdc520 100644
--- a/moldesign/molecules/chain.py
+++ b/moldesign/molecules/chain.py
@@ -128,7 +128,6 @@ def get_ligand(self):
             raise ValueError('Multiple ligands detected. Use `chain.unclassified_residues` to '
                              'iterate over them')
 
-
     def to_json(self):
         js = mdt.chemjson.jsonify(self, 'index name pdbindex'.split())
         js['residues'] = [res.index for res in self.residues]
@@ -147,9 +146,8 @@ def num_residues(self):
 
     @property
     def residues(self):
-        """Chain: synonym for 'self' to enhance readability,
-            e.g. ``molecule.chains['A'].residue[123]``"""
-        return self
+        """ChildList: list of residues in this chain """
+        return self.children
 
     def add(self, residue, **kwargs):
         if residue.chain is None:
diff --git a/moldesign/molecules/residue.py b/moldesign/molecules/residue.py
index 03c67af..51ac0e7 100644
--- a/moldesign/molecules/residue.py
+++ b/moldesign/molecules/residue.py
@@ -58,7 +58,7 @@ def __init__(self, **kwargs):
 
     @property
     def atoms(self):
-        return self
+        return self.children
 
     def add(self, atom, key=None):
         """Deals with atom name clashes within a residue - common for small molecules"""
@@ -183,7 +183,7 @@ def assign_template_bonds(self):
             for nbrname, order in bonds_by_name.get(atom.name, {}).iteritems():
                 try:
                     nbr = self[nbrname]
-                except KeyError:  # missing atom in this structure is normal (often hydrogen)
+                except KeyError:  # missing atoms are normal (often hydrogen)
                     pass
                 else:
                     bond_graph[atom][nbr] = bond_graph[nbr][atom] = order
diff --git a/moldesign/utils/classes.py b/moldesign/utils/classes.py
index bd0f726..e8e29b2 100644
--- a/moldesign/utils/classes.py
+++ b/moldesign/utils/classes.py
@@ -11,6 +11,9 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
+from bisect import bisect_left, bisect_right
+
+
 class Categorizer(dict):
     """
     Create a dict of lists from an iterable, with dict keys given by keyfn
@@ -126,4 +129,200 @@ def __get__(self, instance, cls):
         return getattr(instance, self.name)
 
     def __set__(self, instance, value):
-        return setattr(instance, self.name, value)
\ No newline at end of file
+        return setattr(instance, self.name, value)
+
+
+class SortedCollection(object):
+    """Sequence sorted by a key function.
+
+    TAKEN WITHOUT MODIFICATION FROM:
+    https://code.activestate.com/recipes/577197-sortedcollection/
+
+    SortedCollection() is much easier to work with than using bisect() directly.
+    It supports key functions like those use in sorted(), min(), and max().
+    The result of the key function call is saved so that keys can be searched
+    efficiently.
+
+    Instead of returning an insertion-point which can be hard to interpret, the
+    five find-methods return a specific item in the sequence. They can scan for
+    exact matches, the last item less-than-or-equal to a key, or the first item
+    greater-than-or-equal to a key.
+
+    Once found, an item's ordinal position can be located with the index() method.
+    New items can be added with the insert() and insert_right() methods.
+    Old items can be deleted with the remove() method.
+
+    The usual sequence methods are provided to support indexing, slicing,
+    length lookup, clearing, copying, forward and reverse iteration, contains
+    checking, item counts, item removal, and a nice looking repr.
+
+    Finding and indexing are O(log n) operations while iteration and insertion
+    are O(n).  The initial sort is O(n log n).
+
+    The key function is stored in the 'key' attibute for easy introspection or
+    so that you can assign a new key function (triggering an automatic re-sort).
+
+    In short, the class was designed to handle all of the common use cases for
+    bisect but with a simpler API and support for key functions.
+
+    >>> from pprint import pprint
+    >>> from operator import itemgetter
+
+    >>> s = SortedCollection(key=itemgetter(2))
+    >>> for record in [
+    ...         ('roger', 'young', 30),
+    ...         ('angela', 'jones', 28),
+    ...         ('bill', 'smith', 22),
+    ...         ('david', 'thomas', 32)]:
+    ...     s.insert(record)
+
+    >>> pprint(list(s))         # show records sorted by age
+    [('bill', 'smith', 22),
+     ('angela', 'jones', 28),
+     ('roger', 'young', 30),
+     ('david', 'thomas', 32)]
+
+    >>> s.find_le(29)           # find oldest person aged 29 or younger
+    ('angela', 'jones', 28)
+    >>> s.find_lt(28)           # find oldest person under 28
+    ('bill', 'smith', 22)
+    >>> s.find_gt(28)           # find youngest person over 28
+    ('roger', 'young', 30)
+
+    >>> r = s.find_ge(32)       # find youngest person aged 32 or older
+    >>> s.index(r)              # get the index of their record
+    3
+    >>> s[3]                    # fetch the record at that index
+    ('david', 'thomas', 32)
+
+    >>> s.key = itemgetter(0)   # now sort by first name
+    >>> pprint(list(s))
+    [('angela', 'jones', 28),
+     ('bill', 'smith', 22),
+     ('david', 'thomas', 32),
+     ('roger', 'young', 30)]
+
+    """
+
+    def __init__(self, iterable=(), key=None):
+        self._given_key = key
+        key = (lambda x: x) if key is None else key
+        decorated = sorted((key(item), item) for item in iterable)
+        self._keys = [k for k, item in decorated]
+        self._items = [item for k, item in decorated]
+        self._key = key
+
+    def _getkey(self):
+        return self._key
+
+    def _setkey(self, key):
+        if key is not self._key:
+            self.__init__(self._items, key=key)
+
+    def _delkey(self):
+        self._setkey(None)
+
+    key = property(_getkey, _setkey, _delkey, 'key function')
+
+    def clear(self):
+        self.__init__([], self._key)
+
+    def copy(self):
+        return self.__class__(self, self._key)
+
+    def __len__(self):
+        return len(self._items)
+
+    def __getitem__(self, i):
+        return self._items[i]
+
+    def __iter__(self):
+        return iter(self._items)
+
+    def __reversed__(self):
+        return reversed(self._items)
+
+    def __repr__(self):
+        return '%s(%r, key=%s)' % (
+            self.__class__.__name__,
+            self._items,
+            getattr(self._given_key, '__name__', repr(self._given_key))
+        )
+
+    def __reduce__(self):
+        return self.__class__, (self._items, self._given_key)
+
+    def __contains__(self, item):
+        k = self._key(item)
+        i = bisect_left(self._keys, k)
+        j = bisect_right(self._keys, k)
+        return item in self._items[i:j]
+
+    def index(self, item):
+        'Find the position of an item.  Raise ValueError if not found.'
+        k = self._key(item)
+        i = bisect_left(self._keys, k)
+        j = bisect_right(self._keys, k)
+        return self._items[i:j].index(item) + i
+
+    def count(self, item):
+        'Return number of occurrences of item'
+        k = self._key(item)
+        i = bisect_left(self._keys, k)
+        j = bisect_right(self._keys, k)
+        return self._items[i:j].count(item)
+
+    def insert(self, item):
+        'Insert a new item.  If equal keys are found, add to the left'
+        k = self._key(item)
+        i = bisect_left(self._keys, k)
+        self._keys.insert(i, k)
+        self._items.insert(i, item)
+
+    def insert_right(self, item):
+        'Insert a new item.  If equal keys are found, add to the right'
+        k = self._key(item)
+        i = bisect_right(self._keys, k)
+        self._keys.insert(i, k)
+        self._items.insert(i, item)
+
+    def remove(self, item):
+        'Remove first occurence of item.  Raise ValueError if not found'
+        i = self.index(item)
+        del self._keys[i]
+        del self._items[i]
+
+    def find(self, k):
+        'Return first item with a key == k.  Raise ValueError if not found.'
+        i = bisect_left(self._keys, k)
+        if i != len(self) and self._keys[i] == k:
+            return self._items[i]
+        raise ValueError('No item found with key equal to: %r' % (k,))
+
+    def find_le(self, k):
+        'Return last item with a key <= k.  Raise ValueError if not found.'
+        i = bisect_right(self._keys, k)
+        if i:
+            return self._items[i-1]
+        raise ValueError('No item found with key at or below: %r' % (k,))
+
+    def find_lt(self, k):
+        'Return last item with a key < k.  Raise ValueError if not found.'
+        i = bisect_left(self._keys, k)
+        if i:
+            return self._items[i-1]
+        raise ValueError('No item found with key below: %r' % (k,))
+
+    def find_ge(self, k):
+        'Return first item with a key >= equal to k.  Raise ValueError if not found'
+        i = bisect_left(self._keys, k)
+        if i != len(self):
+            return self._items[i]
+        raise ValueError('No item found with key at or above: %r' % (k,))
+
+    def find_gt(self, k):
+        'Return first item with a key > k.  Raise ValueError if not found'
+        i = bisect_right(self._keys, k)
+        if i != len(self):
+            return self._items[i]
+        raise ValueError('No item found with key above: %r' % (k,))
\ No newline at end of file

From cad2eae6700f6f1803fff47fd84d0e7b78e62119 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 26 Aug 2016 09:17:20 -0700
Subject: [PATCH 28/64] Fix copying and pickling behavior for #78

---
 moldesign/_tests/test_primary_structure.py | 96 +++++++++++++++-------
 moldesign/molecules/atomcollections.py     |  6 +-
 moldesign/molecules/biounits.py            | 40 ++++++++-
 moldesign/utils/classes.py                 |  5 +-
 4 files changed, 108 insertions(+), 39 deletions(-)

diff --git a/moldesign/_tests/test_primary_structure.py b/moldesign/_tests/test_primary_structure.py
index 9403f79..a42c4cd 100644
--- a/moldesign/_tests/test_primary_structure.py
+++ b/moldesign/_tests/test_primary_structure.py
@@ -1,13 +1,13 @@
 """ Tests introspection and methods for protein primary structure
 """
-
+import itertools
 import pytest
 
 import moldesign as mdt
 from moldesign import units as u
 
 
-registered_types = {}
+fixture_types = {}
 
 
 def typedfixture(*types, **kwargs):
@@ -16,7 +16,7 @@ def typedfixture(*types, **kwargs):
 
     def fixture_wrapper(func):
         for t in types:
-            registered_types.setdefault(t, []).append(func.__name__)
+            fixture_types.setdefault(t, []).append(func.__name__)
         return pytest.fixture(**kwargs)(func)
 
     return fixture_wrapper
@@ -49,9 +49,9 @@ def test_3aid_cif_separate_waters(protease_cif):
     assert mol.chains['E'].num_residues == 3
 
 
-@pytest.mark.parametrize('objkey', registered_types['3AID'])
-def test_3aid_chain_properties(objkey, request):
-    mol = request.getfuncargvalue(objkey)
+@pytest.mark.parametrize('fixture', fixture_types['3AID'])
+def test_3aid_chain_properties(fixture, request):
+    mol = request.getfuncargvalue(fixture)
     for chainid in 'AB':
         c = mol.chains[chainid]
         assert c.n_terminal == c.residues['PRO1']
@@ -59,67 +59,103 @@ def test_3aid_chain_properties(objkey, request):
         assert c.type == 'protein'
 
 
-@pytest.mark.parametrize('objkey', registered_types['3AID'])
-def test_3aid_atom_selection(objkey, request):
-    mol = request.getfuncargvalue(objkey)
+@pytest.mark.parametrize('fixture', fixture_types['3AID'])
+def test_3aid_primary_structure_access_methods(fixture, request):
+    mol = request.getfuncargvalue(fixture)
+
+    a1 = mol.chains['A'].residues['GLN2'].atoms['CB']
+    assert a1 is mol.atoms[a1.index]
+    assert a1 is mol.chains.A.residues.GLN2.atoms.CB
+    assert a1 is mol.chains.A.GLN2.CB
+    assert 'GLN2' in dir(mol.chains.A)
+    assert 'CB' in dir(mol.chains.A.GLN2)
+
+
+
+@pytest.mark.parametrize('fixture', fixture_types['3AID'])
+def test_3aid_atom_selection(fixture, request):
+    mol = request.getfuncargvalue(fixture)
 
     a1 = mol.chains['A'].residues['GLN2'].atoms['CB']
     a2 = mol.chains['B'].residues['LYS20'].atoms['O']
     assert abs(a1.distance(a2) - 27.206*u.angstrom) < 0.001 * u.angstrom
 
 
-@pytest.mark.parametrize('objkey', registered_types['protein'])
-def test_chain_lookup_by_name_and_index(objkey, request):
-    mol = request.getfuncargvalue(objkey)
+@pytest.mark.parametrize('fixture', fixture_types['protein'])
+def test_chain_lookup_by_name_and_index(fixture, request):
+    mol = request.getfuncargvalue(fixture)
 
-    for chain in mol.chains:
+    for ic, chain in enumerate(mol.chains):
         assert mol.chains[chain.index] is chain
         assert mol.chains[chain.name] is chain
+        assert mol.chains[ic] is chain
+        assert getattr(mol.chains, chain.name) is chain
 
 
-@pytest.mark.parametrize('objkey', registered_types['protein'])
-def test_residue_lookup_by_name_and_index(objkey, request):
-    mol = request.getfuncargvalue(objkey)
+@pytest.mark.parametrize('fixture', fixture_types['protein'])
+def test_residue_lookup_by_name_and_index(fixture, request):
+    mol = request.getfuncargvalue(fixture)
 
     for chain in mol.chains:
-        for residue in chain.residues:
+        for ires, residue in enumerate(chain.residues):
             assert mol.residues[residue.index] is residue
             assert chain[residue.name] is residue
+            assert chain[ires] is residue
+            assert getattr(chain, residue.name) is residue
+
+            assert chain.residues[residue.name] is residue
+            assert chain.residues[ires] is residue
+            assert getattr(chain.residues, residue.name) is residue
 
             assert residue.chain is chain
 
 
-@pytest.mark.parametrize('objkey', registered_types['protein'])
-def test_atom_lookup_by_name_and_index(objkey, request):
-    mol = request.getfuncargvalue(objkey)
+@pytest.mark.parametrize('fixture', fixture_types['protein'])
+def test_atom_lookup_by_name_and_index(fixture, request):
+    mol = request.getfuncargvalue(fixture)
 
     for residue in mol.residues:
-        for atom in residue.atoms:
+        for iatom, atom in enumerate(residue.atoms):
             assert residue[atom.name] is atom
+            assert residue[iatom] is atom
+            assert getattr(residue,atom.name) is atom
+
+            assert residue.atoms[atom.name] is atom
+            assert residue.atoms[iatom] is atom
+            assert getattr(residue.atoms, atom.name) is atom
+
             assert mol.atoms[atom.index] is atom
 
             assert atom.chain is residue.chain
             assert atom.residue is residue
 
 
-@pytest.mark.parametrize('objkey', registered_types['protein'])
-def test_chains_iterate_in_order(objkey, request):
-    mol = request.getfuncargvalue(objkey)
+@pytest.mark.parametrize('fixture', fixture_types['protein'])
+def test_molecule_links(fixture, request):
+    mol = request.getfuncargvalue(fixture)
+
+    for obj in itertools.chain(mol.atoms, mol.residues, mol.chains):
+        assert obj.molecule == mol
+
+
+@pytest.mark.parametrize('fixture', fixture_types['protein'])
+def test_chains_iterate_in_order(fixture, request):
+    mol = request.getfuncargvalue(fixture)
     _iter_index_order_tester(mol.chains)
 
 
-@pytest.mark.parametrize('objkey', registered_types['protein'])
-def test_residues_iterate_in_order(objkey, request):
-    mol = request.getfuncargvalue(objkey)
+@pytest.mark.parametrize('fixture', fixture_types['protein'])
+def test_residues_iterate_in_order(fixture, request):
+    mol = request.getfuncargvalue(fixture)
     _iter_index_order_tester(mol.residues)
 
     for chain in mol.chains:
         _iter_index_order_tester(chain.residues)
 
 
-@pytest.mark.parametrize('objkey', registered_types['protein'])
-def test_atoms_iterate_in_order(objkey, request):
-    mol = request.getfuncargvalue(objkey)
+@pytest.mark.parametrize('fixture', fixture_types['protein'])
+def test_atoms_iterate_in_order(fixture, request):
+    mol = request.getfuncargvalue(fixture)
     _iter_index_order_tester(mol.atoms)
 
     for chain in mol.chains:
diff --git a/moldesign/molecules/atomcollections.py b/moldesign/molecules/atomcollections.py
index c5fc674..a5a6153 100644
--- a/moldesign/molecules/atomcollections.py
+++ b/moldesign/molecules/atomcollections.py
@@ -302,6 +302,8 @@ def copy(self):
         Returns:
             AtomList: list of copied atoms
         """
+        from . import ChildList
+
         oldatoms = self.atoms
         old_bond_graph = {a: {} for a in self.atoms}
         for atom in self.atoms:
@@ -322,7 +324,7 @@ def copy(self):
                 if atom.chain not in replaced:
                     chain = copy.copy(atom.chain)
                     chain.molecule = None
-                    chain.children = {}
+                    chain.children = ChildList(chain)
                     replaced[atom.chain] = chain
                 else:
                     chain = replaced[atom.chain]
@@ -334,7 +336,7 @@ def copy(self):
                     res = copy.copy(atom.residue)
                     res.molecule = None
                     res.chain = atom.chain
-                    res.children = {}
+                    res.children = ChildList(res)
 
                     res.chain.add(res)
                     replaced[atom.residue] = res
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index 345c95e..7b17ecb 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -38,7 +38,10 @@ def __init__(self, parent):
         super(ChildList, self).__init__()
         self.parent = parent
         self._childbyname = {}
-        self._childinorder = utils.SortedCollection(key=operator.attrgetter('pdbindex'))
+        self._childinorder = utils.SortedCollection(key=_sortkey)
+
+    def __dir__(self):
+        return self.__dict__.keys() + self.__class__.__dict__.keys() + self._childbyname.keys()
 
     def __getitem__(self, item):
         if isinstance(item, basestring):
@@ -52,6 +55,22 @@ def __setitem__(self, key, val):
         self._childbyname[key] = val
         self._childinorder.insert_right(val)
 
+    def __contains__(self, item):
+        if isinstance(item, basestring):
+            return (item in self._childbyname)
+        else:
+            return (item in self._childinorder)
+
+    def __getattr__(self, item):
+        if not hasattr(self, '_childbyname'):
+            raise AttributeError('Uninitialized')
+
+        try:
+            return self._childbyname[item]
+        except KeyError:
+            raise AttributeError('ChildList object in %s has no attribute %s.' % (
+                self.parent, item))
+
     def iteratoms(self):
         """Iterate over all atoms
 
@@ -72,6 +91,10 @@ def atoms(self):
         return AtomList(self.iteratoms())
 
 
+def _sortkey(x):
+    return x.pdbindex
+
+
 @toplevel
 class Entity(AtomContainer):
     """
@@ -131,8 +154,18 @@ def add(self, item, key=None):
 
     __setitem__ = add
 
+    def __dir__(self):
+        return (self.__dict__.keys() +
+                self.__class__.__dict__.keys() +
+                [x.name for x in self])
+
     def __getattr__(self, item):
-        return self[item]
+        if not hasattr(self, 'children'):
+            raise AttributeError("Uninitialized")
+        try:
+            return self.children[item]
+        except KeyError:
+            raise AttributeError('%s has no attribute "%s"' % (self, item))
 
     def __hash__(self):
         """ Explicitly hash by object id
@@ -161,7 +194,7 @@ def __call__(self, **kwargs):
         Allow for some simple queries, i.e. mol.chain['A'].residue(pdbname='ALA')
         """
         retlist = []
-        for child in self._inorder:
+        for child in self:
             for key, val in kwargs.iteritems():
                 if hasattr(child, key) and getattr(child, key) == val:
                     retlist.append(child)
@@ -179,3 +212,4 @@ def __str__(self):
     def __repr__(self):
         return '' % str(self.children)
 
+
diff --git a/moldesign/utils/classes.py b/moldesign/utils/classes.py
index e8e29b2..ba84f7a 100644
--- a/moldesign/utils/classes.py
+++ b/moldesign/utils/classes.py
@@ -137,6 +137,7 @@ class SortedCollection(object):
 
     TAKEN WITHOUT MODIFICATION FROM:
     https://code.activestate.com/recipes/577197-sortedcollection/
+    (EDIT: removed ``__reduce__`` - better behavior with __dict__ states)
 
     SortedCollection() is much easier to work with than using bisect() directly.
     It supports key functions like those use in sorted(), min(), and max().
@@ -201,7 +202,6 @@ class SortedCollection(object):
      ('bill', 'smith', 22),
      ('david', 'thomas', 32),
      ('roger', 'young', 30)]
-
     """
 
     def __init__(self, iterable=(), key=None):
@@ -249,9 +249,6 @@ def __repr__(self):
             getattr(self._given_key, '__name__', repr(self._given_key))
         )
 
-    def __reduce__(self):
-        return self.__class__, (self._items, self._given_key)
-
     def __contains__(self, item):
         k = self._key(item)
         i = bisect_left(self._keys, k)

From 6fbea135953355aa49728615a94c37ffabfd5cb0 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Sun, 28 Aug 2016 13:13:23 -0700
Subject: [PATCH 29/64] Lazily import PySCF for faster initial imports
 (addresses #78)

---
 moldesign/interfaces/pyscf_interface.py | 30 +++++++--------
 moldesign/models/pyscf.py               | 51 ++++++++++++++++---------
 2 files changed, 49 insertions(+), 32 deletions(-)

diff --git a/moldesign/interfaces/pyscf_interface.py b/moldesign/interfaces/pyscf_interface.py
index 34b3048..f934631 100644
--- a/moldesign/interfaces/pyscf_interface.py
+++ b/moldesign/interfaces/pyscf_interface.py
@@ -14,21 +14,7 @@
 from cStringIO import StringIO
 
 import numpy as np
-
-try:
-    from pyscf import gto, scf, mp, mcscf, ao2mo
-    import pyscf.grad
-    from pyscf.dft import numint
-except ImportError:
-    force_remote = True
-    gto = scf = mp = mcscf = ao2mo = numint = None
-except OSError as exc:  # TODO: on OSX, this does ... something
-    print 'WARNING: PySCF error on import - %s: %s' % (type(exc), exc)
-    print 'WARNING: Using containerized version of PySCF, not the local installation'
-    force_remote = True
-    gto = scf = mp = mcscf = ao2mo = numint = None
-else:
-    force_remote = False
+import imp
 
 import moldesign.units as u
 from moldesign import compute
@@ -36,8 +22,18 @@
 from moldesign import orbitals
 
 
+try:
+    imp.find_module('pyscf')
+except (ImportError, OSError) as exc:
+    print 'PySCF not installed; using remote docker container'
+    force_remote = True
+else:
+    force_remote = False
+
+
 def mol_to_pyscf(mol, basis, symmetry=None, charge=0, positions=None):
     """Convert an MDT molecule to a PySCF "Mole" object"""
+    from pyscf import gto
     pyscfmol = gto.Mole()
 
     positions = if_not_none(positions, mol.atoms.position)
@@ -91,6 +87,8 @@ def __call__(self, info):
 def get_eris_in_basis(basis, orbs):
     """ Get electron repulsion integrals transformed in (in form eri[i,j,k,l] = (ij|kl))
     """
+    from pyscf import ao2mo
+
     pmol = mol_to_pyscf(basis.wfn.molecule, basis=basis.basisname)
     eri = ao2mo.full(pmol, orbs.T, compact=True) * u.hartree
     eri.defunits_inplace()
@@ -112,6 +110,8 @@ def basis_values(mol, basis, coords, coeffs=None, positions=None):
         Array[length]: if ``coeffs`` is not passed, an array of basis fn values at each
                coordinate. Otherwise, a list of orbital values at each coordinate
     """
+    from pyscf.dft import numint
+
     # TODO: more than just create the basis by name ...
     pmol = mol_to_pyscf(mol, basis=basis.basisname, positions=positions)
     aovals = numint.eval_ao(pmol, np.ascontiguousarray(coords.value_in(u.bohr)))
diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index b513637..f7d6d9c 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -11,8 +11,7 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
-from __future__ import absolute_import  # prevent clashes between this module and the "pyscf"
-# package
+from __future__ import absolute_import  # prevent clashes between this and the "pyscf" package
 
 from cStringIO import StringIO
 
@@ -24,12 +23,6 @@
 from moldesign import uibase
 from moldesign.utils import DotDict, if_not_none
 
-if not force_remote:
-    from pyscf import scf, mp, mcscf
-    import pyscf.grad
-else:
-    scf = mp = mcscf = None
-
 
 def exports(o):
     __all__.append(o.__name__)
@@ -37,26 +30,50 @@ def exports(o):
 __all__ = []
 
 
+class LazyClassMap(object):
+    """ For lazily importing classes from modules (when there's a lot of import overhead)
+
+    Class names should be stored as their *absolute import strings* so that they can be imported
+    only when needed
+
+    Example:
+        >>> myclasses = LazyClassMap({'od': 'collections.OrderedDict'})
+        >>> myclasss['od']()
+        OrderedDict()
+    """
+    def __init__(self, mapping):
+        self.mapping = mapping
+
+    def __getitem__(self, key):
+        import importlib
+        fields = self.mapping[key].split('.')
+        cls = fields[-1]
+        modname = '.'.join(fields[:-1])
+        mod = importlib.import_module(modname)
+        return getattr(mod, cls)
+
+
 @exports
 class PySCFPotential(QMBase):
     DEFAULT_PROPERTIES = ['potential_energy',
                           'wfn',
                           'mulliken']
+
+    THEORIES = LazyClassMap({'hf': 'pyscf.scf.RHF', 'rhf': 'pyscf.scf.RHF',
+                             'uhf': 'pyscf.scf.UHF',
+                             'mcscf': 'pyscf.mcscf.CASSCF', 'casscf': 'pyscf.mcscf.CASSCF',
+                             'casci': 'pyscf.mcscf.CASCI',
+                             'mp2': 'mp.MP2'})
+
+    FORCE_CALCULATORS = LazyClassMap({'rhf': 'pyscf.grad.RHF', 'hf': 'pyscf.grad.RHF'})
+
     ALL_PROPERTIES = DEFAULT_PROPERTIES + ['eri_tensor',
                                            'forces',
                                            'nuclear_forces',
                                            'electronic_forces']
 
-    # TODO: need to store theory name (and basis name) synonyms
-    if scf is not None:  # shielding these from failed imports
-        THEORIES = {'hf': scf.RHF, 'rhf': scf.RHF,
-                    'uhf': scf.UHF,
-                    'mcscf': mcscf.CASSCF, 'casscf': mcscf.CASSCF,
-                    'casci': mcscf.CASCI,
-                    'mp2': mp.MP2}
-        FORCE_CALCULATORS = {'rhf': pyscf.grad.RHF, 'hf': pyscf.grad.RHF}
-
     NEEDS_REFERENCE = set('mcscf casscf casci mp2')
+
     FORCE_UNITS = u.hartree / u.bohr
 
     def __init__(self, **kwargs):

From a607d3033bf0ff289481ed622473133e54e5759e Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Sun, 28 Aug 2016 13:39:51 -0700
Subject: [PATCH 30/64] Add DFT (part of #33)

---
 moldesign/models/pyscf.py | 25 ++++++++++++++++++++++---
 1 file changed, 22 insertions(+), 3 deletions(-)

diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index f7d6d9c..e090fee 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -63,7 +63,8 @@ class PySCFPotential(QMBase):
                              'uhf': 'pyscf.scf.UHF',
                              'mcscf': 'pyscf.mcscf.CASSCF', 'casscf': 'pyscf.mcscf.CASSCF',
                              'casci': 'pyscf.mcscf.CASCI',
-                             'mp2': 'mp.MP2'})
+                             'mp2': 'pyscf.mp.MP2',
+                             'dft': 'pyscf.dft.RKS', 'rks': 'pyscf.dft.RKS', 'ks': 'pyscf.dft.RKS'})
 
     FORCE_CALCULATORS = LazyClassMap({'rhf': 'pyscf.grad.RHF', 'hf': 'pyscf.grad.RHF'})
 
@@ -72,7 +73,10 @@ class PySCFPotential(QMBase):
                                            'nuclear_forces',
                                            'electronic_forces']
 
-    NEEDS_REFERENCE = set('mcscf casscf casci mp2')
+    NAME_MAP = {'b3lyp':'b3lyp'}
+
+    NEEDS_REFERENCE = set('mcscf casscf casci mp2'.split())
+    NEEDS_FUNCTIONAL = set('dft rks ks uks'.split())
 
     FORCE_UNITS = u.hartree / u.bohr
 
@@ -236,19 +240,34 @@ def _build_theories(self):
             reference = self.THEORIES[scf_ref](self.pyscfmol)
             if 'scf_cycles' in self.params:
                 reference.max_cycle = self.params.scf_cycles
+
+            self._assign_functional(reference, scf_ref, self.params.get('functional', None))
             reference.callback = StatusLogger('%s/%s reference procedure:' % (scf_ref, self.params.basis),
                                               ['cycle', 'e_tot'], self.logger)
         else:
             reference = None
 
         theory = self.THEORIES[self.params.theory](self.pyscfmol)
+        self._assign_functional(theory,
+                                self.params.theory,
+                                self.params.get('functional', None))
         theory.callback = StatusLogger('%s/%s procedure:' % (self.params.theory, self.params.basis),
-                                          ['cycle', 'e_tot'], self.logger)
+                                       ['cycle', 'e_tot'],
+                                       self.logger)
 
         if 'scf_cycles' in self.params:
             theory.max_cycle = self.params.scf_cycles
         return theory, reference
 
+    def _assign_functional(self, kernel, theory, fname):
+        if theory in self.NEEDS_FUNCTIONAL:
+            if fname is not None:
+                kernel.xc = fname
+            else:
+                raise ValueError('No functional specified for reference theory "%s"' % theory)
+        elif fname is not None:
+            raise ValueError('Functional specified for non-DFT theory "%s"' % theory)
+
     def _get_ao_basis_functions(self):
         """ Convert pyscf basis functions into a list of atomic basis functions
 

From 399feff53a7a2d29225b3014e64bf1d5b835a480 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Sun, 28 Aug 2016 14:53:12 -0700
Subject: [PATCH 31/64] Add PySCF / MP2 methods and clean up implementation a
 bit

---
 moldesign/models/pyscf.py | 110 ++++++++++++++++++++++----------------
 1 file changed, 65 insertions(+), 45 deletions(-)

diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index e090fee..cc026d9 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -15,13 +15,12 @@
 
 from cStringIO import StringIO
 
-from moldesign import orbitals
 from moldesign import units as u, compute, orbitals
 from moldesign.interfaces.pyscf_interface import force_remote, mol_to_pyscf, \
     StatusLogger, SPHERICAL_NAMES
 from .base import QMBase
 from moldesign import uibase
-from moldesign.utils import DotDict, if_not_none
+from moldesign.utils import DotDict
 
 
 def exports(o):
@@ -73,10 +72,11 @@ class PySCFPotential(QMBase):
                                            'nuclear_forces',
                                            'electronic_forces']
 
-    NAME_MAP = {'b3lyp':'b3lyp'}
+    NAME_MAP = {'b3lyp': 'b3lyp'}
 
     NEEDS_REFERENCE = set('mcscf casscf casci mp2'.split())
     NEEDS_FUNCTIONAL = set('dft rks ks uks'.split())
+    IS_SCF = set('rhf uhf hf casscf mcscf dft rks ks'.split())
 
     FORCE_UNITS = u.hartree / u.bohr
 
@@ -107,25 +107,65 @@ def calculate(self, requests=None, guess=None):
         else:
             dm0 = None
         self.prep(force=True)  # rebuild every time
+
+        # Compute reference WFN
+        refobj = self.pyscfmol
+        if self.params.theory in self.NEEDS_REFERENCE:
+            reference = self._build_theory(self.params.get('reference', 'rhf'),
+                                           refobj)
+            kernel, failures = self._converge(reference, dm0=dm0)
+            refobj = self.reference = kernel
+            kwargs = {}
+        else:
+            self.reference = None
+
+        # Compute WFN
+        theory = self._build_theory(self.params['theory'],
+                                    refobj)
+        if self.params['theory'] not in self.IS_SCF:
+            theory.kernel()
+            self.kernel = theory
+        else:
+            self.kernel, failures = self._converge(theory, **kwargs)
+
+        # Compute forces
+        if do_forces:
+            grad = force_calculator(self.kernel)
+        else:
+            grad = None
+
+        return self._get_properties(self.reference, self.kernel, grad)
+
+    def _get_properties(self, ref, kernel, grad):
+        """ Analyze calculation results and return molecular properties
+
+        Args:
+            ref (pyscf.Kernel): Reference kernel (can be None)
+            kernel (pyscf.Kernel): Theory kernel
+            grad (pyscf.Gradient): Gradient calculation
+
+        Returns:
+            dict: Molecular property names and values
+        """
         result = {}
 
-        # Compute wfn (with reference, if required)
-        if self.reference:
-            kernel, failures = self._converge(self.reference, dm0=dm0)
-            result['reference_energy'] = (kernel.e_tot * u.hartree).defunits()
-            # TODO: These objects can't be pickled ... need to fix that.
-            # result['_converged_kernel'] = kernel
-            # result['_convergence_failures'] = failures
-        kernel, failures = self._converge(self.kernel, dm0=dm0)
-        result['potential_energy'] = (kernel.e_tot * u.hartree).defunits()
-        # result['_converged_kernel'] = kernel
-        # result['_convergence_failures'] = failures
-
-        # A little bit of wfn analysis
         if self.reference is not None:
-            orb_calc = self.reference
+            result['reference_energy'] = (ref.e_tot*u.hartree).defunits()
+            # TODO: check sign on correlation energy. Is this true for anything besides MP2?
+            result['correlation_energy'] = (kernel.e_corr *u.hartree).defunits()
+            result['potential_energy'] = result['correlation_energy'] + result['reference_energy']
+            orb_calc = ref
         else:
-            orb_calc = self.kernel
+            result['potential_energy'] = (kernel.e_tot*u.hartree).defunits()
+            orb_calc = kernel
+
+        if grad is not None:
+            f_e = -1.0 * grad.grad_elec() * self.FORCE_UNITS
+            f_n = -1.0 * grad.grad_nuc() * self.FORCE_UNITS
+            result['electronic_forces'] = f_e.defunits()
+            result['nuclear_forces'] = f_n.defunits()
+            result['forces'] = result['electronic_forces'] + result['nuclear_forces']
+
         ao_matrices = self._get_ao_matrices(orb_calc)
         scf_matrices = self._get_scf_matrices(orb_calc, ao_matrices)
         ao_pop, atom_pop = orb_calc.mulliken_pop(verbose=-1)
@@ -153,15 +193,6 @@ def calculate(self, requests=None, guess=None):
             cmos.append(orbitals.Orbital(coeffs, wfn=el_state, occupation=occ))
         el_state.add_orbitals(cmos, orbtype='canonical')
 
-        # Calculate the forces
-        if do_forces:
-            g = force_calculator(self.kernel)
-            f_e = -1.0 * g.grad_elec() * self.FORCE_UNITS
-            f_n = -1.0 * g.grad_nuc() * self.FORCE_UNITS
-            result['electronic_forces'] = f_e.defunits()
-            result['nuclear_forces'] = f_n.defunits()
-            result['forces'] = result['electronic_forces'] + result['nuclear_forces']
-
         # Return the result
         result['wfn'] = el_state
         self.last_el_state = el_state
@@ -173,7 +204,6 @@ def prep(self, force=False):
         # TODO: spin, isotopic mass, symmetry
         if self._prepped and not force: return
         self.pyscfmol = self._build_mol()
-        self.kernel, self.reference = self._build_theories()
         self._prepped = True
 
     def _build_mol(self):
@@ -234,30 +264,20 @@ def _converge(self, method, dm0=None):
 
         raise orbitals.ConvergenceError(method)
 
-    def _build_theories(self):
-        if self.params.theory in self.NEEDS_REFERENCE:
-            scf_ref = if_not_none(self.params.scf_reference, 'rhf')
-            reference = self.THEORIES[scf_ref](self.pyscfmol)
-            if 'scf_cycles' in self.params:
-                reference.max_cycle = self.params.scf_cycles
-
-            self._assign_functional(reference, scf_ref, self.params.get('functional', None))
-            reference.callback = StatusLogger('%s/%s reference procedure:' % (scf_ref, self.params.basis),
-                                              ['cycle', 'e_tot'], self.logger)
-        else:
-            reference = None
+    def _build_theory(self, name, refobj):
+        theory = self.THEORIES[name](refobj)
 
-        theory = self.THEORIES[self.params.theory](self.pyscfmol)
-        self._assign_functional(theory,
-                                self.params.theory,
-                                self.params.get('functional', None))
         theory.callback = StatusLogger('%s/%s procedure:' % (self.params.theory, self.params.basis),
                                        ['cycle', 'e_tot'],
                                        self.logger)
 
         if 'scf_cycles' in self.params:
             theory.max_cycle = self.params.scf_cycles
-        return theory, reference
+
+        if 'functional' in self.params:
+            self._assign_functional(theory, name, self.params.get('functional', None))
+
+        return theory
 
     def _assign_functional(self, kernel, theory, fname):
         if theory in self.NEEDS_FUNCTIONAL:

From 5715f525d5160f66192c061cbb8937826b70935b Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Sun, 28 Aug 2016 15:59:42 -0700
Subject: [PATCH 32/64] Get method configuration UI working for QM methods

---
 moldesign/models/base.py          |  8 ++++----
 moldesign/models/models.py        | 33 +++++++++++++++++++++++++++++++
 moldesign/parameters.py           | 13 +++++++++---
 moldesign/widgets/configurator.py |  3 ++-
 4 files changed, 49 insertions(+), 8 deletions(-)

diff --git a/moldesign/models/base.py b/moldesign/models/base.py
index db76630..c674c5d 100644
--- a/moldesign/models/base.py
+++ b/moldesign/models/base.py
@@ -16,7 +16,6 @@
 
 import moldesign as mdt
 from moldesign import units as u
-from moldesign.parameters import mm_model_parameters as mmp, qm_model_parameters as qmp
 from moldesign.method import Method
 
 
@@ -123,7 +122,8 @@ def prep(self):
 class MMBase(EnergyModelBase):
     """Common interface for molecular mechanics"""
 
-    PARAMETERS = EnergyModelBase.PARAMETERS + mmp.values()
+    PARAMETERS = (EnergyModelBase.PARAMETERS +
+                  mdt.parameters.mm_model_parameters.values())
 
     def __init__(self, *args, **kwargs):
         super(MMBase, self).__init__(*args, **kwargs)
@@ -133,6 +133,8 @@ def __init__(self, *args, **kwargs):
 class QMBase(EnergyModelBase):
     """Common interface for quantum mechanics"""
 
+    PARAMETERS = mdt.parameters.qm_model_parameters.values()
+
     DEFAULT_PROPERTIES = ['potential_energy',
                           'nuclear_repulsion',
                           'dipole_moment',
@@ -141,8 +143,6 @@ class QMBase(EnergyModelBase):
     ALL_PROPERTIES = DEFAULT_PROPERTIES
     # properties will be a pretty long list for most packages
 
-    PARAMETERS = qmp.values()
-
     def set_wfn_guess(self):
         raise NotImplementedError
 
diff --git a/moldesign/models/models.py b/moldesign/models/models.py
index f4ec389..9411f52 100644
--- a/moldesign/models/models.py
+++ b/moldesign/models/models.py
@@ -13,15 +13,48 @@
 # limitations under the License.
 # TODO: look into http://molmod.github.io/
 
+"""
+"Generic" energy models - models that can be specified directly by name, without worrying about
+which specific implementation is used.
+
+Currently, everything here is an alias. However, more complicated logic (including runtime
+dispatch) may be used to determine the best implementation in a given situation
+"""
+
 from . import PySCFPotential
+from . import OpenMMPotential
+
 
 def exports(o):
     __all__.append(o.__name__)
     return o
 __all__ = []
 
+
+##################
+# ForceField
+@exports
+def ForceField(**kwargs):
+    return OpenMMPotential(**kwargs)
+
+
+##################
+# QM generics
 @exports
 def RHF(**kwargs):
     return PySCFPotential(theory='rhf', **kwargs)
 
 
+@exports
+def DFT(**kwargs):
+    return PySCFPotential(theory='dft', **kwargs)
+
+
+@exports
+def B3LYP(**kwargs):
+    return PySCFPotential(theory='dft', funtional='b3lyp', **kwargs)
+
+
+@exports
+def MP2(**kwargs):
+    return PySCFPotential(theory='mp2', **kwargs)
diff --git a/moldesign/parameters.py b/moldesign/parameters.py
index 36a310e..856d494 100644
--- a/moldesign/parameters.py
+++ b/moldesign/parameters.py
@@ -78,8 +78,7 @@ def named_dict(l):
 
 FORCEFIELDS = []
 PERIODICITIES = [False, 'box']
-QMTHEORIES = []
-BASISSETS = []
+
 
 mm_model_parameters = named_dict([
     Parameter('cutoff', 'Cutoff for nonbonded interactions', default=1.0*u.nm, type=u.nm),
@@ -97,10 +96,18 @@ def named_dict(l):
     Parameter('periodic', 'Periodicity', default=False, choices=PERIODICITIES)
 ])
 
+
+QMTHEORIES = ['rhf', 'rks', 'mp2', 'casscf', 'casci' 'fci']
+BASISSETS = ['3-21g', '4-31g', '6-31g', '6-31g*', '6-31g**',
+             '6-311g', '6-311g*', '6-311g+', '6-311g*+',
+             'sto-3g', 'sto-6g', 'minao', 'weigend',
+             'dz' 'dzp', 'dtz', 'dqz',
+             'aug-cc-pvdz', 'aug-cc-pvtz', 'aug-cc-pvqz']
+
 qm_model_parameters = named_dict([
     Parameter('theory', 'QM theory', choices=QMTHEORIES),
     Parameter('multiplicity', 'Spin multiplicity', default=1, type=int),
-    Parameter('basis_set', 'Basis set', choices=BASISSETS),
+    Parameter('basis', 'Basis set', choices=BASISSETS),
     Parameter('symmetry',  default=None, choices=[None, 'Auto', 'Loose']),
     Parameter('wfn_guess', 'Starting guess method:', default='huckel',
               choices=['huckel', 'guess']
diff --git a/moldesign/widgets/configurator.py b/moldesign/widgets/configurator.py
index ab2492c..cbbe4b2 100644
--- a/moldesign/widgets/configurator.py
+++ b/moldesign/widgets/configurator.py
@@ -74,7 +74,8 @@ def __init__(self, paramlist, paramdefs, title=None):
     def reset_values(self, *args):
         reset_params = set()
         for name, value in self.paramlist.iteritems():
-            self.selectors[name].selector.value = value
+            if value is not None:
+                self.selectors[name].selector.value = value
             reset_params.add(name)
 
         for paramdef in self.paramdefs:

From 77b3d31f5c60558379d272c921b2214b914ae47b Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 30 Aug 2016 09:01:30 -0700
Subject: [PATCH 33/64] Add lazy importing for simtk/openmm

---
 moldesign/integrators/openmm.py |  9 ++++--
 moldesign/interfaces/openmm.py  | 55 +++++++++++++++++++--------------
 moldesign/models/openmm.py      | 49 +++++++++++++++++------------
 moldesign/molecules/residue.py  |  4 +--
 4 files changed, 69 insertions(+), 48 deletions(-)

diff --git a/moldesign/integrators/openmm.py b/moldesign/integrators/openmm.py
index 763a045..5732d16 100644
--- a/moldesign/integrators/openmm.py
+++ b/moldesign/integrators/openmm.py
@@ -16,7 +16,7 @@
 
 from moldesign import units as u
 from moldesign import compute
-from moldesign.interfaces.openmm import OpenMMPickleMixin, force_remote, MdtReporter, pint2simtk, mm
+from moldesign.interfaces.openmm import force_remote, MdtReporter, pint2simtk, OpenMMPickleMixin
 
 from .base import IntegratorBase, LangevinBase
 
@@ -85,14 +85,17 @@ def _attach_reporters(self):
 @exports
 class OpenMMVerlet(OpenMMBaseIntegrator):
     def get_openmm_integrator(self):
-        integrator = mm.VerletIntegrator(pint2simtk(self.params.timestep))
+        from simtk import openmm
+        integrator = openmm.VerletIntegrator(pint2simtk(self.params.timestep))
         return integrator
 
 
 @exports
 class OpenMMLangevin(LangevinBase, OpenMMBaseIntegrator):
     def get_openmm_integrator(self):
-        integrator = mm.LangevinIntegrator(
+        from simtk import openmm
+
+        integrator = openmm.LangevinIntegrator(
             pint2simtk(self.params.temperature),
             pint2simtk(self.params.collision_rate),
             pint2simtk(self.params.timestep))
diff --git a/moldesign/interfaces/openmm.py b/moldesign/interfaces/openmm.py
index 783a789..8265d01 100644
--- a/moldesign/interfaces/openmm.py
+++ b/moldesign/interfaces/openmm.py
@@ -12,31 +12,24 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 import itertools
+import imp
 
 import numpy as np
 
 import pyccc
+import moldesign as mdt
 from moldesign.utils import from_filepath
+from moldesign import units as u
+from moldesign import compute
 
 try:
-    import simtk.openmm as mm
-    from simtk import unit as stku
-    from simtk.openmm import app
-except ImportError:
-    mm = stku = app = None
+    imp.find_module('pyscf')
+except (ImportError, OSError) as exc:
+    print 'PySCF not installed; using remote docker container'
     force_remote = True
 else:
     force_remote = False
 
-from pyccc import LocalFile
-
-import moldesign as mdt
-from moldesign import units as u
-
-from moldesign import compute
-
-from moldesign.molecules import Trajectory, Molecule
-
 
 class OpenMMPickleMixin(object):
     def __getstate__(self):
@@ -48,6 +41,7 @@ def __getstate__(self):
         return mystate
 
     def __setstate__(self, state):
+        from simtk.openmm import app
         if 'sim_args' in state:
             assert 'sim' not in state
             args = state.pop('sim_args')
@@ -55,12 +49,12 @@ def __setstate__(self, state):
         self.__dict__.update(state)
 
 
-# This class needs special treatment because it inherits from an
-# openmm class, but OpenMM may not be present in the user's environment
-if force_remote:
-    MdtReporter = None
-else:
-    class MdtReporter(app.StateDataReporter):
+# This is a factory for the MdtReporter class. It's here so that we don't have to import simtk.openmm.app
+# at the module level
+def MdtReporter(mol, report_interval):
+    from simtk.openmm.app import StateDataReporter
+
+    class MdtReporter(StateDataReporter):
         """
         We'll use this class to capture all the information we need about a trajectory
         It's pretty basic - the assumption is that there will be more processing on the client side
@@ -70,7 +64,7 @@ class MdtReporter(app.StateDataReporter):
         def __init__(self, mol, report_interval):
             self.mol = mol
             self.report_interval = report_interval
-            self.trajectory = Trajectory(mol)
+            self.trajectory = mdt.Trajectory(mol)
             self.annotation = None
             self._row_format = ("{:<%d}" % 10) + 3*("{:>%d}" % self.LEN)
             self._printed_header = False
@@ -133,6 +127,8 @@ def describeNextReport(self, simulation):
             steps = self.report_interval - simulation.currentStep % self.report_interval
             return (steps, True, True, True, True)
 
+    return MdtReporter(mol, report_interval)
+
 
 PINT_NAMES = {'mole': u.avogadro,
               'degree': u.degrees,
@@ -146,6 +142,8 @@ def simtk2pint(quantity, flat=False):
     :param quantity:
     :param flat: if True, flatten 3xN arrays to 3N
     """
+    from simtk import unit as stku
+
     mag = quantity._value
 
     if quantity.unit == stku.radian:
@@ -170,6 +168,8 @@ def pint2simtk(quantity):
     Note SimTK appears limited, esp for energy units. May need to have pint convert
     to SI first
     """
+    from simtk import unit as stku
+
     SIMTK_NAMES = {'ang': stku.angstrom,
                    'fs': stku.femtosecond,
                    'nm': stku.nanometer,
@@ -187,6 +187,8 @@ def pint2simtk(quantity):
 
 @compute.runsremotely(enable=force_remote)
 def _amber_to_mol(prmtop_file, inpcrd_file):
+    from simtk.openmm import app
+
     prmtop = from_filepath(app.AmberPrmtopFile, prmtop_file)
     inpcrd = from_filepath(app.AmberInpcrdFile, inpcrd_file)
 
@@ -199,9 +201,9 @@ def _amber_to_mol(prmtop_file, inpcrd_file):
 if force_remote:
     def amber_to_mol(prmtop_file, inpcrd_file):
         if not isinstance(prmtop_file, pyccc.FileContainer):
-            prmtop_file = LocalFile(prmtop_file)
+            prmtop_file = pyccc.LocalFile(prmtop_file)
         if not isinstance(inpcrd_file, pyccc.FileContainer):
-            inpcrd_file = LocalFile(inpcrd_file)
+            inpcrd_file = pyccc.LocalFile(inpcrd_file)
         return _amber_to_mol(prmtop_file, inpcrd_file)
 else:
     amber_to_mol = _amber_to_mol
@@ -219,6 +221,8 @@ def topology_to_mol(topo, name=None, positions=None, velocities=None, assign_bon
              do not store bond orders)
 
     """
+    from simtk import unit as stku
+
     # Atoms
     atommap = {}
     newatoms = []
@@ -276,7 +280,7 @@ def topology_to_mol(topo, name=None, positions=None, velocities=None, assign_bon
     if name is None:
         name = 'Unnamed molecule from OpenMM'
 
-    newmol = Molecule(newatoms, bond_graph=bonds, name=name)
+    newmol = mdt.Molecule(newatoms, bond_graph=bonds, name=name)
 
     if assign_bond_orders:
         for residue in newmol.residues:
@@ -298,6 +302,8 @@ def mol_to_topology(mol):
         simtk.openmm.app.Topology: topology of the molecule
 
     """
+    from simtk.openmm import app
+
     top = app.Topology()
     chainmap = {chain: top.addChain(chain.name) for chain in mol.chains}
     resmap = {res: top.addResidue(res.resname, chainmap[res.chain], str(res.pdbindex))
@@ -314,5 +320,6 @@ def mol_to_topology(mol):
 
 
 def mol_to_modeller(mol):
+    from simtk.openmm import app
     return app.Modeller(mol_to_topology(mol), pint2simtk(mol.positions))
 
diff --git a/moldesign/models/openmm.py b/moldesign/models/openmm.py
index 4e87231..98904c4 100644
--- a/moldesign/models/openmm.py
+++ b/moldesign/models/openmm.py
@@ -80,6 +80,7 @@ def prep(self, force=False):
         This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
         there's a new integrator
         """
+        from simtk.openmm import app
 
         # TODO: automatically set _prepped to false if the model or integration parameters change
         if not force:
@@ -92,7 +93,7 @@ def prep(self, force=False):
             integrator = self.mol.integrator.get_openmm_integrator()
 
         self._set_constraints()
-        self.sim = opm.app.Simulation(self.mm_topology, self.mm_system, integrator)
+        self.sim = app.Simulation(self.mm_topology, self.mm_system, integrator)
         self._prepped = True
         print 'Created OpenMM kernel (Platform: %s)' % self.sim.context.getPlatform().getName()
         self._prep_integrator = self.mol.integrator
@@ -191,8 +192,8 @@ def _set_constraints(self):
             elif constraint.desc == 'distance':
                 self.mol.assert_atom(constraint.a1)
                 self.mol.assert_atom(constraint.a2)
-                system.addConstraint(constraint.a1,
-                                     constraint.a2,
+                system.addConstraint(constraint.a1.index,
+                                     constraint.a2.index,
                                      opm.pint2simtk(constraint.value))
 
             else:
@@ -218,13 +219,17 @@ def _set_constraints(self):
 
     @staticmethod
     def _make_dummy_integrator():
-        return opm.mm.VerletIntegrator(2.0 * opm.stku.femtoseconds)
+        from simtk import unit as stku
+        from simtk import openmm
+        return openmm.VerletIntegrator(2.0 * stku.femtoseconds)
 
     def _create_system(self):
+        from simtk.openmm import app
+
         # Parse the stored PRMTOP file if it's available
         if ('amber_params' in self.mol.ff) and not hasattr(self, 'mm_prmtop'):
             print 'Parsing stored PRMTOP file: %s' % self.mol.ff.amber_params.prmtop
-            self.mm_prmtop = from_filepath(opm.app.AmberPrmtopFile,
+            self.mm_prmtop = from_filepath(app.AmberPrmtopFile,
                                            self.mol.ff.amber_params.prmtop)
 
         # Create the OpenMM system
@@ -276,11 +281,14 @@ def _get_system_params(self):
         """ Translates the spec from MMBase into system parameter keywords for createSystem
         """
         # need cmm motion
-        nonbonded_names = {'nocutoff': opm.app.NoCutoff,
-                           'ewald': opm.app.Ewald,
-                           'pme': opm.app.PME,
-                           'cutoff': opm.app.CutoffPeriodic if self.params.periodic else opm.app.CutoffNonPeriodic}
-        implicit_solvent_names = {'obc': opm.app.OBC2}
+        from simtk.openmm import app
+        nonbonded_names = {'nocutoff': app.NoCutoff,
+                           'ewald': app.Ewald,
+                           'pme': app.PME,
+                           'cutoff': app.CutoffPeriodic if self.params.periodic else app.CutoffNonPeriodic}
+        implicit_solvent_names = {'obc': app.OBC2,
+                                  'obc1': app.OBC1,
+                                  None: None}
 
         system_params = dict(nonbondedMethod=nonbonded_names[self.params.nonbonded],
                              nonbondedCutoff=opm.pint2simtk(self.params.cutoff),
@@ -292,17 +300,20 @@ def _get_system_params(self):
             if self.mol.integrator.params.get('constrain_water', False):
                 system_params['rigidWater'] = True
             if self.mol.integrator.params.get('constrain_hbonds', False):
-                system_params['constraints'] = opm.app.HBonds
+                system_params['constraints'] = app.HBonds
 
         return system_params
 
 
 def list_openmmplatforms():
-    return [opm.mm.Platform.getPlatform(ip).getName()
-            for ip in xrange(opm.mm.Platform.getNumPlatforms())]
+    from simtk import openmm
+    return [openmm.Platform.getPlatform(ip).getName()
+            for ip in xrange(openmm.Platform.getNumPlatforms())]
 
 
 def _system_to_forcefield(system, mol):
+    from simtk import openmm
+
     # TODO: 1-4 bond rules
     # TODO: constraints
     forces = system.getForces()
@@ -311,7 +322,7 @@ def _system_to_forcefield(system, mol):
     ljparameters = {}
 
     for f in forces:
-        if type(f) == opm.mm.HarmonicBondForce:
+        if type(f) == openmm.HarmonicBondForce:
             for ibond in xrange(f.getNumBonds()):
                 i1, i2, d0, k = f.getBondParameters(ibond)
                 bond = ff.HarmonicBondTerm(mol.atoms[i1], mol.atoms[i2],
@@ -319,7 +330,7 @@ def _system_to_forcefield(system, mol):
                                            opm.simtk2pint(d0))
                 bonds.append(bond)
 
-        elif type(f) == opm.mm.HarmonicAngleForce:
+        elif type(f) == openmm.HarmonicAngleForce:
             for iangle in xrange(f.getNumAngles()):
                 i1, i2, i3, t0, k = f.getAngleParameters(iangle)
                 angle = ff.HarmonicAngleTerm(mol.atoms[i1], mol.atoms[i2], mol.atoms[i3],
@@ -327,7 +338,7 @@ def _system_to_forcefield(system, mol):
                                              opm.simtk2pint(t0))
                 angles.append(angle)
 
-        elif type(f) == opm.mm.PeriodicTorsionForce:
+        elif type(f) == openmm.PeriodicTorsionForce:
             for itorsion in xrange(f.getNumTorsions()):
                 i1, i2, i3, i4, n, t0, v_n = f.getTorsionParameters(itorsion)
                 torsion = ff.PeriodicTorsionTerm(mol.atoms[i1], mol.atoms[i2], mol.atoms[i3], mol.atoms[i4],
@@ -335,7 +346,7 @@ def _system_to_forcefield(system, mol):
                                                  opm.simtk2pint(t0))
                 dihedrals.append(torsion)
 
-        elif type(f) == opm.mm.NonbondedForce:
+        elif type(f) == openmm.NonbondedForce:
             for i, atom in enumerate(mol.atoms):
                 q, sigma, epsilon = f.getParticleParameters(i)
                 charges[atom] = opm.simtk2pint(q)
@@ -343,10 +354,10 @@ def _system_to_forcefield(system, mol):
                                                              opm.simtk2pint(sigma),
                                                              opm.simtk2pint(epsilon))
 
-        elif type(f) == opm.mm.CMMotionRemover:
+        elif type(f) == openmm.CMMotionRemover:
             continue
 
-        elif type(f) == opm.mm.GBSAOBCForce:
+        elif type(f) == openmm.GBSAOBCForce:
             continue
 
     ffparams = ff.FFParameters(bonds, angles, dihedrals, charges, ljparameters)
diff --git a/moldesign/molecules/residue.py b/moldesign/molecules/residue.py
index 51ac0e7..e00ed11 100644
--- a/moldesign/molecules/residue.py
+++ b/moldesign/molecules/residue.py
@@ -70,11 +70,11 @@ def add(self, atom, key=None):
         else:
             assert atom.chain == self.chain, "Atom's chain does not match residue's chain"
 
-        if key is not None or atom.name not in self:
+        if key is not None or atom.name not in self.children:
             return super(Residue, self).add(atom, key=key)
         else:
             return super(Residue, self).add(atom, key='%s%s' % (atom.name, len(self)))
-    add.__doc__ = Entity.__doc__
+    add.__doc__ = Entity.add.__doc__
 
     @property
     def is_n_terminal(self):

From 635191b981511b92001f133062703c358e6ff5d9 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 30 Aug 2016 09:36:22 -0700
Subject: [PATCH 34/64] Import PDBFixer lazily #78

---
 moldesign/_tests/test_imports.py           |  9 ++++++++
 moldesign/interfaces/openmm.py             |  4 ++--
 moldesign/interfaces/pdbfixer_interface.py | 24 ++++++++++++++--------
 moldesign/models/pyscf.py                  |  3 +--
 4 files changed, 27 insertions(+), 13 deletions(-)
 create mode 100644 moldesign/_tests/test_imports.py

diff --git a/moldesign/_tests/test_imports.py b/moldesign/_tests/test_imports.py
new file mode 100644
index 0000000..74327f9
--- /dev/null
+++ b/moldesign/_tests/test_imports.py
@@ -0,0 +1,9 @@
+import pytest
+import sys
+
+
+def test_lazy_imports():
+    import moldesign
+
+    for mod in 'simtk simtk.openmm pyscf pdbfixer':
+        assert mod not in sys.modules
\ No newline at end of file
diff --git a/moldesign/interfaces/openmm.py b/moldesign/interfaces/openmm.py
index 8265d01..7659aad 100644
--- a/moldesign/interfaces/openmm.py
+++ b/moldesign/interfaces/openmm.py
@@ -23,9 +23,9 @@
 from moldesign import compute
 
 try:
-    imp.find_module('pyscf')
+    imp.find_module('simtk.openmm')
 except (ImportError, OSError) as exc:
-    print 'PySCF not installed; using remote docker container'
+    print 'OpenMM could not be imported; using remote docker container'
     force_remote = True
 else:
     force_remote = False
diff --git a/moldesign/interfaces/pdbfixer_interface.py b/moldesign/interfaces/pdbfixer_interface.py
index 65779d0..243f938 100644
--- a/moldesign/interfaces/pdbfixer_interface.py
+++ b/moldesign/interfaces/pdbfixer_interface.py
@@ -12,15 +12,10 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+import imp
+
 import numpy as np
 
-try:
-    import pdbfixer as pf
-except ImportError:
-    force_remote = True
-    pf = None
-else:
-    force_remote = False
 
 import moldesign as mdt
 from moldesign import units as u
@@ -28,6 +23,14 @@
 
 from . import openmm as opm
 
+try:
+    imp.find_module('pdbfixer')
+except (ImportError, OSError) as exc:
+    print 'PDBFixer could not be imported; using remote docker container'
+    force_remote = True
+else:
+    force_remote = False
+
 
 @compute.runsremotely(enable=force_remote)
 def add_hydrogen(mol, pH=7.4):
@@ -75,6 +78,8 @@ def add_water(mol, min_box_size=None, padding=None,
     Returns:
         moldesign.Molecule: new Molecule object containing both solvent and solute
     """
+    import pdbfixer
+
     if padding is None and min_box_size is None:
         raise ValueError('Solvate arguments: must pass padding or min_box_size or both.')
 
@@ -107,7 +112,7 @@ def add_water(mol, min_box_size=None, padding=None,
     # TODO: this is like 10 bad things at once. Should probably submit a
     #       PR to PDBFixer to make this a public staticmethod instead of a private instancemethod
     #       Alternatively, PR to create Fixers directly from Topology objs
-    ff = pf.PDBFixer.__dict__['_createForceField'](None, modeller.getTopology(), True)
+    ff = pdbfixer.PDBFixer.__dict__['_createForceField'](None, modeller.getTopology(), True)
 
     modeller.addSolvent(ff,
                         boxSize=opm.pint2simtk(boxsize),
@@ -123,8 +128,9 @@ def add_water(mol, min_box_size=None, padding=None,
 
 
 def _get_fixer(mol):
+    import pdbfixer
     mol.write('/tmp/tmp.pdb', format='pdb')
-    fixer = pf.PDBFixer('/tmp/tmp.pdb')
+    fixer = pdbfixer.PDBFixer('/tmp/tmp.pdb')
     return fixer
 
 def _get_mol(f):
diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index cc026d9..51e2db4 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -115,7 +115,6 @@ def calculate(self, requests=None, guess=None):
                                            refobj)
             kernel, failures = self._converge(reference, dm0=dm0)
             refobj = self.reference = kernel
-            kwargs = {}
         else:
             self.reference = None
 
@@ -126,7 +125,7 @@ def calculate(self, requests=None, guess=None):
             theory.kernel()
             self.kernel = theory
         else:
-            self.kernel, failures = self._converge(theory, **kwargs)
+            self.kernel, failures = self._converge(theory, dm0=dm0)
 
         # Compute forces
         if do_forces:

From b928c9ef57aff3d4c0307b5467723505d2965ec0 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 2 Sep 2016 16:10:44 -0700
Subject: [PATCH 35/64] Revamp parameters - add dependencies, ordering, and
 more QM parameter support

---
 moldesign/method.py               |  5 ++
 moldesign/parameters.py           | 98 ++++++++++++++++++++++++-------
 moldesign/uibase/components.py    | 23 +++++++-
 moldesign/utils/classes.py        | 30 ++++++++++
 moldesign/widgets/configurator.py | 50 +++++++++-------
 5 files changed, 163 insertions(+), 43 deletions(-)

diff --git a/moldesign/method.py b/moldesign/method.py
index d36c046..2a2155c 100644
--- a/moldesign/method.py
+++ b/moldesign/method.py
@@ -33,6 +33,11 @@ class Method(object):
     """ list: list of Parameters that can be used to configure this method
     """
 
+    PARAM_SUPPORT = {}
+    """ Mapping(str, list): List of supported values for parameters (if a parameter is not found,
+     it's assumed that all possible values are supported)
+    """
+
     def __reduce__(self):
         return _make_method, (self.__class__, self.params, self.mol)
 
diff --git a/moldesign/parameters.py b/moldesign/parameters.py
index 856d494..d9dc4d1 100644
--- a/moldesign/parameters.py
+++ b/moldesign/parameters.py
@@ -18,9 +18,10 @@
 These are used to standardize our interfaces to other codes, and automatically generate interactive
 notebook interfaces to configure various techniques.
 """
+import operator as op
 
 from moldesign import units as u
-from moldesign.utils import if_not_none, DotDict
+from moldesign import utils
 
 
 class ForceField(object):
@@ -35,27 +36,56 @@ class SymmetryGroup(object):
     """Generalized symmetry type (blank for now)"""
 
 
+def isin(a, b): return a in b
+
+
+class WhenParam(object):
+    def __init__(self, parameter, operator, checkval):
+        self.operator = operator
+        self.parameter = parameter
+        self.checkval = checkval
+
+    def __call__(self, paramset):
+        """Returns:
+            bool: True if the parameter is releveant, false otherwise
+        """
+        #TODO: anything relevant to an irrelevant parameter is also irrelevant
+        return self.operator(paramset[self.parameter], self.checkval)
+
+
 class Parameter(object):
+    """ A generic parameter for a computational method
+
+    Args:
+        name (str): the arguments name (this is also its key in the method's ``params`` dictionary)
+        short_description (str): A more readable description of about 100 characters
+        type: The type of the param, including units if applicable.
+            This may be a type (``int``, ``str``, etc.); if the quantity has physical units, you may
+            also pass an example of this quantity (e.g., ``1.0 * units.angstrom``)
+        default: the default value, or None if the user is required to set this parameter manually
+        choices (list): A list of allowable values for the parameter
+        help_url (str): URL for detailed help (not currently implemented)
+        relevance (WhenParam): specifies when a given parameter will affect the dynamics
+
+    Examples:
+        >>> Parameter('timestep', 'Dynamics timestep', type=1.0*u.fs, default=2.0*u.fs)
+        
+        >>> Parameter('functional', 'DFT XC functional', choices=['b3lyp', 'pbe0'],
+        >>>           relevance=WhenParam('theory', op.eq, 'rks'))
+        
+    """
     def __init__(self, name,
                  short_description=None,
                  type=None,
                  default=None,
                  choices=None,
-                 select_multiple=False,
-                 help_url=None):
-        """
-        A method's parameter
-        :param default: the default value. If this does not match any spec in choices, it must be set.
-        :param choices: A list of allowable values for the parameter
-        :param types: a list of types for the parameter (does not check choices if parameter is one of these types)
-        :param number: Number of values (>1 should be passed in list). '+' indicates arbitrary list size
-        :return:
-        """
+                 help_url=None,
+                 relevance=None):
         self.name = name
-        self.displayname = if_not_none(short_description, name)
+        self.displayname = utils.if_not_none(short_description, name)
         self.value = None
         self.default = default
-        self.choices = if_not_none(choices, [])
+        self.choices = utils.if_not_none(choices, [])
         self.type = type
         self.help_url = help_url
         if isinstance(type, u.MdtQuantity):
@@ -65,12 +95,25 @@ def __init__(self, name,
             self.units = type
         else:
             self.units = None
-        self.select_multiple = select_multiple
+        self.relevance = relevance
+
+    def __str__(self):
+        s = '%s "%s", type: %s' % (type(self).__name__, self.name, self.type.__name__)
+        if self.units is not None:
+            s += ', units: %s' % self.units
+        return s
+
+    def __repr__(self):
+        try:
+            return '<%s>' % self
+        except:
+            return '<%s at %x - exc in __repr__>' % (type(self), id(self))
+
 
 
 # TODO - make this ordered as well as dotted
 def named_dict(l):
-    return DotDict({i.name: i for i in l})
+    return utils.OrderedDotDict((i.name, i) for i in l)
 
 model_parameters = named_dict([
     Parameter('subsystem')
@@ -81,7 +124,8 @@ def named_dict(l):
 
 
 mm_model_parameters = named_dict([
-    Parameter('cutoff', 'Cutoff for nonbonded interactions', default=1.0*u.nm, type=u.nm),
+    Parameter('cutoff', 'Cutoff for nonbonded interactions',
+              default=1.0*u.nm, type=u.nm),
     Parameter('nonbonded', 'Nonbonded interaction method', default='cutoff', type=str,
               choices=['cutoff', 'pme', 'ewald']),
     Parameter('implicit_solvent',
@@ -103,15 +147,27 @@ def named_dict(l):
              'sto-3g', 'sto-6g', 'minao', 'weigend',
              'dz' 'dzp', 'dtz', 'dqz',
              'aug-cc-pvdz', 'aug-cc-pvtz', 'aug-cc-pvqz']
+FUNCTIONALS = ['b3lyp', 'blyp', 'pbe0', 'x3lyp', 'mpw3lyp5']
+# This is a VERY limited set to start with; all hybrid functionals for now
+# Need to think more about interface and what to offer by default
+# PySCF xcs are at https://github.com/sunqm/pyscf/blob/master/dft/libxc.py for now
 
 qm_model_parameters = named_dict([
     Parameter('theory', 'QM theory', choices=QMTHEORIES),
-    Parameter('multiplicity', 'Spin multiplicity', default=1, type=int),
+    Parameter('functional', 'DFT Functional', default='b3lyp',
+              choices=FUNCTIONALS,  # TODO: allow separate x and c functionals
+              relevance=WhenParam('theory', isin, 'dft rks ks uks'.split())),
     Parameter('basis', 'Basis set', choices=BASISSETS),
-    Parameter('symmetry',  default=None, choices=[None, 'Auto', 'Loose']),
-    Parameter('wfn_guess', 'Starting guess method:', default='huckel',
-              choices=['huckel', 'guess']
-              )])
+    Parameter('wfn_guess', 'Starting guess method', default='huckel',
+              choices=['huckel', 'minao', 'stored']),
+    Parameter('store_orb_guesses', 'Automatically use orbitals for next initial guess',
+              default=True, type=bool),
+    Parameter('multiplicity', 'Spin multiplicity', default=1, type=int),
+    Parameter('symmetry', 'Symmetry detection',
+              default=None, choices=[None, 'Auto', 'Loose']),
+    Parameter('initial_guess', 'Wfn for initial guess',
+              relevance=WhenParam('wfn_guess', op.eq, 'stored'))
+              ])
 
 integrator_parameters = named_dict([
     Parameter('timestep', 'Dynamics timestep', default=1.0*u.fs, type=u.default.time),
diff --git a/moldesign/uibase/components.py b/moldesign/uibase/components.py
index bc77c76..a870f88 100644
--- a/moldesign/uibase/components.py
+++ b/moldesign/uibase/components.py
@@ -184,6 +184,24 @@ def parse_value(self, *args):
         self.slider.value = f
 
 
+class ReadOnlyRepr(ipy.Box):
+    """ When a value is assigned, displays its __repr__ instead
+    """
+    def __init__(self, *args, **kwargs):
+        super(ReadOnlyRepr, self).__init__(*args, **kwargs)
+        self.textbox = ipy.Text()
+        self.textbox.disabled = True
+        self.children = [self.textbox]
+
+    @property
+    def value(self):
+        return self.textbox.value
+
+    @value.setter
+    def value(self, v):
+        self.textbox.value = repr(v)
+
+
 class UnitText(ipy.Box):
     """Widget for a user to input a quantity with physical units.
 
@@ -217,7 +235,8 @@ def __init__(self, value=None, units=None, **kwargs):
         self.validated = ipy.HTML(self.INVALID)
         self.children = [self.textbox, self.validated]
         self._is_valid = False
-        if value is not None: self.value = value
+        if value is not None:
+            self.value = value
 
     def _validate(self, change):
         self._validated_value = None
@@ -248,4 +267,4 @@ def value(self):
 
     @value.setter
     def value(self, v):
-        self.textbox.value = str(v)
\ No newline at end of file
+        self.textbox.value = str(v)
diff --git a/moldesign/utils/classes.py b/moldesign/utils/classes.py
index ba84f7a..12c0de1 100644
--- a/moldesign/utils/classes.py
+++ b/moldesign/utils/classes.py
@@ -13,6 +13,8 @@
 # limitations under the License.
 from bisect import bisect_left, bisect_right
 
+import collections
+
 
 class Categorizer(dict):
     """
@@ -57,6 +59,34 @@ def __dir__(self):
         return dir(self.__class__) + self.keys()
 
 
+class OrderedDotDict(collections.OrderedDict):
+    """Dict with items accessible as attributes"""
+    def __getstate__(self):
+        retval = dict(__dict__=self.__dict__.copy(),
+                      items=self.items())
+        return retval
+
+    def __setstate__(self, d):
+        self.__dict__.update(d['__dict__'])
+        self.update(d['items'])
+
+    def __getattr__(self, item):
+        try:
+            return self[item]
+        except KeyError:
+            raise AttributeError("'%s' object has no attribute '%s'"
+                                 % (self.__class__.__name__, item))
+
+    def __setattr__(self, item, val):
+        if item.startswith('_OrderedDict__') or item.startswith('__'):
+            self.__dict__[item] = val
+        else:
+            self[item] = val
+
+    def __dir__(self):
+        return dir(self.__class__) + self.keys()
+
+
 class Alias(object):
     """
     Descriptor that calls a child object's method.
diff --git a/moldesign/widgets/configurator.py b/moldesign/widgets/configurator.py
index cbbe4b2..f0929c9 100644
--- a/moldesign/widgets/configurator.py
+++ b/moldesign/widgets/configurator.py
@@ -16,7 +16,7 @@
 
 import ipywidgets as ipy
 
-from moldesign.uibase import UnitText
+from moldesign.uibase import UnitText, ReadOnlyRepr
 from moldesign import utils
 
 
@@ -81,65 +81,75 @@ def reset_values(self, *args):
         for paramdef in self.paramdefs:
             if paramdef.name not in reset_params:  # if it's not set already, make it the default
                 self.selectors[paramdef.name].default()
+        self.show_relevant_fields()
 
     def apply_values(self, *args):
         for paramname, selector in self.selectors.iteritems():
             self.paramlist[paramname] = selector.selector.value
         self.currentconfig.value = str(self.paramlist).replace(', ', ',\n   ')
+        self.show_relevant_fields()
+
+    def show_relevant_fields(self):
+        for s in self.selectors.itervalues():
+            if s.paramdef.relevance is not None:
+                if s.paramdef.relevance(self.paramlist):
+                    s.layout.visibility = 'visible'
+                else:
+                    s.layout.visibility = 'hidden'
 
 
 class ParamSelector(ipy.Box):
 
-    WIDGETKWARGS = {'width':'200px'}
+    WIDGETKWARGS = {'width': '200px'}
 
-    def __init__(self, param):
+    def __init__(self, paramdef):
         super(ParamSelector, self).__init__(layout=ipy.Layout(display='flex',
                                                               flex_flow='nowrap',
                                                               align_content='baseline'))
 
-        self.param = param
+        self.paramdef = paramdef
 
         children = []
-        self.name = ipy.HTML("
    %s:
    " % param.displayname,
+        self.name = ipy.HTML("
    %s:
    " % paramdef.displayname,
                              width='200px')
         children.append(self.name)
 
-        if param.choices:
-            self.selector = ipy.Dropdown(options=param.choices, **self.WIDGETKWARGS)
-        elif param.type == bool:
+        if paramdef.choices:
+            self.selector = ipy.Dropdown(options=paramdef.choices, **self.WIDGETKWARGS)
+        elif paramdef.type == bool:
             self.selector = ipy.ToggleButtons(options=[True, False], **self.WIDGETKWARGS)
-        elif param.units:
-            self.selector = UnitText(units=param.units, **self.WIDGETKWARGS)
-        elif param.type == float:
+        elif paramdef.units:
+            self.selector = UnitText(units=paramdef.units, **self.WIDGETKWARGS)
+        elif paramdef.type == float:
             self.selector = ipy.FloatText(**self.WIDGETKWARGS)
-        elif param.type == int:
+        elif paramdef.type == int:
             self.selector = ipy.IntText(**self.WIDGETKWARGS)
-        elif param.type == str:
+        elif paramdef.type == str:
             self.selector = ipy.Text(**self.WIDGETKWARGS)
         else:
-            self.selector = ipy.HTML('unknown datatype')
+            self.selector = ReadOnlyRepr(**self.WIDGETKWARGS)
         children.append(self.selector)
 
         children = [self.name, self.selector]
 
         self.default_button = None
-        if param.default:
+        if paramdef.default:
             self.default_button = ipy.Button(description='Default',
-                                             tooltip='Set to default: %s' % self.param.default,
+                                             tooltip='Set to default: %s' % self.paramdef.default,
                                              width='75px')
             self.default_button.on_click(self.default)
             children.append(self.default_button)
             self.default()
 
         self.help_link = None
-        if param.help_url:
-            self.help_link = ipy.HTML('?' % param.help_url)
+        if paramdef.help_url:
+            self.help_link = ipy.HTML('?' % paramdef.help_url)
             children.append(self.help_link)
 
         self.children = children
 
     def default(self, *args):
-        self.selector.value = self.param.default
+        self.selector.value = self.paramdef.default
 
     @property
     def value(self):
@@ -147,4 +157,4 @@ def value(self):
 
     @value.setter
     def value(self, v):
-        self.selector.value = v
\ No newline at end of file
+        self.selector.value = v

From 3cff02cd4dd2415e311adc1272e93d9a8ac5021b Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 2 Sep 2016 16:11:47 -0700
Subject: [PATCH 36/64] Clean up orbital data structures - better density mat
 handling, remove **kwargs

---
 moldesign/orbitals/orbitals.py | 30 ++++++++++++++----------------
 moldesign/orbitals/wfn.py      | 16 +++++++---------
 2 files changed, 21 insertions(+), 25 deletions(-)

diff --git a/moldesign/orbitals/orbitals.py b/moldesign/orbitals/orbitals.py
index bb7cc73..ae45ebc 100644
--- a/moldesign/orbitals/orbitals.py
+++ b/moldesign/orbitals/orbitals.py
@@ -62,8 +62,7 @@ class Orbital(object):
     :math:`\left| \mu \right \rangle` are stored at ``self.basis``
     """
     def __init__(self, coeffs, basis=None, wfn=None,
-                 occupation=None, name='unnamed',
-                 **kwargs):
+                 occupation=None, name='unnamed'):
         """ Initialization:
 
         Args:
@@ -90,10 +89,6 @@ def __init__(self, coeffs, basis=None, wfn=None,
         if self.basis is not None:
             assert len(self.coeffs) == len(self.basis)
 
-        # Assign arbitrary attributes
-        for k, v in kwargs.iteritems():
-            setattr(self, k, v)
-
     def overlap(self, other):
         """ Calculate overlap with another orbital
 
@@ -114,7 +109,7 @@ def fock_element(self, other):
         Returns:
             u.Scalar[energy]: fock matrix element
         """
-        return self.wfn.fock_ao.dot(other.coeffs).ldot(self.coeffs)  # use ldot to preserve units
+        return self.wfn.fock_ao.dot(other.coeffs).ldot(self.coeffs)  # uses ldot to preserve units
 
     @property
     def energy(self):
@@ -149,8 +144,7 @@ class MolecularOrbitals(object):
     """
     def __init__(self, orbitals, wfn=None, basis=None,
                  canonical=False,
-                 orbtype=None,
-                 **kwargs):
+                 orbtype=None):
         """ Initialization:
 
         Args:
@@ -194,9 +188,6 @@ def __init__(self, orbitals, wfn=None, basis=None,
         if canonical:
             self._set_cmo_names()
 
-        for k, v in kwargs.iteritems():
-            setattr(self, k, v)
-
     def align_phases(self, other, threshold=0.5, assert_same_type=True):
         """ Flip the signs of these orbitals to bring them into maximum coincidence
         with another set of orbitals
@@ -226,7 +217,7 @@ def overlap(self, other):
             other (MolecularOrbitals):
 
         Returns:
-            numpy.array: overlaps between the two sets of orbitals.
+            numpy.ndarray: overlaps between the two sets of orbitals
 
         Example:
             >>> canonical = mol.wfn.canonical
@@ -235,7 +226,7 @@ def overlap(self, other):
             >>> overlaps[i, j] == canonical.orbitals[i].overlap(atomic.orbitals[j])
             True
         """
-        return self.dot(self.aobasis.overlaps.dot(other.T))
+        return self.coeffs.dot(self.wfn.aobasis.overlaps.dot(other.coeffs.T))
 
     def __iter__(self):
         return iter(self.orbitals)
@@ -250,8 +241,9 @@ def __repr__(self):
         return '<%d %s %s in %s>' % (len(self), self.orbtype,
                                      self.__class__.__name__, str(self.wfn))
 
-    def __getitem__(self, item):
-        return self.orbitals[item]
+    def _to_ao_density_matrix(self):
+        c = self.coeffs * self.occupations[:, None]/2.0
+        return 2.0*c.T.dot(c)
 
     @property
     def energies(self):
@@ -260,6 +252,12 @@ def energies(self):
         This is just the diagonal of the fock matrix"""
         return self.fock.diagonal()
 
+    @property
+    def occupations(self):
+        """ np.ndarray: orbital occupation numbers
+        """
+        return np.array([orb.occupation for orb in self.orbitals])
+
     @property
     def fock(self):
         """u.Array[energy]: Fock matrix for these orbitals"""
diff --git a/moldesign/orbitals/wfn.py b/moldesign/orbitals/wfn.py
index 1c6e8ba..4ceaaf4 100644
--- a/moldesign/orbitals/wfn.py
+++ b/moldesign/orbitals/wfn.py
@@ -35,14 +35,15 @@ class ElectronicWfn(object):
         fock_ao (moldesign.units.Array[energy]): fock matrix in the AO basis
         positions (moldesign.units.Array[length]): positions of the nuclei for this wfn
         civectors (np.ndarray): CI vectors (if applicable)
-        **kwargs (dict): arbitrary metadata
+        density_matrix_ao (np.ndarray): density matrix in the ao basis
     """
 
     def __init__(self, mol, num_electrons,
                  model=None,
                  aobasis=None, fock_ao=None,
                  positions=None,
-                 civectors=None, **kwargs):
+                 civectors=None,
+                 density_matrix_ao=None):
         self.mol = mol
         self.model = model
         self.civectors = civectors
@@ -57,6 +58,7 @@ def __init__(self, mol, num_electrons,
         self.homo = self.num_electrons/2 - 1
         self.lumo = self.homo + 1
         self._has_canonical = False
+        self.density_matrix_ao = density_matrix_ao
 
         if positions is None:
             self.positions = mol.positions.copy()
@@ -69,9 +71,6 @@ def __init__(self, mol, num_electrons,
             for orb in self.aobasis.orbitals:
                 orb.wfn = self
 
-        for arg, val in kwargs.iteritems():
-            setattr(self, arg, val)
-
     def __repr__(self):
         return '' % (self.description, str(self.mol))
 
@@ -83,10 +82,9 @@ def description(self):
         return '%s/%s' % (self.model, self.aobasis.basisname)
 
     def set_canonical_mos(self, orbs):
-        if orbs.wfn is None: orbs.wfn = self
-        if self.fock_ao is None and orbs.energy is not None:
-            fock_cmo = orbs.energy * np.identity(len(self.aobasis))
-            self.fock_ao = orbs.to_ao(fock_cmo)
+        if orbs.wfn is None:
+            orbs.wfn = self
+
         self._has_canonical = True
 
     def align_orbital_phases(self, other, assert_same=True):

From 25d0b291b28f2d599be602a36a507c33ad464b55 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 2 Sep 2016 16:13:08 -0700
Subject: [PATCH 37/64] Add some more helpful error messages

---
 moldesign/molecules/molecule.py   | 12 +++++++++++-
 moldesign/molecules/trajectory.py |  5 +++++
 2 files changed, 16 insertions(+), 1 deletion(-)

diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index b243146..8a6712f 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -690,6 +690,9 @@ def run(self, run_for):
         Returns:
             moldesign.trajectory.Trajectory
         """
+        if self.integrator is None:
+            raise ValueError('Cannot simulate; no integrator set for %s' % self)
+
         init_time = self.time
         traj = self.integrator.run(run_for)
         print 'Done - integrated "%s" from %s to %s' % (self, init_time, self.time)
@@ -711,7 +714,11 @@ def calculate(self, requests=None, wait=True, use_cache=True):
         Returns:
             MolecularProperties
         """
-        if requests is None: requests = []
+        if self.energy_model is None:
+            raise ValueError('Cannot calculate properties; no energy model set for %s' % self)
+
+        if requests is None:
+            requests = []
 
         # Figure out what needs to be calculated,
         # and either launch the job or set the result
@@ -807,6 +814,9 @@ def minimize(self, assert_converged=False, **kwargs):
         Returns:
             moldesign.trajectory.Trajectory
         """
+        if self.energy_model is None:
+            raise ValueError('Cannot minimize molecule; no energy model set for %s' % self)
+
         try:
             trajectory = self.energy_model.minimize(**kwargs)
         except NotImplementedError:
diff --git a/moldesign/molecules/trajectory.py b/moldesign/molecules/trajectory.py
index 6066d3e..433dc2b 100644
--- a/moldesign/molecules/trajectory.py
+++ b/moldesign/molecules/trajectory.py
@@ -178,6 +178,11 @@ def draw3d(self, **kwargs):
     def draw_orbitals(self, align=True):
         """TrajectoryOrbViewer: create a trajectory visualization"""
         from moldesign import widgets
+        for frame in self:
+            if 'wfn' not in frame:
+                raise ValueError("Can't draw orbitals - orbital information missing in at least "
+                                 "one frame. It must be calculated with a QM method.")
+
         if align: self.align_orbital_phases()
         self._viz = widgets.trajectory.TrajectoryOrbViewer(self)
         return self._viz

From 7475a8266c1f54d537b07f16af0645045658728e Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 2 Sep 2016 16:16:02 -0700
Subject: [PATCH 38/64] Clean up PySCF DFT w/ explicit wavefunction restarting
 #33

---
 moldesign/HISTORY.rst          |  2 +
 moldesign/interfaces/openmm.py |  6 +--
 moldesign/models/models.py     |  4 +-
 moldesign/models/pyscf.py      | 84 +++++++++++++++++-----------------
 4 files changed, 48 insertions(+), 48 deletions(-)

diff --git a/moldesign/HISTORY.rst b/moldesign/HISTORY.rst
index d19e653..527c193 100644
--- a/moldesign/HISTORY.rst
+++ b/moldesign/HISTORY.rst
@@ -1,6 +1,7 @@
 0.7.3 (WIP)
 ===========
 NEW MODELING FEATURES
+ - #33 - Add DFT and MP2 for PySCF model
  - GAFF parameterizer for small molecules -- ``params = mdt.parameterize(mol)``
  - AM1-BCC and Gasteiger partial charge calculators: ``mdt.calc_am1_bcc_charges`` and
     ``mdt.calc_gasteiger_charges``
@@ -8,6 +9,7 @@ NEW MODELING FEATURES
  - #72 - Add ``moldesign.guess_formal_charges`` and ``moldesign.add_missing_data``
 
 CHANGES
+ - #78 - ``moldesign`` now imports much more quickly
  - Add Example 4 on MD with a small molecule ligand
  - Create changelog and version check to the ``mdt.about()`` (aka ``mdt.configure``) widget
  - Change moldesign.tools and moldesign.helpers modules into more rationally organized subpackages
diff --git a/moldesign/interfaces/openmm.py b/moldesign/interfaces/openmm.py
index 7659aad..1127a97 100644
--- a/moldesign/interfaces/openmm.py
+++ b/moldesign/interfaces/openmm.py
@@ -23,7 +23,7 @@
 from moldesign import compute
 
 try:
-    imp.find_module('simtk.openmm')
+    imp.find_module('simtk')
 except (ImportError, OSError) as exc:
     print 'OpenMM could not be imported; using remote docker container'
     force_remote = True
@@ -49,8 +49,8 @@ def __setstate__(self, state):
         self.__dict__.update(state)
 
 
-# This is a factory for the MdtReporter class. It's here so that we don't have to import simtk.openmm.app
-# at the module level
+# This is a factory for the MdtReporter class. It's here so that we don't have to import
+# simtk.openmm.app at the module level
 def MdtReporter(mol, report_interval):
     from simtk.openmm.app import StateDataReporter
 
diff --git a/moldesign/models/models.py b/moldesign/models/models.py
index 9411f52..1b2f2ea 100644
--- a/moldesign/models/models.py
+++ b/moldesign/models/models.py
@@ -47,12 +47,12 @@ def RHF(**kwargs):
 
 @exports
 def DFT(**kwargs):
-    return PySCFPotential(theory='dft', **kwargs)
+    return PySCFPotential(theory='rks', **kwargs)
 
 
 @exports
 def B3LYP(**kwargs):
-    return PySCFPotential(theory='dft', funtional='b3lyp', **kwargs)
+    return PySCFPotential(theory='rks', funtional='b3lyp', **kwargs)
 
 
 @exports
diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index 51e2db4..a39273c 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -51,32 +51,31 @@ def __getitem__(self, key):
         mod = importlib.import_module(modname)
         return getattr(mod, cls)
 
+# PySCF metadata constants
+THEORIES = LazyClassMap({'hf': 'pyscf.scf.RHF', 'rhf': 'pyscf.scf.RHF',
+                         'uhf': 'pyscf.scf.UHF',
+                         'mcscf': 'pyscf.mcscf.CASSCF', 'casscf': 'pyscf.mcscf.CASSCF',
+                         'casci': 'pyscf.mcscf.CASCI',
+                         'mp2': 'pyscf.mp.MP2',
+                         'dft': 'pyscf.dft.RKS', 'rks': 'pyscf.dft.RKS', 'ks': 'pyscf.dft.RKS'})
+
+NEEDS_REFERENCE = set('mcscf casscf casci mp2'.split())
+NEEDS_FUNCTIONAL = set('dft rks ks uks'.split())
+IS_SCF = set('rhf uhf hf casscf mcscf dft rks ks'.split())
+FORCE_CALCULATORS = LazyClassMap({'rhf': 'pyscf.grad.RHF', 'hf': 'pyscf.grad.RHF'})
+
 
 @exports
 class PySCFPotential(QMBase):
     DEFAULT_PROPERTIES = ['potential_energy',
                           'wfn',
                           'mulliken']
-
-    THEORIES = LazyClassMap({'hf': 'pyscf.scf.RHF', 'rhf': 'pyscf.scf.RHF',
-                             'uhf': 'pyscf.scf.UHF',
-                             'mcscf': 'pyscf.mcscf.CASSCF', 'casscf': 'pyscf.mcscf.CASSCF',
-                             'casci': 'pyscf.mcscf.CASCI',
-                             'mp2': 'pyscf.mp.MP2',
-                             'dft': 'pyscf.dft.RKS', 'rks': 'pyscf.dft.RKS', 'ks': 'pyscf.dft.RKS'})
-
-    FORCE_CALCULATORS = LazyClassMap({'rhf': 'pyscf.grad.RHF', 'hf': 'pyscf.grad.RHF'})
-
     ALL_PROPERTIES = DEFAULT_PROPERTIES + ['eri_tensor',
                                            'forces',
                                            'nuclear_forces',
                                            'electronic_forces']
-
-    NAME_MAP = {'b3lyp': 'b3lyp'}
-
-    NEEDS_REFERENCE = set('mcscf casscf casci mp2'.split())
-    NEEDS_FUNCTIONAL = set('dft rks ks uks'.split())
-    IS_SCF = set('rhf uhf hf casscf mcscf dft rks ks'.split())
+    PARAM_SUPPORT = {'theory': ['rhf', 'rks', 'mp2'],
+                     'functional': ['b3lyp', 'blyp', 'pbe0', 'x3lyp', 'MPW3LYP5']}
 
     FORCE_UNITS = u.hartree / u.bohr
 
@@ -90,27 +89,26 @@ def __init__(self, **kwargs):
         self.logger = uibase.Logger('PySCF interface')
 
     @compute.runsremotely(enable=force_remote, is_imethod=True)
-    def calculate(self, requests=None, guess=None):
+    def calculate(self, requests=None):
         self.logger = uibase.Logger('PySCF calc')
         do_forces = 'forces' in requests
-        if do_forces and self.params.theory not in self.FORCE_CALCULATORS:
+        if do_forces and self.params.theory not in FORCE_CALCULATORS:
             raise ValueError('Forces are only available for the following theories:'
-                             ','.join(self.FORCE_CALCULATORS))
+                             ','.join(FORCE_CALCULATORS))
         if do_forces:
-            force_calculator = self.FORCE_CALCULATORS[self.params.theory]
+            force_calculator = FORCE_CALCULATORS[self.params.theory]
+
+        self.prep(force=True)  # rebuild every time
 
         # Set up initial guess
-        if guess is not None:
-            dm0 = guess.density_matrix
-        elif self.last_el_state is not None:
-            dm0 = self.last_el_state.density_matrix
+        if self.params.wfn_guess == 'stored':
+            dm0 = self.params.initial_guess.density_matrix_a0
         else:
             dm0 = None
-        self.prep(force=True)  # rebuild every time
 
-        # Compute reference WFN
+        # Compute reference WFN (if needed)
         refobj = self.pyscfmol
-        if self.params.theory in self.NEEDS_REFERENCE:
+        if self.params.theory in NEEDS_REFERENCE:
             reference = self._build_theory(self.params.get('reference', 'rhf'),
                                            refobj)
             kernel, failures = self._converge(reference, dm0=dm0)
@@ -121,19 +119,25 @@ def calculate(self, requests=None, guess=None):
         # Compute WFN
         theory = self._build_theory(self.params['theory'],
                                     refobj)
-        if self.params['theory'] not in self.IS_SCF:
+        if self.params['theory'] not in IS_SCF:
             theory.kernel()
             self.kernel = theory
         else:
             self.kernel, failures = self._converge(theory, dm0=dm0)
 
-        # Compute forces
+        # Compute forces (if requested)
         if do_forces:
             grad = force_calculator(self.kernel)
         else:
             grad = None
 
-        return self._get_properties(self.reference, self.kernel, grad)
+        props = self._get_properties(self.reference, self.kernel, grad)
+
+        if self.params.store_orb_guesses:
+            self.params.wfn_guess = 'stored'
+            self.params.initial_guess = props['wfn']
+
+        return props
 
     def _get_properties(self, ref, kernel, grad):
         """ Analyze calculation results and return molecular properties
@@ -173,16 +177,11 @@ def _get_properties(self, ref, kernel, grad):
         basis = orbitals.basis.BasisSet(self.mol,
                                         orbitals=self._get_ao_basis_functions(),
                                         h1e=ao_matrices.h1e.defunits(),
-                                        overlaps=ao_matrices.sao,
+                                        overlaps=scf_matrices.pop('sao'),
                                         name=self.params.basis)
         el_state = orbitals.wfn.ElectronicWfn(self.mol,
                                               self.pyscfmol.nelectron,
-                                              theory=self.params.theory,
-                                              aobasis=basis,
-                                              ao_population=ao_pop,
-                                              nuclear_repulsion=(self.pyscfmol.energy_nuc()*
-                                                                 u.hartree).defunits(),
-                                              **scf_matrices)
+                                              aobasis=basis)
 
         # Build and store the canonical orbitals
         cmos = []
@@ -264,7 +263,7 @@ def _converge(self, method, dm0=None):
         raise orbitals.ConvergenceError(method)
 
     def _build_theory(self, name, refobj):
-        theory = self.THEORIES[name](refobj)
+        theory = THEORIES[name](refobj)
 
         theory.callback = StatusLogger('%s/%s procedure:' % (self.params.theory, self.params.basis),
                                        ['cycle', 'e_tot'],
@@ -279,13 +278,13 @@ def _build_theory(self, name, refobj):
         return theory
 
     def _assign_functional(self, kernel, theory, fname):
-        if theory in self.NEEDS_FUNCTIONAL:
+        if theory in NEEDS_FUNCTIONAL:
             if fname is not None:
                 kernel.xc = fname
             else:
                 raise ValueError('No functional specified for reference theory "%s"' % theory)
-        elif fname is not None:
-            raise ValueError('Functional specified for non-DFT theory "%s"' % theory)
+        #elif fname is not None:
+            #raise ValueError('Functional specified for non-DFT theory "%s"' % theory)
 
     def _get_ao_basis_functions(self):
         """ Convert pyscf basis functions into a list of atomic basis functions
@@ -347,11 +346,10 @@ def _get_ao_matrices(mf):
         return DotDict(h1e=h1e, sao=sao)
 
     def _get_scf_matrices(self, mf, ao_mats):
-        # TODO: density matrix units??? (dimensionless in this wfn, I think ...)
         dm = mf.make_rdm1()
         veff = mf.get_veff(dm=dm) * u.hartree
         fock = ao_mats.h1e + veff
-        scf_matrices = dict(density_matrix=dm,
+        scf_matrices = dict(density_matrix_ao=dm,
                             h2e=veff,
                             fock_ao=fock)
         scf_matrices.update(ao_mats)

From 552dc7542db30555aed051d8e2af4e2ad42eac66 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 6 Sep 2016 18:51:30 -0700
Subject: [PATCH 39/64] Add CASSCF / CASCI from PySCF

---
 moldesign/models/pyscf.py | 126 ++++++++++++++++++++++++++++++++------
 moldesign/parameters.py   |   8 ++-
 2 files changed, 113 insertions(+), 21 deletions(-)

diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index a39273c..0a2d007 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -15,6 +15,7 @@
 
 from cStringIO import StringIO
 
+import itertools
 from moldesign import units as u, compute, orbitals
 from moldesign.interfaces.pyscf_interface import force_remote, mol_to_pyscf, \
     StatusLogger, SPHERICAL_NAMES
@@ -61,7 +62,7 @@ def __getitem__(self, key):
 
 NEEDS_REFERENCE = set('mcscf casscf casci mp2'.split())
 NEEDS_FUNCTIONAL = set('dft rks ks uks'.split())
-IS_SCF = set('rhf uhf hf casscf mcscf dft rks ks'.split())
+IS_SCF = set('rhf uhf hf dft rks ks'.split())
 FORCE_CALCULATORS = LazyClassMap({'rhf': 'pyscf.grad.RHF', 'hf': 'pyscf.grad.RHF'})
 
 
@@ -102,7 +103,7 @@ def calculate(self, requests=None):
 
         # Set up initial guess
         if self.params.wfn_guess == 'stored':
-            dm0 = self.params.initial_guess.density_matrix_a0
+            dm0 = self.params.initial_guess.density_matrix_ao
         else:
             dm0 = None
 
@@ -155,8 +156,13 @@ def _get_properties(self, ref, kernel, grad):
         if self.reference is not None:
             result['reference_energy'] = (ref.e_tot*u.hartree).defunits()
             # TODO: check sign on correlation energy. Is this true for anything besides MP2?
-            result['correlation_energy'] = (kernel.e_corr *u.hartree).defunits()
-            result['potential_energy'] = result['correlation_energy'] + result['reference_energy']
+            if hasattr(kernel, 'e_corr'):
+                result['correlation_energy'] = (kernel.e_corr *u.hartree).defunits()
+                result['potential_energy'] = result['correlation_energy'] +\
+                                             result['reference_energy']
+            else:
+                result['potential_energy'] = (kernel.e_tot*u.hartree).defunits()
+
             orb_calc = ref
         else:
             result['potential_energy'] = (kernel.e_tot*u.hartree).defunits()
@@ -169,9 +175,36 @@ def _get_properties(self, ref, kernel, grad):
             result['nuclear_forces'] = f_n.defunits()
             result['forces'] = result['electronic_forces'] + result['nuclear_forces']
 
-        ao_matrices = self._get_ao_matrices(orb_calc)
+        if self.params.theory in ('casscf', 'mcscf'):
+            from pyscf.mcscf import CASCI
+            casobj = CASCI(ref,
+                           self.params.active_orbitals,
+                           self.params.active_electrons)
+        elif self.params.theory == 'casci':
+            casobj = kernel
+
+        if self.params.theory in ('casscf', 'mcscf', 'casci'):
+            orb_calc = kernel  # get the orbs directly from the post-HF theory
+            casobj.fcisolver.nroots = self.params.get('num_states',
+                                                      self.params.state_average)
+            casresult = casobj.kernel()
+            result['state_energies'] = (casresult[0] * u.hartree).defunits()
+            result['ci_vectors'] = map(self._parse_fci_vector, casresult[2])
+
+            # potential_energy is ALWAYS the energy of the ground state
+            result['state_averaged_energy'] = result['potential_energy']
+            result['potential_energy'] = result['state_energies'][0]
+            # TODO: add 'reference wavefunction' to result
+            ao_obj = ref
+        else:
+            ao_obj = orb_calc
+
+        ao_matrices = self._get_ao_matrices(ao_obj)
         scf_matrices = self._get_scf_matrices(orb_calc, ao_matrices)
-        ao_pop, atom_pop = orb_calc.mulliken_pop(verbose=-1)
+        if hasattr(orb_calc, 'mulliken_pop'):
+            ao_pop, atom_pop = orb_calc.mulliken_pop(verbose=-1)
+            result['mulliken'] = DotDict({a: p for a, p in zip(self.mol.atoms, atom_pop)})
+            result['mulliken'].type = 'atomic'
 
         # Build the electronic state object
         basis = orbitals.basis.BasisSet(self.mol,
@@ -181,25 +214,31 @@ def _get_properties(self, ref, kernel, grad):
                                         name=self.params.basis)
         el_state = orbitals.wfn.ElectronicWfn(self.mol,
                                               self.pyscfmol.nelectron,
-                                              aobasis=basis)
+                                              aobasis=basis,
+                                              fock_ao=scf_matrices['fock_ao'],
+                                              density_matrix_ao=scf_matrices['density_matrix_ao'])
 
         # Build and store the canonical orbitals
         cmos = []
-        for coeffs, energy, occ in zip(orb_calc.mo_coeff.T,
-                                       orb_calc.mo_energy * u.hartree,
-                                       orb_calc.get_occ()):
-            cmos.append(orbitals.Orbital(coeffs, wfn=el_state, occupation=occ))
+        for iorb, (coeffs, energy) in enumerate(zip(orb_calc.mo_coeff.T,
+                                                    orb_calc.mo_energy * u.hartree)):
+            cmos.append(orbitals.Orbital(coeffs, wfn=el_state))
+        if hasattr(orb_calc, 'get_occ'):
+            for orb, occ in zip(cmos, orb_calc.get_occ()):
+                orb.occupation = occ
         el_state.add_orbitals(cmos, orbtype='canonical')
 
         # Return the result
         result['wfn'] = el_state
         self.last_el_state = el_state
-        result['mulliken'] = DotDict({a: p for a, p in zip(self.mol.atoms, atom_pop)})
-        result['mulliken'].type = 'atomic'
         return result
 
     def prep(self, force=False):
         # TODO: spin, isotopic mass, symmetry
+        for p in 'basis theory'.split():
+            if self.params.get(p, None) is None:
+                raise ValueError('Parameter "%s" is required' % p)
+
         if self._prepped and not force: return
         self.pyscfmol = self._build_mol()
         self._prepped = True
@@ -263,7 +302,16 @@ def _converge(self, method, dm0=None):
         raise orbitals.ConvergenceError(method)
 
     def _build_theory(self, name, refobj):
-        theory = THEORIES[name](refobj)
+        if name in ('mscscf', 'casci', 'casscf'):
+            theory = THEORIES[name](refobj,
+                                    self.params.active_orbitals,
+                                    self.params.active_electrons)
+
+            if name != 'casci':
+                theory = theory.state_average_([1.0/self.params.state_average
+                                                for i in xrange(self.params.state_average)])
+        else:
+            theory = THEORIES[name](refobj)
 
         theory.callback = StatusLogger('%s/%s procedure:' % (self.params.theory, self.params.basis),
                                        ['cycle', 'e_tot'],
@@ -273,18 +321,56 @@ def _build_theory(self, name, refobj):
             theory.max_cycle = self.params.scf_cycles
 
         if 'functional' in self.params:
-            self._assign_functional(theory, name, self.params.get('functional', None))
+            self._assign_functional(theory, name,
+                                    self.params.get('functional', None))
 
         return theory
 
-    def _assign_functional(self, kernel, theory, fname):
+    _OCCMAP = {('0', '0'): '0',
+               ('1', '0'): 'a',
+               ('0', '1'): 'b',
+               ('1', '1'): '2'}
+
+    def _parse_fci_vector(self, ci_vecmat):
+        """ Translate the PySCF FCI matrix into a dictionary of configurations and weights
+
+        Args:
+            ci_vecmat (np.ndarray): ci vector from a PySCF FCI calculation
+
+        Returns:
+            Mapping[str, float]: dictionary of configuration weights (normalized) organized by
+                configuration label. Configurations labeled by their active space orbital
+                occupations: 0 (unoccupied), a (alpha electron only), b (beta electron only), or '2'
+                (doubly occupied)
+
+        Example:
+            >>> import numpy as np
+            >>> model = PySCFPotential(active_orbitals=2, active_electrons=2)
+            >>> model._parse_fci_vector(np.array([[1.0, 2.0],[3.0, 4.0]]))
+            {'20': 1.0,
+             'ba': 2.0,
+             'ab': 3.0,
+             '02': 4.0}
+        """
+        from pyscf.fci import cistring
+        conf_bin = cistring.gen_strings4orblist(range(self.params.active_orbitals),
+                                                self.params.active_electrons/2)
+        civecs = {}
+        for i, ca in enumerate(conf_bin):
+            for j, cb in enumerate(conf_bin):
+                astring = bin(ca)[2:].zfill(self.params.active_orbitals)
+                bstring = bin(cb)[2:].zfill(self.params.active_orbitals)
+                s = ''.join(reversed([self._OCCMAP[a, b] for a, b in zip(astring, bstring)]))
+                civecs[s] = ci_vecmat[i, j]
+        return civecs
+
+    @staticmethod
+    def _assign_functional(kernel, theory, fname):
         if theory in NEEDS_FUNCTIONAL:
             if fname is not None:
                 kernel.xc = fname
             else:
                 raise ValueError('No functional specified for reference theory "%s"' % theory)
-        #elif fname is not None:
-            #raise ValueError('Functional specified for non-DFT theory "%s"' % theory)
 
     def _get_ao_basis_functions(self):
         """ Convert pyscf basis functions into a list of atomic basis functions
@@ -298,7 +384,6 @@ def _get_ao_basis_functions(self):
 
         Returns:
             List[moldesign.Gaussians.AtomicBasisFunction]
-
         """
         bfs = []
         pmol = self.pyscfmol
@@ -353,4 +438,5 @@ def _get_scf_matrices(self, mf, ao_mats):
                             h2e=veff,
                             fock_ao=fock)
         scf_matrices.update(ao_mats)
-        return scf_matrices
\ No newline at end of file
+        return scf_matrices
+
diff --git a/moldesign/parameters.py b/moldesign/parameters.py
index d9dc4d1..c0db7a6 100644
--- a/moldesign/parameters.py
+++ b/moldesign/parameters.py
@@ -141,7 +141,7 @@ def named_dict(l):
 ])
 
 
-QMTHEORIES = ['rhf', 'rks', 'mp2', 'casscf', 'casci' 'fci']
+QMTHEORIES = ['rhf', 'rks', 'mp2', 'casscf', 'casci', 'fci']
 BASISSETS = ['3-21g', '4-31g', '6-31g', '6-31g*', '6-31g**',
              '6-311g', '6-311g*', '6-311g+', '6-311g*+',
              'sto-3g', 'sto-6g', 'minao', 'weigend',
@@ -157,6 +157,12 @@ def named_dict(l):
     Parameter('functional', 'DFT Functional', default='b3lyp',
               choices=FUNCTIONALS,  # TODO: allow separate x and c functionals
               relevance=WhenParam('theory', isin, 'dft rks ks uks'.split())),
+    Parameter('active_electrons', 'Active electrons', type=int,
+              relevance=WhenParam('theory', isin, ['casscf', 'mcscf', 'casci'])),
+    Parameter('active_orbitals', 'Active orbitals', type=int,
+              relevance=WhenParam('theory', isin, ['casscf', 'mcscf', 'casci'])),
+    Parameter('state_average', 'States to average for SCF', type=int, default=1,
+              relevance=WhenParam('theory', isin, ['casscf', 'mcscf'])),
     Parameter('basis', 'Basis set', choices=BASISSETS),
     Parameter('wfn_guess', 'Starting guess method', default='huckel',
               choices=['huckel', 'minao', 'stored']),

From 62a211492ed00d5a898df55504c659c752538645 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 6 Sep 2016 21:46:56 -0700
Subject: [PATCH 40/64] Add constrained minimization using scipy's SLSQP
 implementation

---
 moldesign/geom/constraints.py       |  2 +-
 moldesign/min/__init__.py           |  2 +-
 moldesign/min/base.py               | 10 ++---
 moldesign/min/descent.py            |  4 +-
 moldesign/min/{bfgs.py => scipy.py} | 63 ++++++++++++++++++++---------
 moldesign/models/pyscf.py           | 30 ++++++++++++--
 moldesign/molecules/molecule.py     | 11 +++--
 moldesign/orbitals/orbitals.py      |  3 ++
 moldesign/units/quantity.py         |  3 +-
 moldesign/units/unitsystem.py       |  9 +++--
 10 files changed, 95 insertions(+), 42 deletions(-)
 rename moldesign/min/{bfgs.py => scipy.py} (59%)

diff --git a/moldesign/geom/constraints.py b/moldesign/geom/constraints.py
index 85bbe64..b869560 100644
--- a/moldesign/geom/constraints.py
+++ b/moldesign/geom/constraints.py
@@ -65,7 +65,7 @@ def gradient(self):
         .. math::
             \nabla G(\mathbf r)
         """
-        grad = np.zeros(self.mol.ndims)
+        grad = np.zeros((self.mol.num_atoms, 3))
         atomvecs = self.atomgrad(*self.atoms)
         assert len(atomvecs) == len(self.atoms)
         grad = grad * atomvecs[0].get_units()
diff --git a/moldesign/min/__init__.py b/moldesign/min/__init__.py
index d4157df..57af6e3 100644
--- a/moldesign/min/__init__.py
+++ b/moldesign/min/__init__.py
@@ -4,6 +4,6 @@ def toplevel(o):
 __all__ = []
 
 from . import base
-from .bfgs import *
+from .scipy import *
 from .descent import *
 from .smart import *
diff --git a/moldesign/min/base.py b/moldesign/min/base.py
index d8f324c..872f312 100644
--- a/moldesign/min/base.py
+++ b/moldesign/min/base.py
@@ -101,14 +101,12 @@ def grad(self, vector):
         self.mol.calculate(requests=self.request_list)
         grad = -self.mol.forces
 
-        if self.constraint_restraints:
-            for constraint in self.mol.constraints:
-                grad -= self.restraint_multiplier * constraint.restraint_penalty_force()
-
         grad = grad.reshape(self.mol.num_atoms * 3)
         self._last_grad = grad
-        if self._strip_units: return grad.defunits().magnitude
-        else: return grad.defunits()
+        if self._strip_units:
+            return grad.defunits().magnitude
+        else:
+            return grad.defunits()
 
     def __call__(self):
         """ Run the minimization
diff --git a/moldesign/min/descent.py b/moldesign/min/descent.py
index 615a432..3108f95 100644
--- a/moldesign/min/descent.py
+++ b/moldesign/min/descent.py
@@ -42,8 +42,8 @@ class GradientDescent(MinimizerBase):
     _strip_units = False
 
     @utils.args_from(MinimizerBase,
-                       inject_kwargs={'max_atom_move': 0.075*u.angstrom,
-                                      'gamma': 0.05*(u.angstrom**2)/u.eV})
+                     inject_kwargs={'max_atom_move': 0.075*u.angstrom,
+                                    'gamma': 0.05*(u.angstrom**2)/u.eV})
     def __init__(self, mol, max_atom_move=0.075*u.angstrom,
                  gamma=0.05*(u.angstrom ** 2)/u.eV,
                  **kwargs):
diff --git a/moldesign/min/bfgs.py b/moldesign/min/scipy.py
similarity index 59%
rename from moldesign/min/bfgs.py
rename to moldesign/min/scipy.py
index 993659a..816e4ca 100644
--- a/moldesign/min/bfgs.py
+++ b/moldesign/min/scipy.py
@@ -11,11 +11,12 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
+from __future__ import absolute_import
+
 import scipy.optimize
 
 from .base import MinimizerBase
 from . import toplevel
-from moldesign import utils
 
 
 def exports(o):
@@ -24,8 +25,7 @@ def exports(o):
 __all__ = []
 
 
-@exports
-class BFGS(MinimizerBase):
+class ScipyMinimizer(MinimizerBase):
     """ SciPy's implementation of the BFGS method, with gradients if available.
 
     Args:
@@ -35,9 +35,11 @@ class BFGS(MinimizerBase):
         This implementation will fail rapidly if large forces are present (>> 1 eV/angstrom).
     """
     _strip_units = True
+    _METHOD_NAME = None
 
     def run(self):
-        print 'Starting geometry optimization: scipy.fmin_bfgs with %s gradients' % self.gradtype
+        print 'Starting geometry optimization: SciPy/%s with %s gradients'%(
+            self._METHOD_NAME, self.gradtype)
         options = {'disp': True}
         if self.nsteps is not None:
             options['maxiter'] = self.nsteps
@@ -50,28 +52,51 @@ def run(self):
 
         result = scipy.optimize.minimize(self.objective,
                                          self._coords_to_vector(self.mol.positions),
-                                         method='bfgs',
+                                         method=self._METHOD_NAME,
                                          jac=grad,
                                          callback=self.callback,
-                                         options=options)
+                                         options=options,
+                                         constraints=self._make_constraints())
 
         options['maxiter'] = max(options['maxiter']/5, 2)  # reduce number of steps if we need to enforce constraints
-        for i in xrange(3):  # try to satisfy constraints
-            if all(c.satisfied() for c in self.mol.constraints): break
-            self.restraint_multiplier += 0.5
-            print 'Constraints not satisfied - new restraint multiplier %f ...' % \
-                  self.restraint_multiplier
-            result = scipy.optimize.minimize(self.objective,
-                                 self._coords_to_vector(self.mol.positions),
-                                 method='bfgs',
-                                 jac=grad,
-                                 callback=self.callback,
-                                 options=options)
-        if not all(c.satisfied() for c in self.mol.constraints):
-            print 'WARNING! Constraints not satisfied'
         self.traj.info = result
 
+    def _make_constraints(self):
+        constraints = []
+        for constraint in self.mol.constraints:
+            fun, jac = self._make_constraint_funs(constraint)
+            constraints.append(dict(type='eq',
+                                    fun=fun,
+                                    jac=jac))
+        return constraints
+
+    def _make_constraint_funs(self, const):
+        def fun(v):
+            self._sync_positions(v)
+            return const.error().defunits_value()
+
+        def jac(v):
+            self._sync_positions(v)
+            return const.gradient().defunits_value().reshape(self.mol.num_atoms*3)
+
+        return fun, jac
+
+
+@exports
+class BFGS(ScipyMinimizer):
+    _METHOD_NAME = 'bfgs'
+
 
 bfgs = BFGS._as_function('bfgs')
 exports(bfgs)
 toplevel(bfgs)
+
+
+@exports
+class SLSQP(ScipyMinimizer):
+    _METHOD_NAME = 'SLSQP'
+
+
+slsqp = SLSQP._as_function('slsqp')
+exports(slsqp)
+toplevel(slsqp)
diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index 0a2d007..3d9cb24 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -52,6 +52,12 @@ def __getitem__(self, key):
         mod = importlib.import_module(modname)
         return getattr(mod, cls)
 
+    def __contains__(self, item):
+        return item in self.mapping
+
+    def __iter__(self):
+        return iter(self.mapping)
+
 # PySCF metadata constants
 THEORIES = LazyClassMap({'hf': 'pyscf.scf.RHF', 'rhf': 'pyscf.scf.RHF',
                          'uhf': 'pyscf.scf.UHF',
@@ -63,7 +69,8 @@ def __getitem__(self, key):
 NEEDS_REFERENCE = set('mcscf casscf casci mp2'.split())
 NEEDS_FUNCTIONAL = set('dft rks ks uks'.split())
 IS_SCF = set('rhf uhf hf dft rks ks'.split())
-FORCE_CALCULATORS = LazyClassMap({'rhf': 'pyscf.grad.RHF', 'hf': 'pyscf.grad.RHF'})
+FORCE_CALCULATORS = LazyClassMap({'rhf': 'pyscf.grad.RHF', 'hf': 'pyscf.grad.RHF',
+                                  'rks': 'pyscf.grad.RKS', 'ks': 'pyscf.grad.RKS'})
 
 
 @exports
@@ -191,9 +198,9 @@ def _get_properties(self, ref, kernel, grad):
             result['state_energies'] = (casresult[0] * u.hartree).defunits()
             result['ci_vectors'] = map(self._parse_fci_vector, casresult[2])
 
-            # potential_energy is ALWAYS the energy of the ground state
+            # potential_energy is the energy of the molecule's assigned state
             result['state_averaged_energy'] = result['potential_energy']
-            result['potential_energy'] = result['state_energies'][0]
+            result['potential_energy'] = result['state_energies'][self.mol.electronic_state_index]
             # TODO: add 'reference wavefunction' to result
             ao_obj = ref
         else:
@@ -313,7 +320,7 @@ def _build_theory(self, name, refobj):
         else:
             theory = THEORIES[name](refobj)
 
-        theory.callback = StatusLogger('%s/%s procedure:' % (self.params.theory, self.params.basis),
+        theory.callback = StatusLogger('%s procedure:' % self.theoryname,
                                        ['cycle', 'e_tot'],
                                        self.logger)
 
@@ -331,6 +338,21 @@ def _build_theory(self, name, refobj):
                ('0', '1'): 'b',
                ('1', '1'): '2'}
 
+    @property
+    def theoryname(self):
+        p = self.params
+        if p.theory == 'rks':
+            th = 'RKS(%s)' % p.functional.upper()
+        elif p.theory in ('casscf', 'casci'):
+            th = '%s(%d,%d)' % (p.theory.upper(), p.active_orbitals, p.active_electrons)
+            if p.theory == 'casscf' and p.state_average > 1:
+                th += ' SA-%d' % p.state_average
+        else:
+            th = p.theory.upper()
+
+        return '%s/%s' % (th, p.basis)
+
+
     def _parse_fci_vector(self, ci_vecmat):
         """ Translate the PySCF FCI matrix into a dictionary of configurations and weights
 
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index 8a6712f..caa31a0 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -802,9 +802,9 @@ def set_integrator(self, integrator, **params):
                      allexcept=['self'],
                      inject_kwargs={'assert_converged': False})
     def minimize(self, assert_converged=False, **kwargs):
-        """ Run a minimization based on the potential model.
+        """Perform an energy minimization (aka geometry optimization or relaxation).
 
-        If force_tolerance is not specified, the program defaults are used.
+        If ``force_tolerance`` is not specified, the program defaults are used.
         If specified, the largest force component must be less than force_tolerance
         and the RMSD must be less than 1/3 of it. (based on GAMESS OPTTOL keyword)
 
@@ -828,7 +828,6 @@ def minimize(self, assert_converged=False, **kwargs):
 
         return trajectory
 
-
     def _reset_methods(self):
         """
         Called whenever a property is changed that the energy model and/or integrator
@@ -895,6 +894,8 @@ class Molecule(AtomContainer,
             (they will be copied automatically if they already belong to another molecule)
         pdbname (str): Name of the PDB file
         charge (units.Scalar[charge]): molecule's formal charge
+        electronic_state_index (int): index of the molecule's electronic state
+
 
     Examples:
         Use the ``Molecule`` class to create copies of other molecules and substructures thereof:
@@ -958,7 +959,8 @@ def __init__(self, atomcontainer,
                  name=None, bond_graph=None,
                  copy_atoms=False,
                  pdbname=None,
-                 charge=None):
+                 charge=None,
+                 electronic_state_index=0):
         # NEW_FEATURE: deal with random number generators per-geometry
         # NEW_FEATURE: per-geometry output logging
         super(Molecule, self).__init__()
@@ -988,6 +990,7 @@ def __init__(self, atomcontainer,
         self.constraints = []
         self.energy_model = None
         self.integrator = None
+        self.electronic_state_index = electronic_state_index
 
         self.charge = utils.if_not_none(charge, sum(atom.formal_charge for atom in self.atoms))
 
diff --git a/moldesign/orbitals/orbitals.py b/moldesign/orbitals/orbitals.py
index ae45ebc..ab0501d 100644
--- a/moldesign/orbitals/orbitals.py
+++ b/moldesign/orbitals/orbitals.py
@@ -241,6 +241,9 @@ def __repr__(self):
         return '<%d %s %s in %s>' % (len(self), self.orbtype,
                                      self.__class__.__name__, str(self.wfn))
 
+    def __getitem__(self, item):
+        return self.orbitals[item]
+
     def _to_ao_density_matrix(self):
         c = self.coeffs * self.occupations[:, None]/2.0
         return 2.0*c.T.dot(c)
diff --git a/moldesign/units/quantity.py b/moldesign/units/quantity.py
index 7f8d921..b1b33db 100644
--- a/moldesign/units/quantity.py
+++ b/moldesign/units/quantity.py
@@ -195,9 +195,8 @@ def __mod__(self, other):
     # backwards-compatible name
     value_in = ureg.Quantity.m_as
 
-
     def defunits_value(self):
-        return self.defunits()._magnitude
+        return self.defunits().magnitude
 
     # defunits = ureg.Quantity.to_base_units  # replacing this with the new pint implementation
     def defunits(self):
diff --git a/moldesign/units/unitsystem.py b/moldesign/units/unitsystem.py
index 58be1c6..ed10531 100644
--- a/moldesign/units/unitsystem.py
+++ b/moldesign/units/unitsystem.py
@@ -12,7 +12,6 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-from .quantity import *
 from .constants import *
 
 
@@ -73,8 +72,12 @@ def convert(self, quantity):
         @param quantity: moldesign.external.pint.Quantity
         """
         baseunit = self.get_baseunit(quantity)
-        result = quantity.to(baseunit)
-        return result
+        if isinstance(baseunit, int):
+            assert baseunit == 1
+            return quantity * ureg.dimensionless
+        else:
+            result = quantity.to(baseunit)
+            return result
 
     def get_baseunit(self, quantity):
         # TODO: this needs to deal with angles

From 18f5fcef61d56986edb051d0e692d219ac1ee4b3 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 6 Sep 2016 22:15:41 -0700
Subject: [PATCH 41/64] Default minimizer automatically handles constraints

---
 moldesign/min/scipy.py | 16 ++++++++++--
 moldesign/min/smart.py | 56 ++++++++++++++++++++++++++++--------------
 2 files changed, 52 insertions(+), 20 deletions(-)

diff --git a/moldesign/min/scipy.py b/moldesign/min/scipy.py
index 816e4ca..78ece2a 100644
--- a/moldesign/min/scipy.py
+++ b/moldesign/min/scipy.py
@@ -15,6 +15,8 @@
 
 import scipy.optimize
 
+from moldesign import units as u
+
 from .base import MinimizerBase
 from . import toplevel
 
@@ -36,6 +38,8 @@ class ScipyMinimizer(MinimizerBase):
     """
     _strip_units = True
     _METHOD_NAME = None
+    _TAKES_FTOL = False
+    _TAKES_GTOL = False
 
     def run(self):
         print 'Starting geometry optimization: SciPy/%s with %s gradients'%(
@@ -48,7 +52,14 @@ def run(self):
         else: grad = None
 
         if self.force_tolerance is not None:
-            options['gtol'] = self.force_tolerance.defunits().magnitude
+            if self._TAKES_GTOL:
+                options['gtol'] = self.force_tolerance.defunits().magnitude
+            elif self._TAKES_FTOL:
+                print ('WARNING: this method does not use force to measure convergence; '
+                       'approximating force_tolerance keyword')
+                options['ftol'] = (self.force_tolerance * u.angstrom / 50.0).defunits_value()
+            else:
+                print ('WARNING: no convergence criteria for this method; using defaults')
 
         result = scipy.optimize.minimize(self.objective,
                                          self._coords_to_vector(self.mol.positions),
@@ -58,7 +69,6 @@ def run(self):
                                          options=options,
                                          constraints=self._make_constraints())
 
-        options['maxiter'] = max(options['maxiter']/5, 2)  # reduce number of steps if we need to enforce constraints
         self.traj.info = result
 
     def _make_constraints(self):
@@ -85,6 +95,7 @@ def jac(v):
 @exports
 class BFGS(ScipyMinimizer):
     _METHOD_NAME = 'bfgs'
+    _TAKES_GTOL = True
 
 
 bfgs = BFGS._as_function('bfgs')
@@ -95,6 +106,7 @@ class BFGS(ScipyMinimizer):
 @exports
 class SLSQP(ScipyMinimizer):
     _METHOD_NAME = 'SLSQP'
+    _TAKES_FTOL = True
 
 
 slsqp = SLSQP._as_function('slsqp')
diff --git a/moldesign/min/smart.py b/moldesign/min/smart.py
index b48b582..0fc3490 100644
--- a/moldesign/min/smart.py
+++ b/moldesign/min/smart.py
@@ -13,12 +13,12 @@
 # limitations under the License.
 
 from .base import MinimizerBase
-from . import toplevel, BFGS, GradientDescent
+from . import toplevel, BFGS, GradientDescent, SLSQP
 
 from moldesign import utils
 from moldesign import units as u
 
-BFGSTHRESH = 1.5 * u.eV / u.angstrom
+GDTHRESH = 1.5*u.eV/u.angstrom
 
 def exports(o):
     __all__.append(o.__name__)
@@ -29,45 +29,65 @@ def exports(o):
 @exports
 class SmartMin(MinimizerBase):
     """ Uses gradient descent until forces fall below a threshold,
-    then switches to BFGS.
+    then switches to BFGS (unconstrained) or SLSQP (constrained).
 
     Args:
-        bfgs_threshold (u.Scalar[force]): Maximum force on a single atom
+        gd_threshold (u.Scalar[force]): Use gradient descent if there are any forces larger
+           than this; use an approximate hessian method (BFGS or SLSQP) otherwise
 
     Note:
         Not really that smart.
     """
+    # TODO: use non-gradient methods if forces aren't available
 
     _strip_units = True
 
     @utils.args_from(MinimizerBase,
-                     inject_kwargs={'bfgs_threshold': BFGSTHRESH})
+                     inject_kwargs={'gd_threshold': GDTHRESH})
     def __init__(self, *args, **kwargs):
         self.args = args
         self.kwargs = kwargs
         super(SmartMin, self).__init__(*args, **kwargs)
-        self.bfgs_threshold = kwargs.get('bfgs_threshold', BFGSTHRESH)
+        self.gd_threshold = kwargs.get('gd_threshold', GDTHRESH)
 
     def run(self):
+        # If forces are already low, go directly to the quadratic convergence methods and return
+        forces = self.mol.calculate_forces()
+        if forces.max() <= self.gd_threshold:
+            spmin = self._make_quadratic_method()
+            spmin.run()
+            self.traj = spmin.traj
+            self.current_step = spmin.current_step
+            return
+
+        # Otherwise, remove large forces with gradient descent; exit if we pass the cycle limit
         descent_kwargs = self.kwargs.copy()
-        descent_kwargs['force_tolerance'] = self.bfgs_threshold
+        descent_kwargs['force_tolerance'] = self.gd_threshold
         descender = GradientDescent(*self.args, **descent_kwargs)
         descender.run()
-
         if descender.current_step >= self.nsteps:
             self.traj = descender.traj
             return
 
-        bfgs_kwargs = self.kwargs.copy()
-        bfgs_kwargs['_restart_from'] = descender.current_step
-        bfgs_kwargs['_restart_energy'] = descender._initial_energy
-        bfgs_kwargs.setdefault('frame_interval', descender.frame_interval)
-        bfgsmin = BFGS(*self.args, **bfgs_kwargs)
-        bfgsmin.current_step = descender.current_step
-        bfgsmin.run()
-
-        self.traj = descender.traj + bfgsmin.traj
-        self.current_step = bfgsmin.current_step
+        # Finally, use a quadratic method to converge the optimization
+        kwargs = dict(_restart_from=descender.current_step,
+                      _restart_energy=descender._initial_energy)
+        kwargs['frame_interval'] = self.kwargs.get('frame_interval',
+                                                   descender.frame_interval)
+        spmin = self._make_quadratic_method(kwargs)
+        spmin.current_step = descender.current_step
+        spmin.run()
+        self.traj = descender.traj + spmin.traj
+        self.current_step = spmin.current_step
+
+    def _make_quadratic_method(self, kwargs):
+        kw = self.kwargs.copy()
+        kw.update(kwargs)
+        if self.mol.constraints:
+            spmin = SLSQP(*self.args, **kw)
+        else:
+            spmin = BFGS(*self.args, **kw)
+        return spmin
 
 
 minimize = SmartMin._as_function('minimize')

From 9eab8ff4ea185b7c8ef4ecfcf2fdfaf9002f2feb Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 6 Sep 2016 22:18:16 -0700
Subject: [PATCH 42/64] Rename SLSQP to SequentialLeastSquares

---
 moldesign/min/scipy.py | 8 ++++----
 moldesign/min/smart.py | 4 ++--
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/moldesign/min/scipy.py b/moldesign/min/scipy.py
index 78ece2a..310a3a6 100644
--- a/moldesign/min/scipy.py
+++ b/moldesign/min/scipy.py
@@ -104,11 +104,11 @@ class BFGS(ScipyMinimizer):
 
 
 @exports
-class SLSQP(ScipyMinimizer):
+class SequentialLeastSquares(ScipyMinimizer):
     _METHOD_NAME = 'SLSQP'
     _TAKES_FTOL = True
 
 
-slsqp = SLSQP._as_function('slsqp')
-exports(slsqp)
-toplevel(slsqp)
+sequential_least_squares = SequentialLeastSquares._as_function('sequential_least_squares')
+exports(sequential_least_squares)
+toplevel(sequential_least_squares)
diff --git a/moldesign/min/smart.py b/moldesign/min/smart.py
index 0fc3490..f577b26 100644
--- a/moldesign/min/smart.py
+++ b/moldesign/min/smart.py
@@ -13,7 +13,7 @@
 # limitations under the License.
 
 from .base import MinimizerBase
-from . import toplevel, BFGS, GradientDescent, SLSQP
+from . import toplevel, BFGS, GradientDescent, SequentialLeastSquares
 
 from moldesign import utils
 from moldesign import units as u
@@ -84,7 +84,7 @@ def _make_quadratic_method(self, kwargs):
         kw = self.kwargs.copy()
         kw.update(kwargs)
         if self.mol.constraints:
-            spmin = SLSQP(*self.args, **kw)
+            spmin = SequentialLeastSquares(*self.args, **kw)
         else:
             spmin = BFGS(*self.args, **kw)
         return spmin

From 36d34cb036b837bf805eaea29965a38c7fafb911 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 7 Sep 2016 09:56:11 -0700
Subject: [PATCH 43/64] Add unit system tests

---
 moldesign/_tests/test_units.py | 60 +++++++++++++++++++++++++++++++++-
 moldesign/min/smart.py         |  3 +-
 moldesign/units/quantity.py    |  8 ++---
 moldesign/units/tools.py       | 24 +++++++++-----
 moldesign/units/unitsystem.py  |  7 ++--
 5 files changed, 84 insertions(+), 18 deletions(-)

diff --git a/moldesign/_tests/test_units.py b/moldesign/_tests/test_units.py
index d80e65b..99ad49a 100644
--- a/moldesign/_tests/test_units.py
+++ b/moldesign/_tests/test_units.py
@@ -66,8 +66,66 @@ def test_scalar_comparisons_to_zero_ignore_units():
     assert num > 0.0 * units.angstrom
     assert num > 0.0 * units.nm
 
+    with pytest.raises(units.DimensionalityError):
+        num > 0.0 * units.fs
+
 
 def test_array_comparisons_to_zero_ignore_units():
     num = [1, -2, 0]*units.angstrom
     assert ((num > 0) == [True, False, False]).all()
-    assert ((num == 0) == [False, False, True]).all()
\ No newline at end of file
+    assert ((num == 0) == [False, False, True]).all()
+
+
+def test_dimensionless_array_operations():
+    arr = np.arange(5) * units.ureg.dimensionless
+    assert (arr == [0, 1, 2, 3, 4]).all()
+
+    arr[1:5] = [100, 101, 102, 103]
+    assert (arr == [0, 100, 101, 102, 103]).all()
+
+    assert arr[4].units == units.ureg.dimensionless
+    assert arr[:3].units == units.ureg.dimensionless
+
+
+def test_dimensionless_array_unit_checks():
+    arr = np.arange(5) * units.ureg.dimensionless
+
+    with pytest.raises(units.DimensionalityError):
+        arr[0] = 5.0 * units.angstrom
+
+    with pytest.raises(units.DimensionalityError):
+        arr[:] = np.arange(5, 10) * units.angstrom
+
+    arr[:] = np.arange(5, 10)
+    assert (arr == np.arange(5, 10)).all()
+
+    arr[:] = np.arange(10, 15) * units.ureg.dimensionless
+    assert (arr == np.arange(10, 15)).all()
+
+
+def test_array_unit_checks():
+    arr = np.arange(5) * units.ureg.nm / units.ureg.fs
+
+    with pytest.raises(units.DimensionalityError):
+        arr[0] = 5.0 * units.angstrom
+
+    with pytest.raises(units.DimensionalityError):
+        arr[3] = 5.0
+
+    with pytest.raises(units.DimensionalityError):
+        arr[:] = np.arange(5, 10) * units.fs
+
+    arr[2:3] = np.arange(5, 6) * units.ureg.angstrom / units.ureg.fs
+    np.testing.assert_allclose(arr[2:3].magnitude,
+                               np.arange(5, 6)/10.0)
+
+    arr[:] = np.arange(10, 15) * units.ureg.micrometers / units.ureg.picoseconds
+    np.testing.assert_allclose(arr.magnitude,
+                               np.arange(10, 15))
+
+def test_default_unit_conversions():
+    assert abs(10.0 - (1.0*units.nm).defunits_value()) < 1e-10
+    assert abs(1000.0 - (1.0*units.ps).defunits_value()) < 1e-10
+    assert abs(1.0 - 6.022140857e23/((1.0*units.ureg.grams).defunits_value())) < 1e-6
+    assert abs(103.642685491 - (1.0*units.angstrom**2*units.dalton/units.fs**2).defunits_value()
+               ) < 1e-7
diff --git a/moldesign/min/smart.py b/moldesign/min/smart.py
index f577b26..150026f 100644
--- a/moldesign/min/smart.py
+++ b/moldesign/min/smart.py
@@ -80,7 +80,8 @@ def run(self):
         self.traj = descender.traj + spmin.traj
         self.current_step = spmin.current_step
 
-    def _make_quadratic_method(self, kwargs):
+    def _make_quadratic_method(self, kwargs=None):
+        if kwargs is None: kwargs = {}
         kw = self.kwargs.copy()
         kw.update(kwargs)
         if self.mol.constraints:
diff --git a/moldesign/units/quantity.py b/moldesign/units/quantity.py
index b1b33db..677814f 100644
--- a/moldesign/units/quantity.py
+++ b/moldesign/units/quantity.py
@@ -46,7 +46,7 @@ class MdtQuantity(ureg.Quantity):
     This is a 'patched' version of pint's quantities that can be pickled (slightly hacky)
     and supports more numpy operations.
     Users should never need to instantiate this directly - instead, construct
-    BuckyBall quantities by multiplying numbers/arrays with the pre-defined units
+    MDT quantities by multiplying numbers/arrays with the pre-defined units
 
     Examples:
         >>> 5.0 * units.femtoseconds
@@ -96,8 +96,7 @@ def __setitem__(self, key, value):
                 if self.dimensionless:  # case 1: this is OK if self is dimensionless
                     self.magnitude[key] = value
                 else:  # case 2: User tried to pass a number without units
-                    raise DimensionalityError('%s cannot be assigned to array with dimensions %s' %
-                                              (value, self.units))
+                    raise DimensionalityError(self.units, ureg.dimensionless)
             else:  # case 3: attribute error is unrelated to this
                 raise
 
@@ -156,7 +155,8 @@ def norm(self):
         return units * np.linalg.norm(self._magnitude)
 
     def dot(self, other):
-        """Compute norm but respect units
+        """ Dot product that correctly multiplies units
+
         Returns:
             MdtQuantity
         """
diff --git a/moldesign/units/tools.py b/moldesign/units/tools.py
index 299faff..9970115 100644
--- a/moldesign/units/tools.py
+++ b/moldesign/units/tools.py
@@ -17,12 +17,15 @@
 
 
 def units_transfer(from_var, to_var, force=False):
-    """
-    Give the "to_var" object the same units as "from_var"
-    :param from_var:
-    :param to_var:
-    :param force: Transfer the units even if from_var and to_var have incompatible units
-    :return:
+    """ Give the "to_var" object the same units as "from_var"
+
+    Args:
+        from_var (MdtQuantity): use this quantities units
+        to_var (MdtQuantity): apply units to this quantity
+        force (bool):  Transfer the units even if from_var and to_var have incompatible units
+
+    Returns:
+        MdtQuantity: to_var with from_var's units
     """
 
     # If from_var is not a Quantity-like object, return a normal python scalar
@@ -63,9 +66,12 @@ def array(qlist, baseunit=None):
     """ Facilitates creating an array with units - like numpy.array, but it also checks
      units for all components of the array
 
-    :param qlist: List-like object of quantity objects
-    :param baseunit: (optional) unit to standardize with
-    :return: Quantity object
+     Args:
+         qlist (List[MdtQuantity]): List-like object of quantity objects
+         baseunit (MdtUnit) unit to standardize with
+
+    Returns:
+        MdtQuantity: array with standardized units
     """
     if hasattr(qlist, 'units') and hasattr(qlist, 'magnitude'):
         return MdtQuantity(qlist)
diff --git a/moldesign/units/unitsystem.py b/moldesign/units/unitsystem.py
index ed10531..1385252 100644
--- a/moldesign/units/unitsystem.py
+++ b/moldesign/units/unitsystem.py
@@ -67,9 +67,10 @@ def momentum(self, f):
         self._momentum = f
 
     def convert(self, quantity):
-        """
-        Convert a quantity into this unit system
-        @param quantity: moldesign.external.pint.Quantity
+        """ Convert a quantity into this unit system
+
+        Args:
+            quantity (MdtQuantity): quantity to convert
         """
         baseunit = self.get_baseunit(quantity)
         if isinstance(baseunit, int):

From 3e6cd1f8cbd654efcaa5de42dfe66184f3c8e0f6 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 7 Sep 2016 11:08:11 -0700
Subject: [PATCH 44/64] Fix dihedral gradient sign error, add geometric
 gradient tests

---
 moldesign/_tests/test_geometry.py | 84 +++++++++++++++++++++++++++++++
 moldesign/geom/grads.py           |  2 +-
 2 files changed, 85 insertions(+), 1 deletion(-)

diff --git a/moldesign/_tests/test_geometry.py b/moldesign/_tests/test_geometry.py
index 363a39c..414ce87 100644
--- a/moldesign/_tests/test_geometry.py
+++ b/moldesign/_tests/test_geometry.py
@@ -15,6 +15,9 @@
 #       honored, test that it calcultes what it says it does, test that properties have the right
 #       units and array shapes, etc.
 
+# step for numerical derivative testing
+NUMDX = 0.0000005 * u.angstrom
+
 
 def typedfixture(*types, **kwargs):
     """This is a decorator that lets us associate fixtures with one or more arbitrary types.
@@ -119,6 +122,48 @@ def test_dihedral_sign_convention(four_particle_45_twist):
                                    315.0,
                                    decimal=8)
 
+
+def test_dihedral_gradient(four_particle_45_twist):
+    mol = four_particle_45_twist
+    calc_grad = u.array(mdt.dihedral_gradient(*mol.atoms)).defunits()
+    grads = np.zeros((4, 3)) * u.radian / u.angstrom
+    for iatom, atom in enumerate(mol.atoms):
+        apos = atom.position
+        for idim in xrange(3):
+            atom.position[idim] += NUMDX
+            dplus = mdt.dihedral(*mol.atoms)
+            atom.position[idim] -= 2.0 * NUMDX
+            dminus = mdt.dihedral(*mol.atoms)
+            grads[iatom, idim] = (dplus-dminus) / (2.0*NUMDX)
+            atom.position = apos
+
+    np.testing.assert_allclose(calc_grad.defunits_value(),
+                               grads.defunits_value(),
+                               atol=5.0*NUMDX.defunits_value())
+
+
+def test_dihedral_gradient_sign_convention(four_particle_45_twist):
+    mol = four_particle_45_twist
+    mol.atoms[-1].y += 0.4 * u.nm
+
+    calc_grad = u.array(mdt.dihedral_gradient(*mol.atoms)).defunits()
+    grads = np.zeros((4, 3)) * u.radian / u.angstrom
+    for iatom, atom in enumerate(mol.atoms):
+        apos = atom.position
+        for idim in xrange(3):
+            atom.position[idim] += NUMDX
+            dplus = mdt.dihedral(*mol.atoms)
+            atom.position[idim] -= 2.0 * NUMDX
+            dminus = mdt.dihedral(*mol.atoms)
+            grads[iatom, idim] = (dplus-dminus) / (2.0*NUMDX)
+            atom.position = apos
+
+    np.testing.assert_allclose(calc_grad.defunits_value(),
+                               grads.defunits_value(),
+                               atol=5.0*NUMDX.defunits_value())
+
+
+
 ########################
 # Angles               #
 ########################
@@ -129,7 +174,24 @@ def test_angle_measure(three_particle_right_angle):
                                    decimal=8)
 
 
+def test_angle_gradient(three_particle_right_angle):
+    mol = three_particle_right_angle
+
+    calc_grad = u.array(mdt.angle_gradient(*mol.atoms)).defunits()
+    grads = np.zeros((3, 3)) * u.radian / u.angstrom
+    for iatom, atom in enumerate(mol.atoms):
+        apos = atom.position
+        for idim in xrange(3):
+            atom.position[idim] += NUMDX
+            dplus = mdt.angle(*mol.atoms)
+            atom.position[idim] -= 2.0 * NUMDX
+            dminus = mdt.angle(*mol.atoms)
+            grads[iatom, idim] = (dplus-dminus) / (2.0*NUMDX)
+            atom.position = apos
 
+    np.testing.assert_allclose(calc_grad.defunits_value(),
+                               grads.defunits_value(),
+                               atol=5.0*NUMDX.defunits_value())
 
 
 ########################
@@ -183,3 +245,25 @@ def test_center_of_mass(four_particle_45_twist):
     desired_com_angstroms = np.array([0.1+0.4, -0.4, 0.0]) * 10.0 / 6.0
     np.testing.assert_almost_equal(mol.center_of_mass.defunits_value(),
                                    desired_com_angstroms)
+
+
+def test_distance_gradient(three_particle_right_angle):
+    mol = three_particle_right_angle
+
+    atoms = mol.atoms[:2]
+
+    calc_grad = u.array(mdt.distance_gradient(*atoms))
+    grads = np.zeros((2, 3))
+    for iatom, atom in enumerate(atoms):
+        apos = atom.position
+        for idim in xrange(3):
+            atom.position[idim] += NUMDX
+            dplus = mdt.distance(*atoms)
+            atom.position[idim] -= 2.0 * NUMDX
+            dminus = mdt.distance(*atoms)
+            grads[iatom, idim] = (dplus-dminus) / (2.0*NUMDX)
+            atom.position = apos
+
+    np.testing.assert_allclose(calc_grad,
+                               grads,
+                               atol=5.0*NUMDX.defunits_value())
\ No newline at end of file
diff --git a/moldesign/geom/grads.py b/moldesign/geom/grads.py
index a57e9ff..48448ac 100644
--- a/moldesign/geom/grads.py
+++ b/moldesign/geom/grads.py
@@ -96,4 +96,4 @@ def dihedral_gradient(a1, a2, a3, a4):
     vec2 = vec1 * (pijkj - 1.0) - vec4 * pklkj
     vec3 = vec4 * (pklkj - 1.0) - vec1 * pijkj
 
-    return vec1 * u.radians, vec2 * u.radians, vec3 * u.radians, vec4 * u.radians
\ No newline at end of file
+    return -vec1 * u.radians, -vec2 * u.radians, -vec3 * u.radians, -vec4 * u.radians

From 875be10511808c157438e4ef31f075a6527561b3 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 8 Sep 2016 18:19:30 -0700
Subject: [PATCH 45/64] Add SHAKE solver for position constraints

---
 moldesign/_tests/test_constraints.py |  49 +++++++++++++
 moldesign/_tests/test_geometry.py    |  26 ++++++-
 moldesign/geom/__init__.py           |   4 +-
 moldesign/geom/constraints.py        |  94 +++++++++++++++++-------
 moldesign/geom/grads.py              |  13 ++++
 moldesign/geom/monitor.py            |  69 ++++++++++++++++++
 moldesign/geom/shake.py              | 105 +++++++++++++++++++++++++++
 moldesign/molecules/molecule.py      |   3 +-
 8 files changed, 332 insertions(+), 31 deletions(-)
 create mode 100644 moldesign/_tests/test_constraints.py
 create mode 100644 moldesign/geom/monitor.py
 create mode 100644 moldesign/geom/shake.py

diff --git a/moldesign/_tests/test_constraints.py b/moldesign/_tests/test_constraints.py
new file mode 100644
index 0000000..bbaf830
--- /dev/null
+++ b/moldesign/_tests/test_constraints.py
@@ -0,0 +1,49 @@
+""" Tests constraint routines
+"""
+import pytest
+import numpy as np
+
+import moldesign as mdt
+from moldesign import units as u
+
+
+def _make_mol_with_n_hydrogens(n):
+    return mdt.Molecule([mdt.Atom('H') for i in xrange(n)])
+
+@pytest.fixture
+def four_particle_45_twist():
+    mol = _make_mol_with_n_hydrogens(4)
+    mol.positions = u.nm*[[0.1, 0.0, -0.5],
+                          [0.0, 0.0, -0.5],
+                          [0.0, 0.0, 0.5],
+                          [0.2, -0.2, 0.5]]
+
+    for iatom in xrange(3):
+        mol.atoms[iatom].bond_to(mol.atoms[iatom+1], 1)
+
+    return mol
+
+
+def test_dihedral_constraint_errors(four_particle_45_twist):
+    mol = four_particle_45_twist
+    constraint = mol.constrain_dihedral(*mol.atoms)
+
+    assert constraint.error() == 0.0
+
+    constraint.value = 30.0 * u.degrees
+    np.testing.assert_allclose(constraint.error().value_in(u.degrees), 15.0)
+
+    constraint.value = 60.0 * u.degrees
+    np.testing.assert_allclose(constraint.error().value_in(u.degrees), -15.0)
+
+
+def test_dihedral_constraint_errors_at_0(four_particle_45_twist):
+    mol = four_particle_45_twist
+    mol.atoms[3].position = [0.1, 0.0, 0.5] * u.angstrom
+
+    constraint = mol.constrain_dihedral(*mol.atoms)
+    assert constraint.error() == 0.0
+
+    for angle in (0, -10, 10, 90, -90) * u.degrees:
+        constraint.value = angle
+        np.testing.assert_allclose(constraint.error().value_in(u.degrees), -angle.magnitude)
diff --git a/moldesign/_tests/test_geometry.py b/moldesign/_tests/test_geometry.py
index 414ce87..a2189a6 100644
--- a/moldesign/_tests/test_geometry.py
+++ b/moldesign/_tests/test_geometry.py
@@ -266,4 +266,28 @@ def test_distance_gradient(three_particle_right_angle):
 
     np.testing.assert_allclose(calc_grad,
                                grads,
-                               atol=5.0*NUMDX.defunits_value())
\ No newline at end of file
+                               atol=5.0*NUMDX.defunits_value())
+
+
+#########################
+# Utilities             #
+#########################
+def test_sub_angles():
+    from moldesign.geom import sub_angles
+    np.testing.assert_allclose(sub_angles(np.pi*u.radian, np.pi/2.0*u.radian),
+                               np.pi/2.0 * u.radian)
+
+    np.testing.assert_allclose(sub_angles(360*u.degrees, 179*u.degrees),
+                               -179*u.degrees)
+
+    np.testing.assert_allclose(sub_angles(360*u.degrees, 3*u.degrees),
+                               -3*u.degrees)
+
+    np.testing.assert_allclose(sub_angles(720*u.degrees, -360*u.degrees),
+                               0*u.degrees)
+
+    np.testing.assert_allclose(sub_angles(180*u.degrees, 270*u.degrees),
+                               -90*u.degrees)
+
+    np.testing.assert_allclose(sub_angles(270*u.degrees, 0*u.degrees),
+                               -90*u.degrees)
diff --git a/moldesign/geom/__init__.py b/moldesign/geom/__init__.py
index 8470103..cbdc202 100644
--- a/moldesign/geom/__init__.py
+++ b/moldesign/geom/__init__.py
@@ -7,4 +7,6 @@ def toplevel(o):
 from .grads import *
 from .setcoord import *
 from .constraints import *
-from .symmetry import *
\ No newline at end of file
+from .symmetry import *
+from .monitor import *
+from .shake import *
diff --git a/moldesign/geom/constraints.py b/moldesign/geom/constraints.py
index b869560..06bd515 100644
--- a/moldesign/geom/constraints.py
+++ b/moldesign/geom/constraints.py
@@ -18,6 +18,7 @@
 from moldesign.mathutils import *
 from .coords import *
 from .grads import *
+from .grads import _atom_grad_to_mol_grad
 
 DIST_TOLERANCE = 1.0e-3 * u.angstrom
 DIST_FORCE_CONSTANT = 1000.0 * u.kcalpermol / (u.angstrom**2)
@@ -26,23 +27,20 @@
 
 
 class GeometryConstraint(object):
-    """
-    Base class - Keeps track of a 3D geometry constraint.
+    """ Base class - Keeps track of a 3D geometry constraint.
     The constraint is satisfied when self.current() == self.value
+
+    Args:
+        atoms (List[mdt.Atom]): atoms involved
+        value (u.Scalar): constrain the coordinate to this value
+        tolerance (u.Scalar): absolute tolerance (for iterative constraint enforcement)
+        force_constant (u.Scalar[force]): optional, only for minimizations and/or use in
+           restraints)
     """
     desc = 'base constraint'  # use this to identify the constraint in interfaces
     dof = 1  # number of degrees of freedom constrained (so that we can properly calculate temperature)
 
     def __init__(self, atoms, value=None, tolerance=None, force_constant=None):
-        """ Initialization:
-
-        Args:
-            atoms (List[mdt.Atom]): atoms involved
-            value (u.Scalar): constrain the coordinate to this value
-            tolerance (u.Scalar): absolute tolerance (for iterative constraint enforcement)
-            force_constant (u.Scalar[force]): optional, only for minimizations and/or use in
-               restraints)
-        """
         self.atoms = moldesign.molecules.atomcollections.AtomList(atoms)
         self.mol = self.atoms[0].molecule
         self.tolerance = tolerance
@@ -65,13 +63,7 @@ def gradient(self):
         .. math::
             \nabla G(\mathbf r)
         """
-        grad = np.zeros((self.mol.num_atoms, 3))
-        atomvecs = self.atomgrad(*self.atoms)
-        assert len(atomvecs) == len(self.atoms)
-        grad = grad * atomvecs[0].get_units()
-        for v, a in zip(atomvecs, self.atoms):
-            grad[a.index] = v
-        return grad
+        return _atom_grad_to_mol_grad(self.atoms, self.atomgrad(*self.atoms))
 
     def satisfied(self):
         """
@@ -110,7 +102,6 @@ def __str__(self):
             atoms=','.join([a.name for a in self.atoms]), self=self)
 
 
-@toplevel
 class DistanceConstraint(GeometryConstraint):
     desc = 'distance'
     atomgrad = staticmethod(distance_gradient)
@@ -128,7 +119,6 @@ def current(self):
     current.__doc__ = GeometryConstraint.current.__doc__
 
 
-@toplevel
 class AngleConstraint(GeometryConstraint):
     desc = 'angle'
     atomgrad = staticmethod(angle_gradient)
@@ -151,7 +141,6 @@ def error(self):
     error.__doc__ = GeometryConstraint.error.__doc__
 
 
-@toplevel
 class DihedralConstraint(GeometryConstraint):
     desc = 'dihedral'
     atomgrad = staticmethod(dihedral_gradient)
@@ -175,17 +164,27 @@ def error(self):
     error.__doc__ = GeometryConstraint.error.__doc__
 
 
-@toplevel
 class FixedPosition(GeometryConstraint):
-    """This constraint is different than the others because it's absolute, not relative"""
+    """Fixes a single atom at a given location
+
+    Note:
+        The gradient of this function is singular and discontinuous when the constraint is satisfied,
+        leading to poor results in iterative methods such as SHAKE.
+
+        In such cases, this constraint should be automatically replaced with three
+        :class:`FixedCoordinate` constraints on the atom's x, y, and z coordinates.
+    """
     desc = 'position'
     dof = 3
 
-    def __init__(self, atom, point=None, value=None,
+    def __init__(self, atom, value=None,
                  tolerance=DIST_TOLERANCE, force_constant=DIST_FORCE_CONSTANT):
         self.atom = atom
-        self.point = mdt.utils.if_not_none(point, atom.position.copy())
-        super(FixedPosition, self).__init__([atom], value=value,
+        if value is None:
+            self.value = mdt.utils.if_not_none(value, atom.position.copy())
+        else:
+            self.value = value.copy()
+        super(FixedPosition, self).__init__([atom], value=self.value,
                                             tolerance=tolerance, force_constant=force_constant)
 
     def current(self):
@@ -197,11 +196,50 @@ def error(self):
         return np.sqrt(diff.dot(diff))
     error.__doc__ = GeometryConstraint.error.__doc__
 
-    def atomgrad(self):
+    def atomgrad(self, atom=None):
         """
+        Note:
+            For numerical reasons, this returns a vector in the [1,1,1] direction if the
+            constraint is exactly met
+
         Returns:
             u.Vector[length]: unit vector from the constraint location to the atom's actual
                 location (len=3)
         """
+        if atom: assert atom is self.atom
         diff = self.atom.position - self.value
-        return normalized(diff)
\ No newline at end of file
+        grad = normalized(diff)
+        if (grad.magnitude == np.zeros(3)).all():
+            grad.magnitude[:] = np.ones(3) / np.sqrt(3)
+        return [grad]
+
+
+class FixedCoordinate(GeometryConstraint):
+    """Fixes a single, linear degree of freedom for an atom, so that it's constrained to a plane.
+
+    Args:
+        atom (moldesign.Atom): atom to constrain
+        vector (np.ndarray): direction to constrain
+        value (units.Scalar[length]): constraint value (i.e., we constrain the dot product of the
+            atom's position and the normalized direction vector to be this value)
+    """
+    desc = 'coordinate'
+    dof = 1
+
+    def __init__(self, atom, vector, value=None,
+                 tolerance=DIST_TOLERANCE, force_constant=DIST_FORCE_CONSTANT):
+        self.atom = atom
+        self.vector = normalized(vector)
+        if value is None:
+            self.value = mdt.utils.if_not_none(value, self.current())
+        else:
+            self.value = value.copy()
+        super(FixedCoordinate, self).__init__([atom], value=self.value,
+                                              tolerance=tolerance, force_constant=force_constant)
+
+    def current(self):
+        return self.atom.position.dot(self.vector)
+    current.__doc__ = GeometryConstraint.current.__doc__
+
+    def atomgrad(self, atom=None):
+        return [self.vector] * u.ureg.dimensionless  # that was easy
diff --git a/moldesign/geom/grads.py b/moldesign/geom/grads.py
index 48448ac..0b1ea8c 100644
--- a/moldesign/geom/grads.py
+++ b/moldesign/geom/grads.py
@@ -97,3 +97,16 @@ def dihedral_gradient(a1, a2, a3, a4):
     vec3 = vec4 * (pklkj - 1.0) - vec1 * pijkj
 
     return -vec1 * u.radians, -vec2 * u.radians, -vec3 * u.radians, -vec4 * u.radians
+
+
+def _atom_grad_to_mol_grad(atoms, grads):
+    """ Convert list of gradients on atoms to a full-dimensional Nx3 gradient list (with 0s for
+    uninvolved atoms)
+    """
+    m = atoms[0].molecule
+    if len(grads) != len(atoms):
+        raise ValueError('Number of gradients does not match number of atoms')
+    mol_grad = np.zeros((m.num_atoms, 3))*grads[0].get_units()
+    for v, a in zip(grads, atoms):
+        mol_grad[a.index] = v
+    return mol_grad
diff --git a/moldesign/geom/monitor.py b/moldesign/geom/monitor.py
new file mode 100644
index 0000000..9fd6585
--- /dev/null
+++ b/moldesign/geom/monitor.py
@@ -0,0 +1,69 @@
+# Copyright 2016 Autodesk Inc.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+import moldesign as mdt
+
+from . import toplevel
+from . import constraints, grads, coords, setcoord
+
+
+class Monitor(object):
+    def __init__(self, *atoms):
+        if len(atoms) != self.NUM_ATOMS:
+            raise ValueError('%s requires %d atoms, but %d passed' %
+                             (type(self), self.NUM_ATOMS, len(atoms)))
+        self.atoms = atoms
+
+    @property
+    def value(self):
+        return self.GETTER(*self.atoms)
+
+    @value.setter
+    def value(self, val):
+        args = self.atoms + (val,)
+        self.SETTER(*args)
+
+    def gradient(self):
+        return grads._atom_grad_to_mol_grad(self.atoms, self.GRAD(*self.atoms))
+
+    @mdt.utils.kwargs_from(constraints.GeometryConstraint)
+    def constrain(self, **kwargs):
+        return self.CONSTRAINT(*self.atoms, **kwargs)
+
+
+@toplevel
+class DistanceMonitor(Monitor):
+    NUM_ATOMS = 2
+    GETTER = staticmethod(coords.distance)
+    SETTER = staticmethod(setcoord.set_distance)
+    GRAD = staticmethod(grads.distance_gradient)
+    CONSTRAINT = constraints.DistanceConstraint
+
+
+@toplevel
+class AngleMonitor(Monitor):
+    NUM_ATOMS = 3
+    GETTER = staticmethod(coords.angle)
+    SETTER = staticmethod(setcoord.set_angle)
+    GRAD = staticmethod(grads.angle_gradient)
+    COSTRAINT = constraints.AngleConstraint
+
+
+@toplevel
+class DihedralMonitor(Monitor):
+    NUM_ATOMS = 4
+    GETTER = staticmethod(coords.dihedral)
+    SETTER = staticmethod(setcoord.set_dihedral)
+    GRAD = staticmethod(grads.dihedral_gradient)
+    CONSTRAINT = constraints.DihedralConstraint
diff --git a/moldesign/geom/shake.py b/moldesign/geom/shake.py
new file mode 100644
index 0000000..d3c9276
--- /dev/null
+++ b/moldesign/geom/shake.py
@@ -0,0 +1,105 @@
+# Copyright 2016 Autodesk Inc.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+import itertools
+import numpy as np
+import moldesign as mdt
+from moldesign import units as u
+
+from .constraints import FixedCoordinate, FixedPosition
+
+
+def shake_position(mol, prev_positions, max_cycles=100, use_masses=True):
+    """ Satisfy all molecular constraints using the SHAKE algorithm
+
+    Args:
+        mol (moldesign.Molecule): molecule with unsatisfied constraints
+        prev_positions (mdt.units.Array[length]): positions prior to move
+        max_cycles (int): halt and raise an exception after this many cycles
+
+    Note:
+        This algorithm does badly if constraint function gradients go to 0.
+
+    References:
+        R. Elber, A. Ruymgaart, B. Hess: SHAKE Parallelization.
+            Eur Phys J Spec Top. 2011 Nov 1; 200(1): 211.
+            doi:10.1140/epjst/e2011-01525-9
+    """
+    constraints = []
+    for c in mol.constraints:  # Replace FixedPosition with 3 FixedCoordinates - it's better behaved
+        if isinstance(c, FixedPosition):
+            for i in xrange(3):
+                vec = np.zeros(3)
+                vec[i] = 1.0
+                constraints.append(FixedCoordinate(c.atom,  vec, value=c.value[i]))
+        else:
+            constraints.append(c)
+
+    # ---array shapes---
+    # prevgrad, currgrad: (num_constr, 3N)
+    # values: (num_constr,)
+    # A: (num_constr, num_constr)
+    # multipliers: (num_constr, )
+    # delta: (3N,)
+    curr = mol.positions.copy()
+    prev = prev_positions.copy()
+    mol.positions = prev
+    prevgrad = np.array([_clean_grad_array(c.gradient()) for c in constraints])
+    mol.positions = curr
+
+    if use_masses:
+        dim_masses = mol.dim_masses
+    else:
+        dim_masses = np.ones((mol.num_atoms, 3)) * u.default.mass
+    flat_masses = dim_masses.defunits_value().flatten()
+
+    for i in xrange(max_cycles):
+        for c in mol.constraints:
+            if not c.satisfied():
+                break
+        else:
+            return  # e.g., we're done
+
+        print ' '.join([str(c.error()) for c in constraints])
+
+        # Get constraint derivatives
+        # Note: we remove units here because pint does not handle arrays with heterogeneous units
+        values = np.array([c.error().defunits_value() for c in constraints])
+        currgrad = np.array([_clean_grad_array(c.gradient()) for c in constraints])
+
+        A = np.dot(currgrad/flat_masses, prevgrad.T)
+        multipliers = np.linalg.solve(A, values)
+
+        # reapply units and adjust positions
+        delta = multipliers.dot(prevgrad).reshape(mol.num_atoms, 3) * \
+                u.default.mass * u.default.length
+
+        mol.positions -= delta/dim_masses
+
+    else:
+        raise mdt.exceptions.NoConvergence('SHAKE did not converge after %d iterations' %
+                                           max_cycles)
+
+
+def _clean_grad_array(a):
+    """ Remove units and flatten array
+    """
+    return a.defunits_value().flatten()
+
+
+
+
+
+
+
+
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index caa31a0..91aa958 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -126,7 +126,7 @@ def constrain_dihedral(self, atom1, atom2, atom3, atom4, angle=None):
             angle ([angle]): angle value (default: current angle)
 
         Returns:
-            moldesign.geometry.AngleConstraint: constraint object
+            moldesign.geom.AngleConstraint: constraint object
         """
         from moldesign import geom
         self.constraints.append(
@@ -921,6 +921,7 @@ class Molecule(AtomContainer,
             accessed as ``mol.chains[list_index]`` or ``mol.chains[chain_name]``
         name (str): A descriptive name for molecule
         charge (units.Scalar[charge]): molecule's formal charge
+        constraints (List[moldesign.geom.GeometryConstraint]): list of constraints
         ndims (int): length of the positions, momenta, and forces arrays (usually 3*self.num_atoms)
         num_atoms (int): number of atoms (synonym: natoms)
         num_bonds (int): number of bonds (synonym: nbonds)

From 7d01f4195775100e2f209758ad953502a7d2b127 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 8 Sep 2016 18:20:35 -0700
Subject: [PATCH 46/64] Misc bugfixes and import optimization

---
 moldesign/geom/symmetry.py             | 2 +-
 moldesign/mathutils.py                 | 2 +-
 moldesign/min/base.py                  | 6 +++---
 moldesign/min/scipy.py                 | 4 ++--
 moldesign/min/smart.py                 | 3 ++-
 moldesign/molecules/atomcollections.py | 5 +++--
 6 files changed, 12 insertions(+), 10 deletions(-)

diff --git a/moldesign/geom/symmetry.py b/moldesign/geom/symmetry.py
index f638017..a726a15 100644
--- a/moldesign/geom/symmetry.py
+++ b/moldesign/geom/symmetry.py
@@ -13,7 +13,6 @@
 # limitations under the License.
 
 import numpy as np
-import scipy.spatial.distance
 
 import moldesign as mdt
 from moldesign import units as u
@@ -83,6 +82,7 @@ def get_symmetrized_coords(self, elem):
         Symmetrize the molecule based on the symmetry operation
         This will work as long as the symmetry operation brings each atom closest to a symmetry relation.
         """
+        import scipy.spatial.distance
 
         # First, apply the transformation
         oriented_coords = self.orientation
diff --git a/moldesign/mathutils.py b/moldesign/mathutils.py
index d02f23f..158948a 100644
--- a/moldesign/mathutils.py
+++ b/moldesign/mathutils.py
@@ -66,7 +66,7 @@ def safe_arccos(costheta):
 
 
 def sub_angles(a, b):
-    """ Subtract two angles, keeping the result within [0,360)
+    """ Subtract two angles, keeping the result within [-180,180)
     """
     c = a - b
     return (c + 180.0 * u.degrees) % (360.0 * u.degrees) - (180.0 * u.degrees)
diff --git a/moldesign/min/base.py b/moldesign/min/base.py
index 872f312..b7bea4e 100644
--- a/moldesign/min/base.py
+++ b/moldesign/min/base.py
@@ -135,8 +135,8 @@ def callback(self, *args):
 
         self.mol.calculate(self.request_list)
         self.traj.new_frame(minimization_step=self.current_step,
-                       annotation='minimization steps:%d (energy=%s)' %
-                                  (self.current_step, self.mol.potential_energy))
+                            annotation='minimization steps:%d (energy=%s)'%
+                                       (self.current_step, self.mol.potential_energy))
         if self.nsteps is None:
             message = ['Minimization step %d' % self.current_step]
         else:
@@ -150,7 +150,7 @@ def callback(self, *args):
             force = self._last_grad
 
             message.append(u'RMS \u2207E={rmsf.magnitude:.3e}, '
-                           u'max \u2207E={mf.magnitude:.3e}{mf.units}'.format(
+                           u'max \u2207E={mf.magnitude:.3e} {mf.units}'.format(
                 rmsf=np.sqrt(force.dot(force) / self.mol.ndims),
                 mf=np.abs(force).max()))
 
diff --git a/moldesign/min/scipy.py b/moldesign/min/scipy.py
index 310a3a6..e321dff 100644
--- a/moldesign/min/scipy.py
+++ b/moldesign/min/scipy.py
@@ -13,8 +13,6 @@
 # limitations under the License.
 from __future__ import absolute_import
 
-import scipy.optimize
-
 from moldesign import units as u
 
 from .base import MinimizerBase
@@ -42,6 +40,8 @@ class ScipyMinimizer(MinimizerBase):
     _TAKES_GTOL = False
 
     def run(self):
+        import scipy.optimize
+
         print 'Starting geometry optimization: SciPy/%s with %s gradients'%(
             self._METHOD_NAME, self.gradtype)
         options = {'disp': True}
diff --git a/moldesign/min/smart.py b/moldesign/min/smart.py
index 150026f..f0edc56 100644
--- a/moldesign/min/smart.py
+++ b/moldesign/min/smart.py
@@ -45,10 +45,11 @@ class SmartMin(MinimizerBase):
     @utils.args_from(MinimizerBase,
                      inject_kwargs={'gd_threshold': GDTHRESH})
     def __init__(self, *args, **kwargs):
+        self.gd_threshold = kwargs.pop('gd_threshold', GDTHRESH)
         self.args = args
         self.kwargs = kwargs
         super(SmartMin, self).__init__(*args, **kwargs)
-        self.gd_threshold = kwargs.get('gd_threshold', GDTHRESH)
+
 
     def run(self):
         # If forces are already low, go directly to the quadratic convergence methods and return
diff --git a/moldesign/molecules/atomcollections.py b/moldesign/molecules/atomcollections.py
index a5a6153..b97cfe1 100644
--- a/moldesign/molecules/atomcollections.py
+++ b/moldesign/molecules/atomcollections.py
@@ -15,7 +15,6 @@
 import copy
 
 import numpy as np
-from scipy.spatial import distance as spd
 
 import moldesign as mdt
 from moldesign import units as u
@@ -104,13 +103,15 @@ def calc_distance_array(self, other=None):
             >>> dists = self.calc_distance_array(other)
             >>> dists[i, j] == self.atoms[i].distance(other.atoms[j])
         """
+        from scipy.spatial.distance import cdist
+
         other = utils.if_not_none(other, self)
         try:
             other_positions = other.positions.defunits_value()
         except AttributeError:
             other_positions = np.array([other.position.defunits_value()])
 
-        distances = spd.cdist(self.positions.defunits_value(), other_positions)
+        distances = cdist(self.positions.defunits_value(), other_positions)
         return distances * u.default.length
 
     def calc_displacements(self):

From 5e304720811412f83abe0859731907db0802a434 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Thu, 8 Sep 2016 18:22:17 -0700
Subject: [PATCH 47/64] Add GeometryMonitor classes for easier coordinate
 tracking

---
 moldesign/geom/monitor.py | 44 +++++++++++++++++++++++++++++++++++++--
 moldesign/geom/shake.py   |  2 --
 moldesign/min/descent.py  | 13 ------------
 3 files changed, 42 insertions(+), 17 deletions(-)

diff --git a/moldesign/geom/monitor.py b/moldesign/geom/monitor.py
index 9fd6585..8b6645c 100644
--- a/moldesign/geom/monitor.py
+++ b/moldesign/geom/monitor.py
@@ -39,7 +39,47 @@ def gradient(self):
 
     @mdt.utils.kwargs_from(constraints.GeometryConstraint)
     def constrain(self, **kwargs):
-        return self.CONSTRAINT(*self.atoms, **kwargs)
+        """ Constrain this coordinate.
+
+        This will add a new item to the parent molecule's constraint list.
+
+        Args:
+            **kwargs (dict): kwargs for constraints.GeometryConstraint
+
+        Returns:
+            constraints.GeometryConstraint: the constraint object
+        """
+        c = self.CONSTRAINT(*self.atoms, **kwargs)
+        mol = self.atoms[0].molecule
+        for atom in mol.atoms[1:]:
+            if atom.molecule is not mol:
+                raise ValueError("Can't create constraint; atoms are not part of the same Molecule")
+        mol.constraints.append(c)
+        return c
+
+    def __call__(self, obj):
+        """ Calculate this value for the given trajectory
+
+        Args:
+            obj (mdt.Molecule or mdt.Trajectory): molecule or trajectory to measure
+
+        Returns:
+            moldesign.units.Quantity: this coordinate's value (for a molecule), or a list of values
+               (for a trajectory)
+
+        Note:
+            Atoms are identified by their index only; the atoms defined in the Monitor must have
+            the same indices as those in the passed object
+        """
+        return self.GETTER(*(obj.atoms[a.index] for a in self.atoms))
+
+    def __str__(self):
+        return '%s: %s' % (type(self).__name__, self.value)
+
+    def __repr__(self):
+        return '<%s for atoms %s: %s>' % (type(self).__name__,
+                                                ','.join(str(atom.index) for atom in self.atoms),
+                                                self.value)
 
 
 @toplevel
@@ -57,7 +97,7 @@ class AngleMonitor(Monitor):
     GETTER = staticmethod(coords.angle)
     SETTER = staticmethod(setcoord.set_angle)
     GRAD = staticmethod(grads.angle_gradient)
-    COSTRAINT = constraints.AngleConstraint
+    CONSTRAINT = constraints.AngleConstraint
 
 
 @toplevel
diff --git a/moldesign/geom/shake.py b/moldesign/geom/shake.py
index d3c9276..8862b42 100644
--- a/moldesign/geom/shake.py
+++ b/moldesign/geom/shake.py
@@ -70,8 +70,6 @@ def shake_position(mol, prev_positions, max_cycles=100, use_masses=True):
         else:
             return  # e.g., we're done
 
-        print ' '.join([str(c.error()) for c in constraints])
-
         # Get constraint derivatives
         # Note: we remove units here because pint does not handle arrays with heterogeneous units
         values = np.array([c.error().defunits_value() for c in constraints])
diff --git a/moldesign/min/descent.py b/moldesign/min/descent.py
index 3108f95..6b89b78 100644
--- a/moldesign/min/descent.py
+++ b/moldesign/min/descent.py
@@ -57,19 +57,6 @@ def __init__(self, mol, max_atom_move=0.075*u.angstrom,
         self._last_energy = None
 
     def run(self):
-        self.run_once()
-        self.nsteps = max(self.nsteps / 5, 2)
-        for i in xrange(3):  # try to satisfy constraints
-            if all(c.satisfied() for c in self.mol.constraints): break
-            self.restraint_multiplier += 0.5
-            print '\nWarning: constraints not satisfied - new restraint multiplier %f ...' % \
-                  self.restraint_multiplier
-            self.run_once()
-
-        if not all(c.satisfied() for c in self.mol.constraints):
-            print 'WARNING! Constraints not satisfied'
-
-    def run_once(self):
         print 'Starting geometry optimization: built-in gradient descent'
         lastproperties = self.mol.calculate()
         lastenergy = self.objective(self._coords_to_vector(self.mol.positions))

From 76766c2738684b431338e00d44cde81bc3d28659 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 9 Sep 2016 11:04:04 -0700
Subject: [PATCH 48/64] Constraint and geometric gradient tests

---
 moldesign/_tests/helpers.py          |  43 ++++++++++
 moldesign/_tests/test_constraints.py | 121 ++++++++++++++++++++++++++-
 moldesign/_tests/test_geometry.py    |  87 +++++++------------
 moldesign/geom/shake.py              |   7 +-
 moldesign/models/pyscf.py            |   2 -
 moldesign/molecules/molecule.py      |   2 +
 6 files changed, 195 insertions(+), 67 deletions(-)
 create mode 100644 moldesign/_tests/helpers.py

diff --git a/moldesign/_tests/helpers.py b/moldesign/_tests/helpers.py
new file mode 100644
index 0000000..269244f
--- /dev/null
+++ b/moldesign/_tests/helpers.py
@@ -0,0 +1,43 @@
+import moldesign as mdt
+from moldesign import units as u
+import numpy as np
+
+DEFSTEP = 0.0000005*u.angstrom
+
+
+def num_grad(mol, fn, step=DEFSTEP, fnargs=None, fnkwargs=None):
+    grad = None
+    origpos = mol.positions.copy()
+    if fnargs is None:
+        fnargs = tuple()
+    if fnkwargs is None:
+        fnkwargs = dict()
+
+    for iatom, atom in enumerate(mol.atoms):
+        for idim in xrange(3):
+            atom.position[idim] += step
+            vplus = fn(*fnargs, **fnkwargs)
+            atom.position[idim] -= 2.0 * step
+            vminus = fn(*fnargs, **fnkwargs)
+            mol.positions = origpos  # reset positions
+
+            if grad is None:
+                grad = np.zeros(mol.positions.shape) * vplus.units/mol.positions.units
+            grad[iatom, idim] = (vplus - vminus) / (2.0*step)
+
+    return grad
+
+
+def _make_mol_with_n_hydrogens(n):
+    return mdt.Molecule([mdt.Atom('H') for i in xrange(n)])
+
+
+class ZeroEnergy(mdt.models.EnergyModelBase):
+    """ All 0, all the time
+    """
+    def prep(self):
+        pass
+
+    def calculate(self):
+        return dict(potential_energy=0.0*u.default.energy,
+                    forces=np.zeros(self.mol.positions.shape)*u.default.force)
\ No newline at end of file
diff --git a/moldesign/_tests/test_constraints.py b/moldesign/_tests/test_constraints.py
index bbaf830..71be63d 100644
--- a/moldesign/_tests/test_constraints.py
+++ b/moldesign/_tests/test_constraints.py
@@ -6,13 +6,25 @@
 import moldesign as mdt
 from moldesign import units as u
 
+from . import helpers
+
+registered_types = {}
+
+def typedfixture(*types, **kwargs):
+    """This is a decorator that lets us associate fixtures with one or more arbitrary types.
+    We'll later use this type to determine what tests to run on the result"""
+
+    def fixture_wrapper(func):
+        for t in types:
+            registered_types.setdefault(t, []).append(func.__name__)
+        return pytest.fixture(**kwargs)(func)
+
+    return fixture_wrapper
 
-def _make_mol_with_n_hydrogens(n):
-    return mdt.Molecule([mdt.Atom('H') for i in xrange(n)])
 
 @pytest.fixture
 def four_particle_45_twist():
-    mol = _make_mol_with_n_hydrogens(4)
+    mol = helpers._make_mol_with_n_hydrogens(4)
     mol.positions = u.nm*[[0.1, 0.0, -0.5],
                           [0.0, 0.0, -0.5],
                           [0.0, 0.0, 0.5],
@@ -24,17 +36,118 @@ def four_particle_45_twist():
     return mol
 
 
+@typedfixture('constraint')
+def dihedral_constraint_satisfied(four_particle_45_twist):
+    mol = four_particle_45_twist
+    c = mol.constrain_dihedral(*mol.atoms)
+    return mol, c
+
+
+@typedfixture('constraint')
+def dihedral_constraint_unsatisfied(dihedral_constraint_satisfied):
+    mol, c = dihedral_constraint_satisfied
+    mol.atoms[0].z += 0.1*u.angstrom
+    mol.atoms[1].x += -1.0 * u.angstrom
+    mol.atoms[2].z -= -0.6 * u.angstrom
+    return mol, c
+
+
+@typedfixture('constraint')
+def angle_constraint_satisfied(four_particle_45_twist):
+    mol = four_particle_45_twist
+    c = mol.constrain_angle(*mol.atoms[:3])
+    return mol, c
+
+
+@typedfixture('constraint')
+def angle_constraint_unsatisfied(angle_constraint_satisfied):
+    mol, c = angle_constraint_satisfied
+    mol.atoms[1].x += -1.0 * u.angstrom
+    mol.atoms[2].z -= -0.6 * u.angstrom
+    return mol, c
+
+
+@typedfixture('constraint')
+def distance_constraint_satisfied(four_particle_45_twist):
+    mol = four_particle_45_twist
+    c = mol.constrain_distance(mol.atoms[1], mol.atoms[2])
+    return mol, c
+
+
+@typedfixture('constraint')
+def distance_constraint_unsatisfied(distance_constraint_satisfied):
+    mol, c = distance_constraint_satisfied
+    mol.atoms[1].x += -1.0 * u.angstrom
+    mol.atoms[2].z -= -0.6 * u.angstrom
+    return mol, c
+
+
+@typedfixture('constraint')
+def atom_position_constraint_unsatisfied(four_particle_45_twist):
+    mol = four_particle_45_twist
+    c = mol.constrain_atom(mol.atoms[2])
+    mol.atoms[2].x += 1.0*u.angstrom  # the gradient is singular when exactly satisfied
+    return mol, c
+
+
+@typedfixture('constraint')
+def atom_coordinate_constraint_satisfied(four_particle_45_twist):
+    mol = four_particle_45_twist
+    c = mdt.geom.FixedCoordinate(mol.atoms[3], vector=np.array([1,1,-1]))
+    return mol, c
+
+
+@typedfixture('constraint')
+def angle_constraint_unsatisfied(atom_coordinate_constraint_satisfied):
+    mol, c = atom_coordinate_constraint_satisfied
+    mol.atoms[3].x += -1.0 * u.angstrom
+    mol.atoms[3].y -= -1.0 * u.angstrom
+    return mol, c
+
+
+def test_distance_constraint(distance_constraint_satisfied):
+    mol, c = distance_constraint_satisfied
+
+    # satisfied
+    np.testing.assert_allclose(c.current().value_in(u.nm),
+                               1.0)
+    assert c.satisfied()
+    assert abs(c.error().value_in(u.nm)) <= 1e-10
+
+    # unsatisfied
+    mol.atoms[1].z = -0.6 * u.nm
+    assert not c.satisfied()
+    assert abs(c.error().value_in(u.nm) - 0.1) <= 1e-10
+
+
+@pytest.mark.parametrize('objkey', registered_types['constraint'])
+def test_constraint_gradient(objkey, request):
+    mol, c = request.getfuncargvalue(objkey)
+
+    calc_grad = c.gradient()
+    num_grad = helpers.num_grad(mol, c.error)
+    np.testing.assert_allclose(num_grad.defunits_value(),
+                               calc_grad.defunits_value(),
+                               atol=5.0*helpers.DEFSTEP.defunits_value())
+
+
+
 def test_dihedral_constraint_errors(four_particle_45_twist):
     mol = four_particle_45_twist
     constraint = mol.constrain_dihedral(*mol.atoms)
 
     assert constraint.error() == 0.0
+    assert constraint.satisfied()
 
     constraint.value = 30.0 * u.degrees
     np.testing.assert_allclose(constraint.error().value_in(u.degrees), 15.0)
+    assert not constraint.satisfied()
+
 
     constraint.value = 60.0 * u.degrees
     np.testing.assert_allclose(constraint.error().value_in(u.degrees), -15.0)
+    assert not constraint.satisfied()
+
 
 
 def test_dihedral_constraint_errors_at_0(four_particle_45_twist):
@@ -43,7 +156,9 @@ def test_dihedral_constraint_errors_at_0(four_particle_45_twist):
 
     constraint = mol.constrain_dihedral(*mol.atoms)
     assert constraint.error() == 0.0
+    assert constraint.satisfied()
 
     for angle in (0, -10, 10, 90, -90) * u.degrees:
         constraint.value = angle
         np.testing.assert_allclose(constraint.error().value_in(u.degrees), -angle.magnitude)
+
diff --git a/moldesign/_tests/test_geometry.py b/moldesign/_tests/test_geometry.py
index a2189a6..42c64f7 100644
--- a/moldesign/_tests/test_geometry.py
+++ b/moldesign/_tests/test_geometry.py
@@ -9,6 +9,8 @@
 import moldesign as mdt
 from moldesign import units as u
 
+from . import helpers
+
 registered_types = {}
 
 # TODO: automated method testing based on its metadata - i.e. test to make sure parameters are
@@ -16,7 +18,6 @@
 #       units and array shapes, etc.
 
 # step for numerical derivative testing
-NUMDX = 0.0000005 * u.angstrom
 
 
 def typedfixture(*types, **kwargs):
@@ -122,46 +123,30 @@ def test_dihedral_sign_convention(four_particle_45_twist):
                                    315.0,
                                    decimal=8)
 
+# TODO: test behavior at discontinuities (180, -180)
 
 def test_dihedral_gradient(four_particle_45_twist):
     mol = four_particle_45_twist
-    calc_grad = u.array(mdt.dihedral_gradient(*mol.atoms)).defunits()
-    grads = np.zeros((4, 3)) * u.radian / u.angstrom
-    for iatom, atom in enumerate(mol.atoms):
-        apos = atom.position
-        for idim in xrange(3):
-            atom.position[idim] += NUMDX
-            dplus = mdt.dihedral(*mol.atoms)
-            atom.position[idim] -= 2.0 * NUMDX
-            dminus = mdt.dihedral(*mol.atoms)
-            grads[iatom, idim] = (dplus-dminus) / (2.0*NUMDX)
-            atom.position = apos
+
+    dihe = mdt.DihedralMonitor(*mol.atoms)
+    calc_grad = dihe.gradient()
+    num_grad = helpers.num_grad(mol, lambda: dihe.value)
 
     np.testing.assert_allclose(calc_grad.defunits_value(),
-                               grads.defunits_value(),
-                               atol=5.0*NUMDX.defunits_value())
+                               num_grad.defunits_value(),
+                               atol=5.0*helpers.DEFSTEP.defunits_value())
 
 
 def test_dihedral_gradient_sign_convention(four_particle_45_twist):
     mol = four_particle_45_twist
     mol.atoms[-1].y += 0.4 * u.nm
+    dihe = mdt.DihedralMonitor(*mol.atoms)
+    calc_grad = dihe.gradient()
+    num_grad = helpers.num_grad(mol, lambda: dihe.value)
 
-    calc_grad = u.array(mdt.dihedral_gradient(*mol.atoms)).defunits()
-    grads = np.zeros((4, 3)) * u.radian / u.angstrom
-    for iatom, atom in enumerate(mol.atoms):
-        apos = atom.position
-        for idim in xrange(3):
-            atom.position[idim] += NUMDX
-            dplus = mdt.dihedral(*mol.atoms)
-            atom.position[idim] -= 2.0 * NUMDX
-            dminus = mdt.dihedral(*mol.atoms)
-            grads[iatom, idim] = (dplus-dminus) / (2.0*NUMDX)
-            atom.position = apos
-
-    np.testing.assert_allclose(calc_grad.defunits_value(),
-                               grads.defunits_value(),
-                               atol=5.0*NUMDX.defunits_value())
-
+    np.testing.assert_allclose(calc_grad,
+                               num_grad,
+                               atol=5.0*helpers.DEFSTEP.defunits_value())
 
 
 ########################
@@ -177,21 +162,14 @@ def test_angle_measure(three_particle_right_angle):
 def test_angle_gradient(three_particle_right_angle):
     mol = three_particle_right_angle
 
-    calc_grad = u.array(mdt.angle_gradient(*mol.atoms)).defunits()
-    grads = np.zeros((3, 3)) * u.radian / u.angstrom
-    for iatom, atom in enumerate(mol.atoms):
-        apos = atom.position
-        for idim in xrange(3):
-            atom.position[idim] += NUMDX
-            dplus = mdt.angle(*mol.atoms)
-            atom.position[idim] -= 2.0 * NUMDX
-            dminus = mdt.angle(*mol.atoms)
-            grads[iatom, idim] = (dplus-dminus) / (2.0*NUMDX)
-            atom.position = apos
+    ang = mdt.AngleMonitor(*mol.atoms)
+    assert abs(ang.value.value_in(u.degrees) - 90.0) <= 1.0e-8
+    calc_grad = ang.gradient()
+    num_grad = helpers.num_grad(mol, lambda:ang.value)
 
     np.testing.assert_allclose(calc_grad.defunits_value(),
-                               grads.defunits_value(),
-                               atol=5.0*NUMDX.defunits_value())
+                               num_grad.defunits_value(),
+                               atol=5.0*helpers.DEFSTEP.defunits_value())
 
 
 ########################
@@ -250,24 +228,15 @@ def test_center_of_mass(four_particle_45_twist):
 def test_distance_gradient(three_particle_right_angle):
     mol = three_particle_right_angle
 
-    atoms = mol.atoms[:2]
-
-    calc_grad = u.array(mdt.distance_gradient(*atoms))
-    grads = np.zeros((2, 3))
-    for iatom, atom in enumerate(atoms):
-        apos = atom.position
-        for idim in xrange(3):
-            atom.position[idim] += NUMDX
-            dplus = mdt.distance(*atoms)
-            atom.position[idim] -= 2.0 * NUMDX
-            dminus = mdt.distance(*atoms)
-            grads[iatom, idim] = (dplus-dminus) / (2.0*NUMDX)
-            atom.position = apos
+    dist = mdt.DistanceMonitor(*mol.atoms[:2])
+    assert dist.value == mol.atoms[0].distance(mol.atoms[1])
 
-    np.testing.assert_allclose(calc_grad,
-                               grads,
-                               atol=5.0*NUMDX.defunits_value())
+    calc_grad = dist.gradient()
+    num_grad = helpers.num_grad(mol, lambda:dist.value)
 
+    np.testing.assert_allclose(calc_grad.defunits_value(),
+                               num_grad.defunits_value(),
+                               atol=5.0*helpers.DEFSTEP.defunits_value())
 
 #########################
 # Utilities             #
diff --git a/moldesign/geom/shake.py b/moldesign/geom/shake.py
index 8862b42..60c5bd7 100644
--- a/moldesign/geom/shake.py
+++ b/moldesign/geom/shake.py
@@ -19,7 +19,7 @@
 from .constraints import FixedCoordinate, FixedPosition
 
 
-def shake_position(mol, prev_positions, max_cycles=100, use_masses=True):
+def shake_positions(mol, prev_positions, max_cycles=100, use_masses=True):
     """ Satisfy all molecular constraints using the SHAKE algorithm
 
     Args:
@@ -35,6 +35,7 @@ def shake_position(mol, prev_positions, max_cycles=100, use_masses=True):
             Eur Phys J Spec Top. 2011 Nov 1; 200(1): 211.
             doi:10.1140/epjst/e2011-01525-9
     """
+    # TODO: store constraint forces in the molecule
     constraints = []
     for c in mol.constraints:  # Replace FixedPosition with 3 FixedCoordinates - it's better behaved
         if isinstance(c, FixedPosition):
@@ -79,8 +80,8 @@ def shake_position(mol, prev_positions, max_cycles=100, use_masses=True):
         multipliers = np.linalg.solve(A, values)
 
         # reapply units and adjust positions
-        delta = multipliers.dot(prevgrad).reshape(mol.num_atoms, 3) * \
-                u.default.mass * u.default.length
+        delta = multipliers.dot(prevgrad).reshape(mol.num_atoms, 3) * (
+            u.default.mass * u.default.length)
 
         mol.positions -= delta/dim_masses
 
diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index 3d9cb24..57e81e1 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -93,7 +93,6 @@ def __init__(self, **kwargs):
         self.reference = None
         self.kernel = None
         self.logs = StringIO()
-        self.last_el_state = None
         self.logger = uibase.Logger('PySCF interface')
 
     @compute.runsremotely(enable=force_remote, is_imethod=True)
@@ -237,7 +236,6 @@ def _get_properties(self, ref, kernel, grad):
 
         # Return the result
         result['wfn'] = el_state
-        self.last_el_state = el_state
         return result
 
     def prep(self, force=False):
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index 91aa958..1e6f410 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -398,6 +398,8 @@ def draw_orbitals(self, **kwargs):
             mdt.orbitals.OrbitalViewer
         """
         from moldesign.widgets.orbitals import OrbitalViewer
+        if 'wfn' not in self.properties:
+            self.calculate_wfn()
         return OrbitalViewer(self, **kwargs)
 
 

From 7b191a69e698829470915940d8f563e4aee20e85 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 9 Sep 2016 16:44:32 -0700
Subject: [PATCH 49/64] Allow dihedral routines to accept a bond

---
 moldesign/_tests/test_imports.py |  4 ++--
 moldesign/geom/coords.py         | 12 ++++++++++--
 moldesign/geom/monitor.py        |  5 +++++
 moldesign/geom/setcoord.py       | 15 +++++++++++----
 4 files changed, 28 insertions(+), 8 deletions(-)

diff --git a/moldesign/_tests/test_imports.py b/moldesign/_tests/test_imports.py
index 74327f9..5074220 100644
--- a/moldesign/_tests/test_imports.py
+++ b/moldesign/_tests/test_imports.py
@@ -5,5 +5,5 @@
 def test_lazy_imports():
     import moldesign
 
-    for mod in 'simtk simtk.openmm pyscf pdbfixer':
-        assert mod not in sys.modules
\ No newline at end of file
+    for mod in 'simtk simtk.openmm pyscf pdbfixer scipy':
+        assert mod not in sys.modules
diff --git a/moldesign/geom/coords.py b/moldesign/geom/coords.py
index 5be9387..caac191 100644
--- a/moldesign/geom/coords.py
+++ b/moldesign/geom/coords.py
@@ -96,10 +96,15 @@ def _join_bonds(b1, b2):
 
 @toplevel
 #@singledispatch
-def dihedral(a1, a2, a3=None, a4=None):
+def dihedral(a1, a2=None, a3=None, a4=None):
     """Twist angle of bonds a1-a2 and a4-a3 around around the central bond a2-a3
 
+    Can be called as ``dihedral(a1, a2, a3, a4)``
+              OR     ``dihedral(a2, a2)``
+              OR     ``dihedral(bond)``
+
     Args:
+        a1 (mdt.Bond): the central bond in the dihedral. OR
         a1,a2 (mdt.Atom): the atoms describing the dihedral
         a3,a4 (mdt.Atom): (optional) if not passed, ``a1`` and ``a2`` will be treated as the
             central atoms in this bond, and a3 and a4 will be inferred.
@@ -147,10 +152,13 @@ def dihedral(a1, a2, a3=None, a4=None):
     return (theta * u.radians) % (2.0 * u.pi * u.radians)
 
 
-def _infer_dihedral(a2, a3):
+def _infer_dihedral(a2, a3=None):
     """ Given two atoms defining the central bond in a dihedral, pick the first and last atoms
     in a heuristic way (see :meth:`_pick_atom`) to get a unique-ish definition.
     """
+    if a3 is None:  # assume bond-like
+        bond = a2
+        a2, a3 = bond.a1, bond.a2
     a1 = _pick_atom(a2, a3)
     a4 = _pick_atom(a3, a2)
     return a1, a2, a3, a4
diff --git a/moldesign/geom/monitor.py b/moldesign/geom/monitor.py
index 8b6645c..06f3987 100644
--- a/moldesign/geom/monitor.py
+++ b/moldesign/geom/monitor.py
@@ -102,6 +102,11 @@ class AngleMonitor(Monitor):
 
 @toplevel
 class DihedralMonitor(Monitor):
+    def __init__(self, *atoms):
+        if len(atoms) in (1, 2):
+            atoms = coords._infer_dihedral(*atoms)
+        super(DihedralMonitor, self).__init__(*atoms)
+
     NUM_ATOMS = 4
     GETTER = staticmethod(coords.dihedral)
     SETTER = staticmethod(setcoord.set_dihedral)
diff --git a/moldesign/geom/setcoord.py b/moldesign/geom/setcoord.py
index 4e2a1f9..0d0941f 100644
--- a/moldesign/geom/setcoord.py
+++ b/moldesign/geom/setcoord.py
@@ -13,6 +13,7 @@
 # limitations under the License.
 import numpy as np
 
+import moldesign as mdt
 import moldesign.molecules.atomcollections
 from moldesign import external
 from moldesign.mathutils import sub_angles, apply_4x4_transform
@@ -85,25 +86,31 @@ def set_angle(a1, a2, a3, theta, adjustmol=True):
 
 
 @toplevel
-def set_dihedral(a1, a2, a3=None, a4=None, theta=None, adjustmol=True):
+def set_dihedral(a1, a2=None, a3=None, a4=None, theta=None, adjustmol=True):
     """ Set the twist angle of atoms a1 and a4 around the central bond a2-a3. The atoms will be
     adjusted along the gradient of the angle.
 
     Can be called as ``set_dihedral(a1, a2, a3, a4, theta, adjustmol=True)``
-              OR     ``set_dihedral(a2, a2, theta, adjustmol=True)
-
+              OR     ``set_dihedral(a2, a2, theta, adjustmol=True)``
+              OR     ``set_dihedral(bond, theta, adjustmol=True)``
 
     If ``adjustmol`` is True and the topology is unambiguous, then the entire molecule's positions
     will be modified as well
 
     Args:
-        a1,a2,a3,a4 (mdt.Atom): atoms to adjust
+        a1 (mdt.Bond): central bond in dihedral
+        a1,a2 (mdt.Atom): atoms around central bond in dihedral
+        a3, a4 (mdt.Atom):
         theta (u.Scalar[angle]): new angle to set
         adjustmol (bool): Adjust all atoms on either side of this bond?
     """
     # TODO: deal with co-linear a1/a4, a2, a3 - the angle is ill-defined \
     #      (should just an arbitrary axis normal to the central bond)
     if a4 is None:
+        if isinstance(a1, mdt.Bond):
+            if theta is None:
+                theta = a2
+            a1, a2 = a1.a1, a1.a2
         if a3 is not None and theta is None:
             theta, a3 = a3, theta
         elif a3 is not None or a4 is not None or theta is None:

From 5bdc22dc5a5b18bf4aa2653f4180c70578dd9c1e Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 9 Sep 2016 16:47:16 -0700
Subject: [PATCH 50/64] Clean up for examples

---
 .../Example 1. Build and simulate DNA.ipynb   | 19 +++----
 ...Example 2. Running Quantum Chemistry.ipynb | 49 +++++++------------
 ...le 3. Simulating a crystal structure.ipynb | 36 ++++++++------
 .... HIV Protease bound to an inhibitor.ipynb |  8 +--
 moldesign/molecules/molecule.py               |  9 +++-
 moldesign/molecules/residue.py                |  2 +-
 moldesign/molecules/trajectory.py             |  2 +-
 7 files changed, 58 insertions(+), 67 deletions(-)

diff --git a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb
index 8b69497..c78d295 100644
--- a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
+++ b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
@@ -32,6 +32,8 @@
    "source": [
     "%matplotlib inline\n",
     "from matplotlib.pyplot import *\n",
+    "try: import seaborn  #optional, makes plots nicer\n",
+    "except ImportError: pass\n",
     "\n",
     "import moldesign as mdt\n",
     "from moldesign import units as u"
@@ -69,7 +71,7 @@
    },
    "outputs": [],
    "source": [
-    "dna_structure = mdt.build_bdna('ACTGACTG')\n",
+    "dna_structure = mdt.build_dna_helix('ACTGACTG', helix_type='b')\n",
     "dna_structure.draw()"
    ]
   },
@@ -136,10 +138,10 @@
    },
    "outputs": [],
    "source": [
-    "rs.selected_residues\n",
-    "\n",
     "if len(rs.selected_atoms) == 0:\n",
-    "    raise ValueError(\"You didn't click on anything!\")"
+    "    raise ValueError(\"You didn't click on anything!\")\n",
+    "    \n",
+    "rs.selected_residues"
    ]
   },
   {
@@ -327,15 +329,6 @@
     "interact_manual(plot_rmsd)\n",
     "rs"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {
diff --git a/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb b/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb
index 295e97e..b28b058 100644
--- a/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb	
+++ b/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb	
@@ -37,6 +37,9 @@
     "import numpy as np\n",
     "from matplotlib.pylab import *\n",
     "\n",
+    "try: import seaborn  #optional, makes plots look nicer\n",
+    "except ImportError: pass\n",
+    "\n",
     "import moldesign as mdt\n",
     "from moldesign import units as u"
    ]
@@ -110,17 +113,6 @@
     " * Get a list of other available energy models (type `mdt.models.` and then hit the `[tab]` key)"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mdt.configure()"
-   ]
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -176,17 +168,6 @@
     "minimization.draw_orbitals()"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "minimization"
-   ]
-  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -230,12 +211,12 @@
    "outputs": [],
    "source": [
     "plot(distances, scan.potential_energy)\n",
-    "grid(); xlabel('separation / ang'); ylabel('energy / eV')\n",
+    "xlabel('separation / ang'); ylabel('energy / eV')\n",
     "\n",
     "figure()\n",
     "plot(distances, scan.atoms[0].mulliken, label='atom 1 partial charge')\n",
     "plot(distances, scan.atoms[1].mulliken, label='atom 2 partial charge')\n",
-    "grid(); xlabel('separation / ang'); ylabel('partial charge'); legend()"
+    "xlabel('separation / ang'); ylabel('partial charge'); legend()"
    ]
   },
   {
@@ -319,11 +300,8 @@
    },
    "outputs": [],
    "source": [
-    "bond = selector.selected_bonds[0]\n",
-    "a1 = bond.a1\n",
-    "a2 = bond.a2\n",
-    "\n",
-    "print 'Dihedral:', mdt.dihedral(bond.a1, bond.a2).to(u.degrees)"
+    "dihedral = mdt.DihedralMonitor(selector.selected_bonds[0])\n",
+    "print 'Dihedral:', dihedral.value"
    ]
   },
   {
@@ -346,7 +324,7 @@
     "traj = mdt.Trajectory(mol)\n",
     "traj.new_frame()\n",
     "for angle in np.arange(180, 360.0, 15.0)*u.degrees:\n",
-    "    mdt.set_dihedral(bond.a1, bond.a2, angle)\n",
+    "    dihedral.value = angle\n",
     "    mol.calculate()\n",
     "    traj.new_frame(annotation='dihedral:%s' % angle) "
    ]
@@ -392,7 +370,7 @@
    },
    "outputs": [],
    "source": [
-    "plot(mintraj.potential_energy); ylabel('energy / eV'); grid()\n",
+    "plot(mintraj.potential_energy); ylabel('energy / eV')\n",
     "mintraj.draw_orbitals()"
    ]
   },
@@ -413,6 +391,15 @@
     "First, let's look at the simplest possible organic molecule, methane. Its simplicity actually leads to some very complex symmetry."
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "code",
    "execution_count": null,
diff --git a/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb b/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb
index f653818..58dece5 100644
--- a/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb	
+++ b/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb	
@@ -201,7 +201,7 @@
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": false
+    "collapsed": true
    },
    "outputs": [],
    "source": [
@@ -216,18 +216,6 @@
     "The structure is ready. We'll associate an integrator with the molecule, then do a 2 step equilibration - first freezing the peptide backbone and running 300K dynamics, then unfreezing and continuing dyanmics."
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "for atom in dna.get_atoms(name=\"HO3'\"):\n",
-    "    dna.constrain_atom(atom)"
-   ]
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -275,6 +263,24 @@
     "equil1 = dna.run(20.0*u.ps)"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "equil1.draw()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "**Next**, we'll remove the constraints and do full dynamics:"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -365,7 +371,7 @@
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": true
+    "collapsed": false
    },
    "outputs": [],
    "source": [
@@ -383,7 +389,7 @@
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": true
+    "collapsed": false
    },
    "outputs": [],
    "source": [
diff --git a/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb b/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb
index 8c65bf1..608ece8 100644
--- a/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb	
+++ b/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb	
@@ -159,7 +159,7 @@
    "outputs": [],
    "source": [
     "drugres = mdt.Molecule(sel.selected_residues[0])\n",
-    "drugres.draw2d(width=700)"
+    "drugres.draw2d(width=700, show_hydrogens=True)"
    ]
   },
   {
@@ -167,7 +167,7 @@
    "metadata": {},
    "source": [
     "### B. Assign bond orders and hydrogens\n",
-    "A PDB file provides only limited information crystal structure doesn't provide indicate bond orders, hydrogen locations, or formal charges, but we can add those with the the `clean_pdb` tool:"
+    "A PDB file provides only limited information; they often don't provide indicate bond orders, hydrogen locations, or formal charges. These can be added, however, with the `add_missing_pdb_data` tool:"
    ]
   },
   {
@@ -190,7 +190,7 @@
    },
    "outputs": [],
    "source": [
-    "drugmol"
+    "drugmol.draw2d(width=700, show_hydrogens=True)"
    ]
   },
   {
@@ -333,7 +333,7 @@
    },
    "outputs": [],
    "source": [
-    "traj = sim_mol.run(40*u.ps)"
+    "traj = sim_mol.run(20*u.ps)"
    ]
   },
   {
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index 1e6f410..b7e48f4 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -205,7 +205,7 @@ def dynamic_dof(self):
 
         for constraint in self.constraints:  # TODO: deal with more double-counting cases
             if const_hbonds:
-                if isinstance(constraint, mdt.DistanceConstraint):
+                if isinstance(constraint, mdt.geom.DistanceConstraint):
                     # don't double-count constrained hbonds
                     if constraint.a1.atnum == 1 or constraint.a2.atnum == 1: continue
             df -= constraint.dof
@@ -995,7 +995,12 @@ def __init__(self, atomcontainer,
         self.integrator = None
         self.electronic_state_index = electronic_state_index
 
-        self.charge = utils.if_not_none(charge, sum(atom.formal_charge for atom in self.atoms))
+        if charge is not None:
+            self.charge = charge
+            if not hasattr(charge, 'units'):  # assume fundamental charge units if not explicitly set
+                self.charge *= u.q_e
+        else:
+            self.charge = sum(atom.formal_charge for atom in self.atoms)
 
         # Builds the internal memory structures
         self.chains = Instance(molecule=self)
diff --git a/moldesign/molecules/residue.py b/moldesign/molecules/residue.py
index e00ed11..f9e1dfc 100644
--- a/moldesign/molecules/residue.py
+++ b/moldesign/molecules/residue.py
@@ -153,7 +153,7 @@ def assign_template_bonds(self):
         The topologies here assume pH7.4 and may need to be corrected for other pHs
 
         See Also:
-            :ref:`moldesign.Chain.assign_biopolymer_bonds`
+            :ref:`moldesign.Chain.assign_biopolymer_bonds` for assigning inter-residue bonds
 
         Raises:
             ValueError: if ``residue.resname`` is not in bioresidue templates
diff --git a/moldesign/molecules/trajectory.py b/moldesign/molecules/trajectory.py
index 433dc2b..9264c9d 100644
--- a/moldesign/molecules/trajectory.py
+++ b/moldesign/molecules/trajectory.py
@@ -401,7 +401,7 @@ def apply_frame(self, frame):
     #                 allexcept=['traj'],
     #                 append_docstring_description=True)
     def write(self, *args, **kwargs):
-        return mdt.converters.write_trajectory(self, *args, **kwargs)
+        return mdt.fileio.write_trajectory(self, *args, **kwargs)
 
     def plot(self, x, y, **kwargs):
         """ Create a matplotlib plot of property x against property y

From 7970e3e73d3fe50ef12ff9e14b5935aaa2b305f8 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 9 Sep 2016 16:48:58 -0700
Subject: [PATCH 51/64] Fix bugs that show up if a non-standard residue is
 found in CCD

 - assign hydrogen names from CCD if possible; uniquely if not
 - Don't overwrite CCD bond orders with CONECT records
---
 moldesign/fileio.py               |  3 +-
 moldesign/helpers/pdb.py          | 67 +++++++++++++++++++++++++++++--
 moldesign/interfaces/openbabel.py |  9 +++--
 moldesign/molecules/biounits.py   |  4 ++
 moldesign/utils/databases.py      |  4 ++
 5 files changed, 78 insertions(+), 9 deletions(-)

diff --git a/moldesign/fileio.py b/moldesign/fileio.py
index c181a92..09967f5 100644
--- a/moldesign/fileio.py
+++ b/moldesign/fileio.py
@@ -209,7 +209,8 @@ def read_pdb(f, assign_ccd_bonds=True):
         atom = serials[atomserial]
         for nbrserial, order in nbrs.iteritems():
             nbr = serials[nbrserial]
-            mol.newbond(atom, nbr, order)
+            if nbr not in atom.bond_graph:  # we already got it from CCD
+                mol.newbond(atom, nbr, order)
 
     if assemblies:
         pdb.warn_assemblies(mol, assemblies)
diff --git a/moldesign/helpers/pdb.py b/moldesign/helpers/pdb.py
index 1da3001..71a3c43 100644
--- a/moldesign/helpers/pdb.py
+++ b/moldesign/helpers/pdb.py
@@ -21,6 +21,8 @@
 
 import numpy as np
 
+import moldesign as mdt
+
 BioAssembly = collections.namedtuple('BioAssembly', 'desc chains transforms')
 
 
@@ -133,8 +135,10 @@ def get_conect_records(pdbfile):
     conect = {}
     for line in pdbfile:
         fields = line.split()
-        if len(fields) == 0: continue
-        if fields[0] != 'CONECT': continue
+        if len(fields) == 0:
+            continue
+        if fields[0] != 'CONECT':
+            continue
 
         atombonds = conect.setdefault(int(fields[1]), {})
         for f in fields[2:6]:  # TODO: check the end bound
@@ -224,7 +228,6 @@ def assign_biopolymer_bonds(mol):
     References:
         http://www.wwpdb.org/data/ccd
     """
-
     for chain in mol.chains:
         try:
             chain.assign_biopolymer_bonds()
@@ -235,4 +238,60 @@ def assign_biopolymer_bonds(mol):
             residue.assign_template_bonds()
         except KeyError:
             print('WARNING: failed to assign bonds for %s; use '
-                  '``residue.assign_distance.bonds`` to guess the topology') % str(residue)
\ No newline at end of file
+                  '``residue.assign_distance.bonds`` to guess the topology') % str(residue)
+
+
+def assign_unique_hydrogen_names(mol):
+    """ Assign unique names to all hydrogens, based on either:
+    1) information in the Chemical Component Database, or
+    2) newly generated, unique names
+
+    Args:
+        mol (moldesign.Molecule):
+    """
+
+    for residue in mol.residues:
+        if residue.resname in mdt.data.RESIDUE_BONDS:
+            _assign_hydrogen_names_from_ccd(residue)
+        else:
+            _assign_unique_hydrogen_names_in_order(residue)
+
+        residue.rebuild()
+
+
+def _assign_hydrogen_names_from_ccd(residue):
+    ccd_bonds = mdt.data.RESIDUE_BONDS[residue.resname]
+    taken = set(atom.name for atom in residue.atoms)
+
+    if 'H' not in taken:
+        return  # nothing to do
+    if 'H' in ccd_bonds:
+        taken.remove('H')  # someone will actually need to be named "H'
+
+    for atom in residue:
+        if atom.atnum != 1 or atom.name != 'H':
+            continue
+        assert atom.num_bonds == 1, 'Hydrogen has more than one bond'
+        bond = atom.bonds[0]
+        other = bond.partner(atom).name
+        for partner in ccd_bonds[other]:
+            if partner[0] == 'H' and partner not in taken:
+                assert ccd_bonds[other][partner] == 1, 'Hydrogen bond order is not 1'
+                atom.name = partner
+                taken.add(partner)
+                break
+
+
+def _assign_unique_hydrogen_names_in_order(residue):
+    n_hydrogen = 1
+    namecounts = collections.Counter(x.name for x in residue.atoms)
+    if namecounts.get('H', 0) > 1:
+        used_names = set(atom.name for atom in residue.atoms)
+        for atom in residue.atoms:
+            if atom.name == 'H':
+                name = 'H%d' % n_hydrogen
+                while name in used_names:
+                    n_hydrogen += 1
+                    name = 'H%d' % n_hydrogen
+                atom.name = name
+                used_names.add(name)
diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index 83061c9..14e94d0 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -15,6 +15,7 @@
 
 import os
 import string
+import collections
 
 import moldesign.molecules.atomcollections
 
@@ -164,10 +165,10 @@ def add_hydrogen(mol):
     Returns:
         moldesign.Molecule: New molecule with all valences saturated
     """
-    # TODO: pH, formal charges
     pbmol = mol_to_pybel(mol)
     pbmol.addh()
     newmol = pybel_to_mol(pbmol)
+    mdt.helpers.assign_unique_hydrogen_names(newmol)
     return newmol
 
 
@@ -198,15 +199,15 @@ def mol_to_pybel(mdtmol):
         if atom.residue and atom.residue not in resmap:
             obres = obmol.NewResidue()
             resmap[atom.residue] = obres
-            obres.SetChain(atom.chain.name[0])
-            obres.SetName(atom.residue.pdbname)
+            obres.SetChain(bytes(atom.chain.name[0]))
+            obres.SetName(bytes(atom.residue.pdbname))
             obres.SetNum(atom.residue.pdbindex)
         else:
             obres = resmap[atom.residue]
 
         obres.AddAtom(obatom)
         obres.SetHetAtom(obatom, not atom.residue.is_standard_residue)
-        obres.SetAtomID(obatom, atom.name)
+        obres.SetAtomID(obatom, bytes(atom.name))
         obres.SetSerialNum(obatom,
                            mdt.utils.if_not_none(atom.pdbindex, atom.index+1))
 
diff --git a/moldesign/molecules/biounits.py b/moldesign/molecules/biounits.py
index 7b17ecb..4c31345 100644
--- a/moldesign/molecules/biounits.py
+++ b/moldesign/molecules/biounits.py
@@ -90,6 +90,9 @@ def atoms(self):
         """
         return AtomList(self.iteratoms())
 
+    def rebuild(self):
+        self._childbyname = {obj.name: obj for obj in self._childinorder}
+
 
 def _sortkey(x):
     return x.pdbindex
@@ -114,6 +117,7 @@ class Entity(AtomContainer):
     __iter__ = utils.Alias('children.__iter__')
     atoms = utils.Alias('children.atoms')
     iteratoms = utils.Alias('children.iteratoms')
+    rebuild = utils.Alias('children.rebuild')
 
     def __init__(self, name=None, molecule=None, index=None, pdbname=None, pdbindex=None,
                  **kwargs):
diff --git a/moldesign/utils/databases.py b/moldesign/utils/databases.py
index 2864d2a..ab74b41 100644
--- a/moldesign/utils/databases.py
+++ b/moldesign/utils/databases.py
@@ -16,6 +16,8 @@
 import json
 import zlib
 
+from . import Alias
+
 
 class CompressedJsonDbm(object):
     """ Quick-and-dirty interface to a DBM file
@@ -44,6 +46,8 @@ def __setitem__(self, key, value):
         gzvalue = zlib.compress(json.dumps(value))
         self.db[key] = gzvalue
 
+    __contains__ = Alias('db.__contains__')
+
 
 class ReadOnlyDumb(dumbdbm._Database):
     """ A read-only subclass of dumbdbm

From 342a0ac4a0ff0993c834385c9ad9a56090a5fc9b Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 21 Sep 2016 16:52:37 -0700
Subject: [PATCH 52/64] Clean up QM data structures and reogranize QM tutorials

---
 moldesign/__init__.py                         |   1 +
 ...Example 2. Running Quantum Chemistry.ipynb | 216 ++++++------------
 .../Tutorial 1. Making a molecule.ipynb       |   5 +-
 .../Tutorial 2. Biochemical basics.ipynb      |  15 +-
 moldesign/exceptions.py                       |   9 +-
 moldesign/models/models.py                    |  34 ++-
 moldesign/models/pyscf.py                     |  10 +-
 moldesign/orbitals/basis.py                   |   7 +-
 moldesign/orbitals/orbitals.py                |   3 -
 moldesign/orbitals/wfn.py                     |   9 +-
 moldesign/parameters.py                       |  12 -
 moldesign/units/quantity.py                   |   3 +
 12 files changed, 134 insertions(+), 190 deletions(-)

diff --git a/moldesign/__init__.py b/moldesign/__init__.py
index 1cfa0ac..9136ca8 100644
--- a/moldesign/__init__.py
+++ b/moldesign/__init__.py
@@ -50,6 +50,7 @@
 
 
 # Populate the top-level namespace (imports everything from each .__all__ variable)
+from .exceptions import *
 from .fileio import *
 from .forcefields import *
 from .geom import *
diff --git a/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb b/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb
index b28b058..2e02282 100644
--- a/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb	
+++ b/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb	
@@ -13,11 +13,11 @@
     "\n",
     "![Molecular Design Toolkit](img/Top.png)\n",
     "
    \n",
-    "
    Example 2: Orbitals, Wavefunctions, and Potential Energy Surfaces 
     
    \n",
+    "
    Example 2: Calculating a torsional barrier 
     
    \n",
     "\n",
     "---\n",
     "\n",
-    "This notebook shows a few different ways that Molecular Design Toolkit can be used to run and visualize electronic structure calculations.\n",
+    "This notebook shows how to use constrained minimizations to calculate barriers to torsional rotation.\n",
     "\n",
     " - _Author_: [Aaron Virshup](https://github.com/avirshup), Autodesk Research
    \n",
     " - _Created on_: July 1, 2016\n",
@@ -51,37 +51,18 @@
     "
    Contents
    \n",
     "\n",
     "---\n",
-    "\n",
-    "   - [I. Molecular hydrogen](#I.-Molecular-hydrogen)\n",
-    "     - [A. Build the molecule](#A.-Build-the-molecule)\n",
-    "     - [B. Run a hartree-fock calculation](#B.-Run-a-hartree-fock-calculation)\n",
-    "     - [C. Visualize the orbitals](#C.-Visualize-the-orbitals)\n",
-    "     - [D. Minimize the energy](#D.-Minimize-the-energy)\n",
-    "     - [E. Scan the potential energy surface](#E.-Scan-the-potential-energy-surface)\n",
-    "   - [II. Butadiene](#II.-Butadiene)\n",
-    "     - [A. Build the molecule and calculate its energy](#A.-Build-the-molecule-and-calculate-its-energy)\n",
-    "     - [B. Select a bond](#B.-Select-a-bond)\n",
-    "     - [C. Calculate the initial dihedral angle](#C.-Calculate-the-initial-dihedral-angle)\n",
-    "     - [D. Scan over the dihedral angle](#D.-Scan-over-the-dihedral-angle)\n",
-    "     - [E. Minimize the new form](#E.-Minimize-the-new-form)\n",
-    "   - [III. Advanced topics](#III.-Advanced-topics)\n",
-    "     - [A. Symmetry](#A.-Symmetry)\n",
-    "     - [B. Examining the wavefunction](#B.-Examining-the-wavefunction)"
+    "\n"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## I. Molecular hydrogen\n",
-    "\n",
-    "### A. Build the molecule\n",
-    "This cell builds H2 by creating the two atoms, and explicitly setting their positions.\n",
+    "## I. Build butadiene\n",
+    "This example deals with butadiene, a slightly larger molecule. Here, we'll scan its potential energy surface over its central dihedral angle.\n",
     "\n",
-    "**Try editing this cell to**:\n",
-    " * Create HeH+\n",
-    " * Create H3+\n",
-    " * Change the atoms' initial positions"
+    "### A. Build the molecule and calculate its energy\n",
+    "The following code cell uses a SMILES string to create the molecule."
    ]
   },
   {
@@ -92,48 +73,27 @@
    },
    "outputs": [],
    "source": [
-    "atom1 = mdt.Atom('H')\n",
-    "atom2 = mdt.Atom('H')\n",
-    "atom1.bond_to(atom2,1)\n",
-    "atom2.x = 2.0 * u.angstrom\n",
-    "\n",
-    "h2 = mdt.Molecule([atom1,atom2], name='H2', charge=0)\n",
-    "h2.draw(height=300)"
+    "mol = mdt.from_smiles('C=CC=C')"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### B. Run a hartree-fock calculation\n",
-    "The next cell adds the RHF energy model to our molecule, then triggers a calculation.\n",
+    "### B. Break symmetry\n",
     "\n",
-    "**Try editing this cell to**:\n",
-    " * Change the atomic basis\n",
-    " * Get a list of other available energy models (type `mdt.models.` and then hit the `[tab]` key)"
+    "Note that there's a fair amount of symmetry in this molecule, which can prevent the optimizer from finding the correct minimum. It's often necessary to introduce a little geometric noise into the geometry before minimizing. In the case, I recommend adjusting the dihedral angles around the two double bonds."
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": false
+    "collapsed": true
    },
    "outputs": [],
    "source": [
-    "h2.set_energy_model(mdt.models.RHF, basis='3-21g')\n",
-    "h2.calculate()\n",
-    "\n",
-    "print 'Calculated properties:', h2.properties.keys()\n",
-    "print 'Potential energy:', h2.potential_energy"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### C. Visualize the orbitals\n",
-    "After running the calculation, we have enough information to visualize the molecular orbitals."
+    "mdt.widgets.GeometryBuilder(mol)"
    ]
   },
   {
@@ -144,36 +104,28 @@
    },
    "outputs": [],
    "source": [
-    "h2.draw_orbitals()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### D. Minimize the energy\n",
-    "Here, we'll run a quick energy minimization then visualize how the hydrogen nuclei AND the atomic wavefunctions changed."
+    "mol.set_energy_model(mdt.models.RHF, basis='sto-3g')\n",
+    "min_traj = mol.minimize(nsteps=100)\n",
+    "min_traj.draw_orbitals()"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": false,
-    "scrolled": true
+    "collapsed": false
    },
    "outputs": [],
    "source": [
-    "minimization = h2.minimize(frame_interval=1, nsteps=10)\n",
-    "minimization.draw_orbitals()"
+    "selector = mdt.widgets.BondSelector(mol)\n",
+    "selector"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### E. Scan the potential energy surface\n",
-    "This cell calculates the potential energy at a series of interatomic separations, from 0.3 to 7.0 Å; the results are collections in a `Trajectory` object, named `scan` here."
+    "We've stored this bond to use in the next step - it can be programatically accessed using `selector.selected_bonds`:"
    ]
   },
   {
@@ -184,50 +136,25 @@
    },
    "outputs": [],
    "source": [
-    "distances = np.arange(0.3,7.0,0.5)*u.angstrom\n",
-    "scan = mdt.Trajectory(h2)\n",
-    "h2.atoms[0].x = 0.0*u.angstrom\n",
-    "for r in distances:\n",
-    "    h2.atoms[1].x = r\n",
-    "    h2.calc_potential_energy()\n",
-    "    scan.new_frame(annotation='Separation: %s'%r)\n",
-    "\n",
-    "scan.draw_orbitals()"
+    "bond = selector.selected_bonds[0]"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "The results can also be plotted directly in `matplotlib`:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "plot(distances, scan.potential_energy)\n",
-    "xlabel('separation / ang'); ylabel('energy / eV')\n",
+    "# II. Rigid torsion scan\n",
     "\n",
-    "figure()\n",
-    "plot(distances, scan.atoms[0].mulliken, label='atom 1 partial charge')\n",
-    "plot(distances, scan.atoms[1].mulliken, label='atom 2 partial charge')\n",
-    "xlabel('separation / ang'); ylabel('partial charge'); legend()"
+    "First, we'll rotate the molecule around the selected bond WITHOUT allowing the molecule to relax. This will produce an upper limit on the size of the torsional barrier."
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## II. Butadiene\n",
-    "This example deals with butadiene, a slightly larger molecule. Here, we'll scan its potential energy surface over its central dihedral angle.\n",
+    "### A. Create a dihedral object\n",
     "\n",
-    "### A. Build the molecule and calculate its energy\n",
-    "The following code cell uses a SMILES string to create the molecule."
+    "To make this easier, we'll create a `DihedralMonitor` object to keep track of this dihedral angle."
    ]
   },
   {
@@ -238,20 +165,17 @@
    },
    "outputs": [],
    "source": [
-    "mol = mdt.from_smiles('C=CC=C')\n",
-    "mol.set_energy_model(mdt.models.RHF(basis='sto-3g'))\n",
-    "result = mol.calculate(['potential_energy','orbitals'], wait=True)\n",
-    "\n",
-    "print 'Potential energy:',result.potential_energy.to(u.kcalpermol)\n",
-    "mol.draw_orbitals()"
+    "dihedral = mdt.DihedralMonitor(selector.selected_bonds[0])\n",
+    "print 'Dihedral:', dihedral.value"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### B. Select a bond\n",
-    "Next, we pull up an interactive widget to select a specific bond."
+    "### B. Scan over the dihedral angle\n",
+    "\n",
+    "Next, we'll rotate the dihedral from 0 to 180º, calculating the potential energy as we do:"
    ]
   },
   {
@@ -262,15 +186,13 @@
    },
    "outputs": [],
    "source": [
-    "selector = mdt.widgets.BondSelector(mol)\n",
-    "selector"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Click on any bond you like in the above widget. We can programatically access that selection using `selector.selected_bonds`:"
+    "rigid = mdt.Trajectory(mol)\n",
+    "\n",
+    "angles = np.linspace(0, 180, 8)*u.degrees\n",
+    "for angle in angles:\n",
+    "    dihedral.value = angle\n",
+    "    mol.calculate()\n",
+    "    rigid.new_frame(annotation='dihedral:%s' % angle) "
    ]
   },
   {
@@ -281,15 +203,14 @@
    },
    "outputs": [],
    "source": [
-    "selector.selected_bonds"
+    "rigid.draw_orbitals()"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### C. Calculate the initial dihedral angle\n",
-    "Next, we'll gather the four atoms involved in the central dihedral and calculate the current angle."
+    "Here's the potential energy as a function of the twist angle. Note that the molecule is symmetric around 180º."
    ]
   },
   {
@@ -300,55 +221,64 @@
    },
    "outputs": [],
    "source": [
-    "dihedral = mdt.DihedralMonitor(selector.selected_bonds[0])\n",
-    "print 'Dihedral:', dihedral.value"
+    "plot(angles, rigid.potential_energy)"
    ]
   },
   {
    "cell_type": "markdown",
-   "metadata": {},
+   "metadata": {
+    "collapsed": false
+   },
    "source": [
-    "### D. Scan over the dihedral angle\n",
+    "# III. Relaxed scan\n",
     "\n",
-    "This code loops over values of the dihedral angle from 180º to 360º, calcualting the wavefunction along the way."
+    "The previous calculation didn't allow the molecule to relax during the calculation. Here, we'll repeat the process, but doing a _constrained minimization_ at every step - we'll allow all degrees of freedom *except the dihedral angle* to relax.\n",
+    "\n",
+    "This will take a lot longer than before. We also need to break symmetry; and so add a small amount of gaussian noise before each minimization."
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": false
+    "collapsed": true
    },
    "outputs": [],
    "source": [
-    "traj = mdt.Trajectory(mol)\n",
-    "traj.new_frame()\n",
-    "for angle in np.arange(180, 360.0, 15.0)*u.degrees:\n",
-    "    dihedral.value = angle\n",
-    "    mol.calculate()\n",
-    "    traj.new_frame(annotation='dihedral:%s' % angle) "
+    "mdt.widgets.GeometryBuilder(mol)"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": false
+    "collapsed": true
    },
    "outputs": [],
    "source": [
-    "traj.draw_orbitals()"
+    "mol.positions = rigid.positions[0]\n",
+    "mol.clear_constraints()"
    ]
   },
   {
-   "cell_type": "markdown",
+   "cell_type": "code",
+   "execution_count": null,
    "metadata": {
-    "collapsed": false
+    "collapsed": false,
+    "scrolled": false
    },
+   "outputs": [],
    "source": [
-    "### E. Minimize the new form\n",
+    "relax = mdt.Trajectory(mol)\n",
+    "constraint = dihedral.constrain()\n",
     "\n",
-    "In the new *cis* form, we search for a new energy minimum:"
+    "angles = np.linspace(0, 180, 6)*u.degrees\n",
+    "for angle in angles:\n",
+    "    dihedral.value = angle\n",
+    "    constraint.value = angle\n",
+    "    mol.minimize()\n",
+    "    \n",
+    "    relax.new_frame(annotation='dihedral:%s' % angle) "
    ]
   },
   {
@@ -359,7 +289,7 @@
    },
    "outputs": [],
    "source": [
-    "mintraj = mol.minimize(frame_interval=1)"
+    "relax.draw_orbitals()"
    ]
   },
   {
@@ -370,8 +300,9 @@
    },
    "outputs": [],
    "source": [
-    "plot(mintraj.potential_energy); ylabel('energy / eV')\n",
-    "mintraj.draw_orbitals()"
+    "plot(np.linspace(0, 180, 6), relax.potential_energy, label='relax')\n",
+    "plot(np.linspace(0, 180, 8), rigid.potential_energy, label='rigid')\n",
+    "legend()"
    ]
   },
   {
@@ -391,15 +322,6 @@
     "First, let's look at the simplest possible organic molecule, methane. Its simplicity actually leads to some very complex symmetry."
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": []
-  },
   {
    "cell_type": "code",
    "execution_count": null,
diff --git a/moldesign/_notebooks/Tutorial 1. Making a molecule.ipynb b/moldesign/_notebooks/Tutorial 1. Making a molecule.ipynb
index e72d771..95d7fd6 100644
--- a/moldesign/_notebooks/Tutorial 1. Making a molecule.ipynb	
+++ b/moldesign/_notebooks/Tutorial 1. Making a molecule.ipynb	
@@ -4,7 +4,6 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "\n",
     "About      Forum      Issues      Tutorials      Documentation\n",
     "\n",
     "![Molecular Design Toolkit](img/Top.png)\n",
@@ -12,7 +11,7 @@
     "\n",
     "
    Tutorial 1: Making a molecule
    \n",
     "\n",
-    "This notebook gets you started with MDT - you'll build a molecule, visualize it, and look inside."
+    "This notebook gets you started with MDT - you'll build a small molecule, visualize it, and run a basic calculation."
    ]
   },
   {
@@ -293,4 +292,4 @@
  },
  "nbformat": 4,
  "nbformat_minor": 0
-}
+}
\ No newline at end of file
diff --git a/moldesign/_notebooks/Tutorial 2. Biochemical basics.ipynb b/moldesign/_notebooks/Tutorial 2. Biochemical basics.ipynb
index 2f5ae80..ad8d731 100644
--- a/moldesign/_notebooks/Tutorial 2. Biochemical basics.ipynb	
+++ b/moldesign/_notebooks/Tutorial 2. Biochemical basics.ipynb	
@@ -13,7 +13,7 @@
     "\n",
     "
    Tutorial 2: Playing with proteins
    \n",
     "\n",
-    "Here, you'll see how to get, visualize, and analyze static protein structures."
+    "Here, you'll see how to build, visualize, and simulate a protein structure from the PDB."
    ]
   },
   {
@@ -137,11 +137,11 @@
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": true
+    "collapsed": false
    },
    "outputs": [],
    "source": [
-    "mintraj.draw()"
+    "mintraj.draw(display=False)"
    ]
   },
   {
@@ -231,6 +231,15 @@
     "plt.figure()\n",
     "plt.plot(traj.time, traj.distance(myres['CG'], myres['CB'])); plt.title('bond length vs time')"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
diff --git a/moldesign/exceptions.py b/moldesign/exceptions.py
index b14ec60..9382481 100644
--- a/moldesign/exceptions.py
+++ b/moldesign/exceptions.py
@@ -12,8 +12,9 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-class NoConvergence(Exception):
-    """ Raised when an iterative property calculation fails to converge """
+
+class ConvergenceFailure(Exception):
+    """ Raised when an iterative calculation fails to converge """
     pass
 
 
@@ -27,3 +28,7 @@ def __init__(self, atom):
         self.message = 'Atom %s has unhandled valence: %d' % (atom, atom.valence)
 
 
+class QMConvergenceError(Exception):
+    """ Raised when an iterative QM calculation (typically SCF) fails to converge
+    """
+    pass
diff --git a/moldesign/models/models.py b/moldesign/models/models.py
index 1b2f2ea..12c9b74 100644
--- a/moldesign/models/models.py
+++ b/moldesign/models/models.py
@@ -20,6 +20,7 @@
 Currently, everything here is an alias. However, more complicated logic (including runtime
 dispatch) may be used to determine the best implementation in a given situation
 """
+from moldesign import utils
 
 from . import PySCFPotential
 from . import OpenMMPotential
@@ -34,27 +35,40 @@ def exports(o):
 ##################
 # ForceField
 @exports
-def ForceField(**kwargs):
-    return OpenMMPotential(**kwargs)
+class ForceField(OpenMMPotential):
+    pass  # currently an alias
 
 
 ##################
 # QM generics
 @exports
-def RHF(**kwargs):
-    return PySCFPotential(theory='rhf', **kwargs)
+class RHF(PySCFPotential):
+    @utils.doc_inherit
+    def __init__(self, *args, **kwargs):
+        kwargs['theory'] = 'rhf'
+        super(RHF, self).__init__(*args, **kwargs)
 
 
 @exports
-def DFT(**kwargs):
-    return PySCFPotential(theory='rks', **kwargs)
+class DFT(PySCFPotential):
+    @utils.doc_inherit
+    def __init__(self, *args, **kwargs):
+        kwargs['theory'] = 'rks'
+        super(DFT, self).__init__(*args, **kwargs)
 
 
 @exports
-def B3LYP(**kwargs):
-    return PySCFPotential(theory='rks', funtional='b3lyp', **kwargs)
+class B3LYP(PySCFPotential):
+    @utils.doc_inherit
+    def __init__(self, *args, **kwargs):
+        kwargs['theory'] = 'rks'
+        kwargs['functional'] = 'b3lyp'
+        super(B3LYP, self).__init__(*args, **kwargs)
 
 
 @exports
-def MP2(**kwargs):
-    return PySCFPotential(theory='mp2', **kwargs)
+class MP2(PySCFPotential):
+    @utils.doc_inherit
+    def __init__(self, *args, **kwargs):
+        kwargs['theory'] = 'mp2'
+        super(MP2, self).__init__(*args, **kwargs)
diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index 57e81e1..6ea5ca9 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -15,8 +15,9 @@
 
 from cStringIO import StringIO
 
-import itertools
-from moldesign import units as u, compute, orbitals
+import moldesign as mdt
+from moldesign import units as u
+from moldesign import compute, orbitals
 from moldesign.interfaces.pyscf_interface import force_remote, mol_to_pyscf, \
     StatusLogger, SPHERICAL_NAMES
 from .base import QMBase
@@ -222,7 +223,8 @@ def _get_properties(self, ref, kernel, grad):
                                               self.pyscfmol.nelectron,
                                               aobasis=basis,
                                               fock_ao=scf_matrices['fock_ao'],
-                                              density_matrix_ao=scf_matrices['density_matrix_ao'])
+                                              density_matrix_ao=scf_matrices['density_matrix_ao'],
+                                              description=self.theoryname)
 
         # Build and store the canonical orbitals
         cmos = []
@@ -304,7 +306,7 @@ def _converge(self, method, dm0=None):
         if method.converged:
             return method, failed
 
-        raise orbitals.ConvergenceError(method)
+        raise mdt.QMConvergenceError(method)
 
     def _build_theory(self, name, refobj):
         if name in ('mscscf', 'casci', 'casscf'):
diff --git a/moldesign/orbitals/basis.py b/moldesign/orbitals/basis.py
index 4a24580..090b13f 100644
--- a/moldesign/orbitals/basis.py
+++ b/moldesign/orbitals/basis.py
@@ -96,4 +96,9 @@ def __repr__(self):
 
     @property
     def fock(self):
-        return self.wfn.fock_ao
\ No newline at end of file
+        return self.wfn.fock_ao
+
+    @property
+    def density_matrix(self):
+        return self.wfn.density_matrix_ao
+
diff --git a/moldesign/orbitals/orbitals.py b/moldesign/orbitals/orbitals.py
index ab0501d..188db9b 100644
--- a/moldesign/orbitals/orbitals.py
+++ b/moldesign/orbitals/orbitals.py
@@ -46,9 +46,6 @@
                              'yz^2': (3, -1)}
 
 
-class ConvergenceError(Exception): pass
-
-
 class Orbital(object):
     r"""
     Stores a single orbital and its meta-data
diff --git a/moldesign/orbitals/wfn.py b/moldesign/orbitals/wfn.py
index 4ceaaf4..ca34158 100644
--- a/moldesign/orbitals/wfn.py
+++ b/moldesign/orbitals/wfn.py
@@ -29,12 +29,13 @@ class ElectronicWfn(object):
     Args:
         mol (moldesign.Molecule): Molecule this wavefunction belongs to
         num_electrons (int): number of electrons in this wavefunction
-        theory (moldesign.models.base.EnergyModelBase): The model this wavefunction was created with
+        model (moldesign.models.base.EnergyModelBase): The model this wavefunction was created with
         aobasis (moldesign.orbitals.BasisSet): The basis functions for the enclosed orbitals
         nbasis (int): number of AO basis functions
         fock_ao (moldesign.units.Array[energy]): fock matrix in the AO basis
         positions (moldesign.units.Array[length]): positions of the nuclei for this wfn
         civectors (np.ndarray): CI vectors (if applicable)
+        description (str): text describing the wfn (e.g. 'RHF/STO-3G', 'CAS(2,2)/SA3/6-31G**')
         density_matrix_ao (np.ndarray): density matrix in the ao basis
     """
 
@@ -43,6 +44,7 @@ def __init__(self, mol, num_electrons,
                  aobasis=None, fock_ao=None,
                  positions=None,
                  civectors=None,
+                 description=None,
                  density_matrix_ao=None):
         self.mol = mol
         self.model = model
@@ -59,6 +61,7 @@ def __init__(self, mol, num_electrons,
         self.lumo = self.homo + 1
         self._has_canonical = False
         self.density_matrix_ao = density_matrix_ao
+        self.description = description
 
         if positions is None:
             self.positions = mol.positions.copy()
@@ -77,10 +80,6 @@ def __repr__(self):
     def __str__(self):
         return '%s wfn' % self.description
 
-    @property
-    def description(self):
-        return '%s/%s' % (self.model, self.aobasis.basisname)
-
     def set_canonical_mos(self, orbs):
         if orbs.wfn is None:
             orbs.wfn = self
diff --git a/moldesign/parameters.py b/moldesign/parameters.py
index c0db7a6..25ec4ed 100644
--- a/moldesign/parameters.py
+++ b/moldesign/parameters.py
@@ -24,18 +24,6 @@
 from moldesign import utils
 
 
-class ForceField(object):
-    """Generalized force field type (blank for now)"""
-class BasisSet(object):
-    """Generalized basis set type (blank for now"""
-class ElectronicWfn(object):
-    """Generalized orbital storage (blank for now)"""
-class QMTheory(object):
-    """Generalized QM type (blank for now)"""
-class SymmetryGroup(object):
-    """Generalized symmetry type (blank for now)"""
-
-
 def isin(a, b): return a in b
 
 
diff --git a/moldesign/units/quantity.py b/moldesign/units/quantity.py
index 677814f..643ff05 100644
--- a/moldesign/units/quantity.py
+++ b/moldesign/units/quantity.py
@@ -154,6 +154,9 @@ def norm(self):
         units = self.get_units()
         return units * np.linalg.norm(self._magnitude)
 
+    def normalized(self):
+        return self/self.norm()
+
     def dot(self, other):
         """ Dot product that correctly multiplies units
 

From 66837c3b29c5416c94397af768a26ba8d0580269 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 21 Sep 2016 17:52:18 -0700
Subject: [PATCH 53/64] Add constraints and backtracking line search to
 steepest descent

---
 moldesign/geom/constraints.py |   4 +-
 moldesign/geom/shake.py       |   7 +-
 moldesign/min/base.py         |  19 +++---
 moldesign/min/descent.py      | 120 ++++++++++++++++++++++++----------
 moldesign/min/smart.py        |   3 +-
 5 files changed, 102 insertions(+), 51 deletions(-)

diff --git a/moldesign/geom/constraints.py b/moldesign/geom/constraints.py
index 06bd515..e75fe62 100644
--- a/moldesign/geom/constraints.py
+++ b/moldesign/geom/constraints.py
@@ -20,9 +20,9 @@
 from .grads import *
 from .grads import _atom_grad_to_mol_grad
 
-DIST_TOLERANCE = 1.0e-3 * u.angstrom
+DIST_TOLERANCE = 1.0e-6 * u.angstrom
 DIST_FORCE_CONSTANT = 1000.0 * u.kcalpermol / (u.angstrom**2)
-ANGLE_TOLERANCE = 0.75 * u.degrees
+ANGLE_TOLERANCE = 1.0e-4 * u.degrees
 ANGLE_FORCE_CONSTANT = 1500.0 * u.kcalpermol / (u.radians**2)
 
 
diff --git a/moldesign/geom/shake.py b/moldesign/geom/shake.py
index 60c5bd7..4030cd5 100644
--- a/moldesign/geom/shake.py
+++ b/moldesign/geom/shake.py
@@ -18,6 +18,8 @@
 
 from .constraints import FixedCoordinate, FixedPosition
 
+# TODO: create dynamics wrapper that uses timestep to explicitly calculate constraint forces
+
 
 def shake_positions(mol, prev_positions, max_cycles=100, use_masses=True):
     """ Satisfy all molecular constraints using the SHAKE algorithm
@@ -35,7 +37,6 @@ def shake_positions(mol, prev_positions, max_cycles=100, use_masses=True):
             Eur Phys J Spec Top. 2011 Nov 1; 200(1): 211.
             doi:10.1140/epjst/e2011-01525-9
     """
-    # TODO: store constraint forces in the molecule
     constraints = []
     for c in mol.constraints:  # Replace FixedPosition with 3 FixedCoordinates - it's better behaved
         if isinstance(c, FixedPosition):
@@ -86,8 +87,8 @@ def shake_positions(mol, prev_positions, max_cycles=100, use_masses=True):
         mol.positions -= delta/dim_masses
 
     else:
-        raise mdt.exceptions.NoConvergence('SHAKE did not converge after %d iterations' %
-                                           max_cycles)
+        raise mdt.ConvergenceFailure('SHAKE did not converge after %d iterations'%
+                                     max_cycles)
 
 
 def _clean_grad_array(a):
diff --git a/moldesign/min/base.py b/moldesign/min/base.py
index b7bea4e..2cd367a 100644
--- a/moldesign/min/base.py
+++ b/moldesign/min/base.py
@@ -23,12 +23,10 @@
 class MinimizerBase(object):
 
     _strip_units = True  # callbacks expect and return dimensionless quantities scaled to default unit system
-    constraint_restraints = True  # if True, add restraint penalties for both constraints and restraints
 
     def __init__(self, mol, nsteps=20,
                  force_tolerance=data.DEFAULT_FORCE_TOLERANCE,
                  frame_interval=None,
-                 restraint_multiplier=1.0,
                  _restart_from=0,
                  _restart_energy=None):
         self.mol = mol
@@ -51,7 +49,6 @@ def __init__(self, mol, nsteps=20,
 
         # Figure out whether we'll use gradients
         self.request_list = ['potential_energy']
-        self.restraint_multiplier = restraint_multiplier
         if 'forces' in mol.energy_model.ALL_PROPERTIES:
             self.gradtype = 'analytical'
             self.request_list.append('forces')
@@ -72,7 +69,7 @@ def _sync_positions(self, vector):
     def _coords_to_vector(self, coords):
         """ Convert position array to a flat vector
         """
-        vec = coords.reshape(self.mol.num_atoms * 3)
+        vec = coords.reshape(self.mol.num_atoms * 3).copy()
         if self._strip_units:
             return vec.magnitude
         else:
@@ -82,12 +79,12 @@ def objective(self, vector):
         """ Callback function to calculate the objective function
         """
         self._sync_positions(vector)
-        self.mol.calculate(requests=self.request_list)
-        pot = self.mol.potential_energy
+        try:
+            self.mol.calculate(requests=self.request_list)
+        except mdt.QMConvergenceError:  # returning infinity can help rescue some line searches
+            return np.inf
 
-        if self.constraint_restraints:
-            for constraint in self.mol.constraints:
-                pot += self.restraint_multiplier * constraint.restraint_penalty()
+        pot = self.mol.potential_energy
 
         if self._initial_energy is None: self._initial_energy = pot
         self._last_energy = pot
@@ -154,13 +151,13 @@ def callback(self, *args):
                 rmsf=np.sqrt(force.dot(force) / self.mol.ndims),
                 mf=np.abs(force).max()))
 
-        if self.constraint_restraints and self.mol.constraints:
+        if self.mol.constraints:
             nsatisfied = 0
             for c in self.mol.constraints:
                 if c.satisfied(): nsatisfied += 1
             message.append('constraints:%d/%d' % (nsatisfied, len(self.mol.constraints)))
 
-        print ', '.join(message)
+        print(', '.join(message))
         sys.stdout.flush()
 
     @classmethod
diff --git a/moldesign/min/descent.py b/moldesign/min/descent.py
index 6b89b78..634569e 100644
--- a/moldesign/min/descent.py
+++ b/moldesign/min/descent.py
@@ -13,6 +13,7 @@
 # limitations under the License.
 import numpy as np
 
+import moldesign as mdt
 from moldesign import utils
 from moldesign import units as u
 from .base import MinimizerBase
@@ -30,64 +31,117 @@ class GradientDescent(MinimizerBase):
     """ A careful (perhaps overly careful) gradient descent implementation designed to relax
     structures far from equilibrium.
 
-    The structure is adjusted along the force direction, but the step size is capped by
-        ``max_atom_move`` (.075 angstrom by default). If the energy increases after a move,
-        the move is repeated with half the step size.
+    A backtracking line search is performed along the steepest gradient direction.
+
+    The maximum move for any single atom is also limited by ``max_atom_move``
 
     Note:
         This algorithm is good at stably removing large forces, but it's very poorly suited to
-           locating any type of critical point.
+           locating any type of critical point; don't use this to find a minimum!
+
+    References:
+        https://www.math.washington.edu/~burke/crs/408/lectures/L7-line-search.pdf
+
+    Args:
+        mol (moldesign.Molecule): molecule to minimize
+        max_atom_move (Scalar[length]): maximum displacement of a single atom
+        scaling (Scalar[length/force]): unit of displacement per unit force
+        gamma (float): number between 0 and 1 indicating scale factor for backtracking search
+        control (float): threshold for terminating line search; this is a proportion
+             (0<=``control``<=1) of the expected function decrease
+        **kwargs (dict): kwargs from :class:`MinimizerBase`
     """
 
     _strip_units = False
 
-    @utils.args_from(MinimizerBase,
-                     inject_kwargs={'max_atom_move': 0.075*u.angstrom,
-                                    'gamma': 0.05*(u.angstrom**2)/u.eV})
-    def __init__(self, mol, max_atom_move=0.075*u.angstrom,
-                 gamma=0.05*(u.angstrom ** 2)/u.eV,
+    def __init__(self, mol,
+                 max_atom_move=0.05*u.angstrom,
+                 scaling=0.01*u.angstrom**2/u.eV,
+                 gamma=0.4, control=0.25,
                  **kwargs):
-        """
-        :param max_atom_move: Maximum amount to move an atom
-        """
         super(GradientDescent, self).__init__(mol, **kwargs)
         assert 'forces' in self.request_list, 'Gradient descent built-in gradients'
         self.max_atom_move = max_atom_move
+        self.scaling = scaling
         self.gamma = gamma
+        self.control = control
         self._last_energy = None
 
     def run(self):
         print 'Starting geometry optimization: built-in gradient descent'
-        lastproperties = self.mol.calculate()
         lastenergy = self.objective(self._coords_to_vector(self.mol.positions))
         current = self._coords_to_vector(self.mol.positions)
 
         for i in xrange(self.nsteps):
             grad = self.grad(current)
-            if np.abs(grad.max()) < self.force_tolerance:
+            if np.abs(grad.max()) < self.force_tolerance:  # converged
                 return
-            move = -self.gamma * grad
-            mmax = np.abs(move).max()
-            if mmax > self.max_atom_move:  # rescale the move
-                scale = self.max_atom_move / mmax
-                #print 'Move too big: scaling step by {scale.magnitude:.6f}'.format(scale=scale)
-                move *= scale
-            current += move
-            newenergy = self.objective(current)
-            if newenergy > lastenergy:
-                print 'Energy increased by {x.magnitude:.3e} {x.units}!'.format(
-                        x=(newenergy-lastenergy)) + \
-                      ' Reverting to previous step and reducing step size.'
-                self.gamma /= 2.0
-                self.max_atom_move /= 2.0
-                self.mol.positions = lastproperties.positions
-                self.mol.properties = lastproperties
-            else:  # update with new positions
-                self._sync_positions(current)
-                lastproperties = self.mol.calculate(self.request_list)
+
+            move = self.scale_move(grad)
+            armijo_goldstein_prefac = self.control * move.norm()
+
+            for icycle in xrange(0, 10):
+                g = self.gamma**icycle
+                newpos = self._make_move(current, g * move)
+
+                # move direction may be different than gradient direction due to constraints
+                move_vec = (newpos-current).normalized()
+                if grad.dot(move_vec) >= 0.0:  # move flipped direction! Why?
+                    if self._constraint_convergence(newpos, current, grad):
+                        return  # we're converged
+                    else:  # move was too big, keep going
+                        newenergy = np.inf * u.default.energy
+                        continue
+
+                try:
+                    newenergy = self.objective(newpos)
+                except mdt.QMConvergenceError:
+                    continue
+
+                if newenergy <= lastenergy + g * armijo_goldstein_prefac * grad.dot(move_vec):
+                    break
+            else:
+                if newenergy >= lastenergy:
+                    raise mdt.ConvergenceFailure('Line search failed')
+
+            if self._constraint_convergence(newpos, current, grad):
+                return
+            else:
+                current = newpos
                 lastenergy = newenergy
+                self._sync_positions(current)
+
             self.callback()
 
+    def scale_move(self, grad):
+        move = -self.scaling*grad
+        mmax = np.abs(move).max()
+        if mmax > self.max_atom_move:  # rescale the move
+            move *= self.max_atom_move/mmax
+        return move
+
+    def _make_move(self, current, move):
+        if self.mol.constraints:
+            # TODO: get constraint forces from lagrange multipliers and use them to check for convergence
+            self._sync_positions(current)
+            prev = self.mol.positions.copy()
+            self._sync_positions(current+move)
+
+            mdt.geom.shake_positions(self.mol, prev)
+            return self._coords_to_vector(self.mol.positions)
+        else:
+            return current + move
+
+    def _constraint_convergence(self, pos, lastpos, energygrad):
+        """ Test for force-based convergence after projecting out constraint forces
+
+        Until the shake method starts explicitly storing constraint forces, we calculate this
+        direction as the SHAKE-adjusted displacement vector from the current descent step
+        """
+        direction = mdt.mathutils.normalized((pos - lastpos).flatten())
+        proj_grad = energygrad.dot(direction)
+        return abs(proj_grad) < self.force_tolerance
+
 
 gradient_descent = GradientDescent._as_function('gradient_descent')
 exports(gradient_descent)
diff --git a/moldesign/min/smart.py b/moldesign/min/smart.py
index f0edc56..a667f6b 100644
--- a/moldesign/min/smart.py
+++ b/moldesign/min/smart.py
@@ -50,11 +50,10 @@ def __init__(self, *args, **kwargs):
         self.kwargs = kwargs
         super(SmartMin, self).__init__(*args, **kwargs)
 
-
     def run(self):
         # If forces are already low, go directly to the quadratic convergence methods and return
         forces = self.mol.calculate_forces()
-        if forces.max() <= self.gd_threshold:
+        if abs(forces).max() <= self.gd_threshold:
             spmin = self._make_quadratic_method()
             spmin.run()
             self.traj = spmin.traj

From 0a17eb3686424570a67cccef15e8727fc66b6bcc Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 21 Sep 2016 23:09:49 -0700
Subject: [PATCH 54/64] Add GAFF / constrained minimization example, many tiny
 updates to support it

---
 .../Example 1. Build and simulate DNA.ipynb   |  12 +-
 .../Example 5. Enthalpic barriers.ipynb       | 268 ++++++++++++++++++
 moldesign/geom/monitor.py                     |   1 +
 moldesign/integrators/openmm.py               |  12 +-
 moldesign/interfaces/ambertools.py            |  29 +-
 moldesign/min/descent.py                      |   6 +-
 moldesign/models/__init__.py                  |   1 +
 moldesign/models/amber.py                     |  56 ++++
 moldesign/models/openmm.py                    |  24 +-
 9 files changed, 382 insertions(+), 27 deletions(-)
 create mode 100644 moldesign/_notebooks/Example 5. Enthalpic barriers.ipynb
 create mode 100644 moldesign/models/amber.py

diff --git a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb
index c78d295..2ecfa0a 100644
--- a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
+++ b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
@@ -4,7 +4,6 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "\n",
     "About      Forum      Issues      Tutorials      Documentation\n",
     "\n",
     "![Molecular Design Toolkit](img/Top.png)\n",
@@ -288,7 +287,7 @@
     "plot(traj.time, traj.potential_energy - traj.potential_energy[0], label='potential_energy')\n",
     "xlabel('time / {time.units}'.format(time=traj.time))\n",
     "ylabel('energy / {energy.units}'.format(energy=traj.kinetic_energy))\n",
-    "title('Energy vs. time'); grid()\n",
+    "title('Energy vs. time')\n",
     "legend(loc='center right')"
    ]
   },
@@ -329,6 +328,15 @@
     "interact_manual(plot_rmsd)\n",
     "rs"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
diff --git a/moldesign/_notebooks/Example 5. Enthalpic barriers.ipynb b/moldesign/_notebooks/Example 5. Enthalpic barriers.ipynb
new file mode 100644
index 0000000..be4b237
--- /dev/null
+++ b/moldesign/_notebooks/Example 5. Enthalpic barriers.ipynb	
@@ -0,0 +1,268 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "\n",
+    "About      \n",
+    "Forum      \n",
+    "Issues      \n",
+    "Tutorials      \n",
+    "Documentation\n",
+    "\n",
+    "![Molecular Design Toolkit](img/Top.png)\n",
+    "
    \n",
+    "
    Example 5: Calculating enthalpic barriers with constraints minimizations 
     
    \n",
+    "\n",
+    "---\n",
+    "\n",
+    "Here, we calculate a torsional rotation barrier of a common amino acid.\n",
+    "\n",
+    " - _Author_: [Aaron Virshup](https://github.com/avirshup), Autodesk Research
    \n",
+    " - _Created on_: July 1, 2016\n",
+    " - _Tags_: quantum chemistry, PES, isomerization, reaction coordinate\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "import moldesign as mdt\n",
+    "from moldesign import units as u\n",
+    "\n",
+    "%matplotlib notebook\n",
+    "from matplotlib.pyplot import *\n",
+    "try: import seaborn  # optional, makes graphs look better\n",
+    "except ImportError: pass"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_name('butane')\n",
+    "mol.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol.set_energy_model(mdt.models.GAFF)\n",
+    "mol.energy_model.configure()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "minimization = mol.minimize(nsteps=40)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "minimization.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "bs = mdt.widgets.BondSelector(mol)\n",
+    "bs"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "twist = mdt.DihedralMonitor(bs.selected_bonds[0])\n",
+    "twist"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "rigid = mdt.Trajectory(mol)\n",
+    "for angle in np.arange(0.0, 360, 5) * u.degree:\n",
+    "    twist.value = angle\n",
+    "    mol.calculate()\n",
+    "    rigid.new_frame(annotation='angle: %s' % twist.value.to(u.degrees))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "rigid.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "figure()\n",
+    "plot(twist(rigid).to(u.degrees), rigid.potential_energy)\n",
+    "xlabel(u'dihedral / º'); ylabel('energy / eV')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "mol.clear_constraints()\n",
+    "mol.positions = rigid.positions[0]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "constraint = twist.constrain()\n",
+    "relaxed = mdt.Trajectory(mol)\n",
+    "for angle in np.arange(0, 360, 5) * u.degree:\n",
+    "    print angle,':',\n",
+    "    \n",
+    "    #add random noise to break symmetry\n",
+    "    mol.positions += np.random.random(mol.positions.shape) * 0.01*u.angstrom\n",
+    "    mol.positions -= mol.center_of_mass\n",
+    "    \n",
+    "    twist.value = angle\n",
+    "    constraint.value = angle\n",
+    "    \n",
+    "    t = mol.minimize(nsteps=100)\n",
+    "    relaxed.new_frame(annotation='angle: %s' % twist.value.to(u.degrees))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "relaxed.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "figure()\n",
+    "x_axis = twist(rigid).to(u.degrees) \n",
+    "plot(x_axis, rigid.potential_energy, label='rigid')\n",
+    "plot(x_axis, relaxed.potential_energy, label='relaxed')\n",
+    "plot(x_axis, rigid.potential_energy - relaxed.potential_energy, label='rigid - relaxed')\n",
+    "xlabel(u'dihedral / º'); ylabel('energy / eV'); legend()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "from ipywidgets import interact_manual\n",
+    "\n",
+    "bs = mdt.widgets.BondSelector(mol)\n",
+    "def show_dihedral():\n",
+    "    figure()\n",
+    "    for bond in bs.selected_bonds:\n",
+    "        dihemon = mdt.DihedralMonitor(bond)\n",
+    "        plot(twist(relaxed).to(u.degrees), dihemon(relaxed).to(u.degrees), label=str(bond))\n",
+    "    legend(); xlabel(u'central twist / º'); ylabel(u'bond twist / º')\n",
+    "interact_manual(show_dihedral)\n",
+    "bs"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.12"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 1
+}
\ No newline at end of file
diff --git a/moldesign/geom/monitor.py b/moldesign/geom/monitor.py
index 06f3987..241ed3c 100644
--- a/moldesign/geom/monitor.py
+++ b/moldesign/geom/monitor.py
@@ -55,6 +55,7 @@ def constrain(self, **kwargs):
             if atom.molecule is not mol:
                 raise ValueError("Can't create constraint; atoms are not part of the same Molecule")
         mol.constraints.append(c)
+        mol._reset_methods()
         return c
 
     def __call__(self, obj):
diff --git a/moldesign/integrators/openmm.py b/moldesign/integrators/openmm.py
index 5732d16..1f406e4 100644
--- a/moldesign/integrators/openmm.py
+++ b/moldesign/integrators/openmm.py
@@ -39,14 +39,16 @@ def prep(self):
         self._prepped = True
 
     def run(self, run_for, wait=False):
-        # TODO: like model.minimize, this is a hacky wrapper that we need to replace with
-        # something more generalizable
+        if not self.model._constraints_ok:
+            raise NotImplementedError('OpenMM only supports position and bond constraints')
+
         try:
             traj = self._run(run_for)
         except pyccc.exceptions.ProgramFailure:
-            raise pyccc.exceptions.ProgramFailure('OpenMM crashed silently. Please examine the output. '
-                                       'This may be due to large forces from, for example, '
-                                       'an insufficiently minimized starting geometry.')
+            raise pyccc.exceptions.ProgramFailure(
+                    'OpenMM crashed silently. Please examine the output. '
+                    'This may be due to large forces from, for example, '
+                    'an insufficiently minimized starting geometry.')
         if force_remote or (not wait):
             self.mol.energy_model._sync_remote(traj.mol)
             traj.mol = self.mol
diff --git a/moldesign/interfaces/ambertools.py b/moldesign/interfaces/ambertools.py
index e6a6b1e..e546fbb 100644
--- a/moldesign/interfaces/ambertools.py
+++ b/moldesign/interfaces/ambertools.py
@@ -272,18 +272,25 @@ def assign_forcefield(mol, **kwargs):
 def parameterize(mol, charges='esp', ffname='gaff2', **kwargs):
     """Parameterize ``mol``, typically using GAFF parameters.
 
-    Note: this requires partial charges to alread
+    This will both assign a forcefield to the molecule (at ``mol.ff``) and produce the parameters
+    so that they can be used in other systems (e.g., so that this molecule can be simulated
+    embedded in a larger protein)
+
+    Note:
+        'am1-bcc' and 'gasteiger' partial charges will be automatically computed if necessary.
+        Other charge types must be precomputed.
 
     Args:
         mol (moldesign.Molecule):
-        charges (str): what kind of partial charges to use? These will be taken from
+        charges (str or dict): what partial charges to use? Can be a dict (``{atom:charge}``) OR
+            a string, in which case charges will be read from
            ``mol.properties.[charges name]``; typical values will be 'esp', 'mulliken',
            'am1-bcc', etc. Use 'zero' to set all charges to 0 (for QM/MM and testing)
-           'am1-bcc' will be calculated automatically if not available.
         ffname (str): Name of the gaff-like forcefield file (default: gaff2)
 
     Returns:
-        ExtraAmberParameters: Parameters for the molecule
+        ExtraAmberParameters: Parameters for the molecule; this object can be used to create
+            forcefield parameters for other systems that contain this molecule
     """
     assert mol.num_residues == 1
     resname = mol.residues[0].resname
@@ -294,14 +301,16 @@ def parameterize(mol, charges='esp', ffname='gaff2', **kwargs):
         calc_gasteiger_charges(mol)
 
     if charges == 'zero':
-        charges = [0.0 for atom in mol.atoms]
+        charge_array = [0.0 for atom in mol.atoms]
+    elif isinstance(charges, basestring):
+        charge_array = u.array([mol.properties[charges][atom] for atom in mol.atoms])
+        if not charge_array.dimensionless:  # implicitly convert floats to fundamental charge units
+            charge_array = charge_array.to(u.q_e).magnitude
     else:
-        charges = u.array([mol.properties[charges][atom] for atom in mol.atoms])
-        if not charges.dimensionless:  # implicitly convert floats to fundamental charge units
-            charges = charges.to(u.q_e).magnitude
+        charge_array = [charges[atom] for atom in mol.atoms]
 
     inputs = {'mol.mol2': mol.write(format='mol2'),
-              'mol.charges': '\n'.join(map(str, charges))}
+              'mol.charges': '\n'.join(map(str, charge_array))}
 
     cmds = ['antechamber -i mol.mol2 -fi mol2 -o mol_charged.mol2 -fo mol2 -c rc -cf mol.charges',
             'parmchk -i mol_charged.mol2 -f mol2 -o mol.frcmod', 'tleap -f leap.in']
@@ -318,6 +327,8 @@ def finish_job(j):
         param = ExtraAmberParameters(j.get_output('mol.lib'),
                                      j.get_output('mol.frcmod'),
                                      j)
+        tempmol = mdt.assign_forcefield(mol, parameters=param)
+        mol.ff = tempmol.ff
         return param
 
     job = pyccc.Job(image=mdt.compute.get_image_path(IMAGE),
diff --git a/moldesign/min/descent.py b/moldesign/min/descent.py
index 634569e..342cbd3 100644
--- a/moldesign/min/descent.py
+++ b/moldesign/min/descent.py
@@ -86,10 +86,10 @@ def run(self):
 
                 # move direction may be different than gradient direction due to constraints
                 move_vec = (newpos-current).normalized()
-                if grad.dot(move_vec) >= 0.0:  # move flipped direction! Why?
+                if grad.dot(move_vec) >= 0.0:  # move flipped direction!
                     if self._constraint_convergence(newpos, current, grad):
-                        return  # we're converged
-                    else:  # move was too big, keep going
+                        return  # flip was because we're converged
+                    else:  # flip was because move was too big
                         newenergy = np.inf * u.default.energy
                         continue
 
diff --git a/moldesign/models/__init__.py b/moldesign/models/__init__.py
index e58e863..0ae4e59 100644
--- a/moldesign/models/__init__.py
+++ b/moldesign/models/__init__.py
@@ -2,4 +2,5 @@
 from .pyscf import *
 from .models import *
 from .toys import *
+from .amber import *
 
diff --git a/moldesign/models/amber.py b/moldesign/models/amber.py
new file mode 100644
index 0000000..050438b
--- /dev/null
+++ b/moldesign/models/amber.py
@@ -0,0 +1,56 @@
+# Copyright 2016 Autodesk Inc.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+import operator as op
+
+import moldesign as mdt
+from moldesign.parameters import Parameter, WhenParam
+
+from . import ForceField
+
+
+def exports(o):
+    __all__.append(o.__name__)
+    return o
+__all__ = []
+
+
+@exports
+class GAFF(ForceField):
+    """ Model the energy using the GAFF forcefield
+
+    This is implemented as a special case of the ForceField energy model; it automates small
+    parameterization process
+    """
+    PARAMETERS = [Parameter('partial_charges',
+                            'Partial charge model',
+                            type=str,
+                            default='am1-bcc',
+                            choices=['am1-bcc', 'gasteiger', 'esp']),
+                  Parameter('gaff_version',
+                            'GAFF version',
+                            type=str,
+                            choices='gaff gaff2'.split(),
+                            default='gaff2')
+                  ] + ForceField.PARAMETERS
+
+    def prep(self, force=False):
+        if not self.mol.ff:
+            mdt.parameterize(self.mol,
+                             charges=self.params.partial_charges,
+                             ffname=self.params.gaff_version)
+
+        super(GAFF, self).prep()
+
+        # TODO: mechanism to store partial charges so they don't need to be constantly recomputed
diff --git a/moldesign/models/openmm.py b/moldesign/models/openmm.py
index 98904c4..26ef86a 100644
--- a/moldesign/models/openmm.py
+++ b/moldesign/models/openmm.py
@@ -46,6 +46,7 @@ class OpenMMPotential(MMBase, opm.OpenMMPickleMixin):
     def __init__(self, **kwargs):
         super(OpenMMPotential, self).__init__(**kwargs)
         self.sim = None
+        self._constraints_ok = True  # can OpenMM support these constraints?
 
     def get_openmm_simulation(self):
         if opm.force_remote:
@@ -98,14 +99,20 @@ def prep(self, force=False):
         print 'Created OpenMM kernel (Platform: %s)' % self.sim.context.getPlatform().getName()
         self._prep_integrator = self.mol.integrator
 
+    def reset_constraints(self):
+        self._set_constraints()
+
     def minimize(self, **kwargs):
-        traj = self._minimize(**kwargs)
+        if self._constraints_ok:
+            traj = self._minimize(**kwargs)
 
-        if opm.force_remote or (not kwargs.get('wait', False)):
-            self._sync_remote(traj.mol)
-            traj.mol = self.mol
+            if opm.force_remote or (not kwargs.get('wait', False)):
+                self._sync_remote(traj.mol)
+                traj.mol = self.mol
 
-        return traj
+            return traj
+        else:
+            return super(OpenMMPotential, self).minimize(**kwargs)
 
     def _sync_remote(self, mol):
         # TODO: this is a hack to update the object after a minimization
@@ -178,6 +185,7 @@ def get_forcefield(self):
     #################################################
     # "Private" methods for managing OpenMM are below
     def _set_constraints(self):
+        self._constraints_ok = True
         system = self.mm_system
         fixed_atoms = set()
 
@@ -197,7 +205,7 @@ def _set_constraints(self):
                                      opm.pint2simtk(constraint.value))
 
             else:
-                raise ValueError('OpenMM interface does not support "%s" constraints.' % constraint.desc)
+                self._constraints_ok = False
 
         # Workaround for OpenMM issue: can't have an atom that's both fixed *and* has a distance constraint.
         # If both atoms in the distance constraint are also fixed, then we can just remove the constraint
@@ -211,9 +219,9 @@ def _set_constraints(self):
                 if (ai in fixed_atoms) and (aj in fixed_atoms):
                     system.removeConstraint(ic)
                     num_constraints -= 1
-                elif (ai in fixed_atoms) or (aj in fixed_atoms):  #only one is fixed
+                elif (ai in fixed_atoms) or (aj in fixed_atoms):  # only one is fixed
                     raise ValueError('In OpenMM, fixed atoms cannot be part of a constrained '
-                                     'bond (%s)'%moldesign.molecules.bonds.Bond(ai, aj))
+                                     'bond (%s)' % moldesign.molecules.bonds.Bond(ai, aj))
                 else:
                     ic += 1
 

From 578783159098ab2e30b894e49e27309c20e4c29a Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 21 Sep 2016 23:11:21 -0700
Subject: [PATCH 55/64] Prevent duplicate constraints using new ExclusiveList
 class

---
 moldesign/geom/constraints.py   |  9 +++++
 moldesign/molecules/molecule.py | 11 ++++--
 moldesign/utils/classes.py      | 61 +++++++++++++++++++++++++++++++++
 3 files changed, 79 insertions(+), 2 deletions(-)

diff --git a/moldesign/geom/constraints.py b/moldesign/geom/constraints.py
index e75fe62..3129852 100644
--- a/moldesign/geom/constraints.py
+++ b/moldesign/geom/constraints.py
@@ -101,6 +101,12 @@ def __str__(self):
         return 'Constraint: {self.desc}({atoms}) -> {self.value})>'.format(
             atoms=','.join([a.name for a in self.atoms]), self=self)
 
+    def _constraintsig(self):
+        """ Returns a unique key that lets us figure out if we have duplicate or conflicting
+        constraints
+        """
+        return tuple([self.desc] + [atom.index for atom in self.atoms])
+
 
 class DistanceConstraint(GeometryConstraint):
     desc = 'distance'
@@ -243,3 +249,6 @@ def current(self):
 
     def atomgrad(self, atom=None):
         return [self.vector] * u.ureg.dimensionless  # that was easy
+
+    def _constraintsig(self):
+        return super(FixedCoordinate, self)._constraintsig() + (self.vector,)
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index b7e48f4..a2437e2 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -15,6 +15,7 @@
 import numpy as np
 
 import moldesign as mdt
+import operator
 from moldesign import helpers, utils, data
 from moldesign.exceptions import NotCalculatedError
 from moldesign import units as u
@@ -62,7 +63,7 @@ def clear_constraints(self):
         Note:
             This does NOT clear integrator options - such as "constrain H bonds"
         """
-        self.constraints = []
+        self.constraints.clear()
         self._reset_methods()
 
     def constrain_atom(self, atom, pos=None):
@@ -557,6 +558,11 @@ def assert_atom(self, atom):
             assert atom.molecule is self, "Atom %s does not belong to %s" % (atom, self)
         return atom
 
+    def rebuild(self):
+        self.chains = Instance(molecule=self)
+        self.residues = []
+        self._rebuild_topology()
+
     def _rebuild_topology(self, bond_graph=None):
         """ Build the molecule's bond graph based on its atoms' bonds
 
@@ -836,6 +842,7 @@ def _reset_methods(self):
         need to know about
         """
         # TODO: what should this do with the property object?
+        # TODO: handle duplicate constraints (this happens a lot, and is bad)
         if self.energy_model is not None:
             self.energy_model._prepped = False
         if self.integrator is not None:
@@ -990,7 +997,7 @@ def __init__(self, atomcontainer,
         self._defres = None
         self._defchain = None
         self.pdbname = pdbname
-        self.constraints = []
+        self.constraints = utils.ExclusiveList(key=operator.methodcaller('_constraintsig'))
         self.energy_model = None
         self.integrator = None
         self.electronic_state_index = electronic_state_index
diff --git a/moldesign/utils/classes.py b/moldesign/utils/classes.py
index 12c0de1..35cd2b0 100644
--- a/moldesign/utils/classes.py
+++ b/moldesign/utils/classes.py
@@ -34,6 +34,67 @@ def add(self, item):
         self[key].append(item)
 
 
+class ExclusiveList(object):
+    """ Behaves like a list, but won't allow duplicate items with duplicate keys to be added.
+    """
+    def __init__(self, iterable=None, key=None):
+        self._keys = collections.OrderedDict()
+        if key is None:
+            self._keyfn = self._identity
+        else:
+            self._keyfn = key
+
+        if iterable is not None:
+            self.extend(iterable)
+
+    def append(self, obj):
+        k = self._keyfn(obj)
+        if k in self._keys:
+            raise KeyError("'%s' can't be added because its key '%s' already exists" % (obj, k))
+        else:
+            self._keys[k] = obj
+
+    def clear(self):
+        self._keys = collections.OrderedDict()
+
+    @staticmethod
+    def _identity(obj):
+        return obj
+
+    def __iter__(self):
+        return self._keys.itervalues()
+
+    def __len__(self):
+        return len(self._keys)
+
+    def __getitem__(self, item):
+        return self._keys.values()[item]
+
+    def remove(self, obj):
+        k = self._keyfn(obj)
+        stored = self._keys[k]
+        if obj is not stored:
+            raise KeyError(obj)
+        else:
+            self._keys.pop(k)
+
+    def extend(self, iterable):
+        for item in iterable:
+            self.append(item)
+
+    def pop(self, index=None):
+        if index is None:
+            return self._keys.popitem()[1]
+        else:
+            k = self._keys.keys()[index]
+            return self._keys.pop(k)
+
+    def __repr__(self):
+        return '%s(%s)' % (type(self).__name__, self._keys.values())
+
+    __str__ = __repr__
+
+
 class DotDict(dict):
     """Dict with items accessible as attributes"""
     def __getstate__(self):

From 1106e7bd05169b8fadd205c80a46bfc47323dc78 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 23 Sep 2016 20:29:51 -0700
Subject: [PATCH 56/64] Fix `add_hydrogens` so that the new hydrogen atoms are
 grouped with the rest of their residues

---
 moldesign/interfaces/openbabel.py | 14 +++++++++++---
 1 file changed, 11 insertions(+), 3 deletions(-)

diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index 14e94d0..73f10c3 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -15,8 +15,8 @@
 
 import os
 import string
-import collections
 
+import collections
 import moldesign.molecules.atomcollections
 
 try:
@@ -167,7 +167,7 @@ def add_hydrogen(mol):
     """
     pbmol = mol_to_pybel(mol)
     pbmol.addh()
-    newmol = pybel_to_mol(pbmol)
+    newmol = pybel_to_mol(pbmol, reorder_atoms_by_residue=True)
     mdt.helpers.assign_unique_hydrogen_names(newmol)
     return newmol
 
@@ -227,7 +227,7 @@ def mol_to_pybel(mdtmol):
     return pbmol
 
 
-def pybel_to_mol(pbmol, atom_names=True, **kwargs):
+def pybel_to_mol(pbmol, atom_names=True, reorder_atoms_by_residue=False, **kwargs):
     """ Translate a pybel molecule object into a moldesign object.
 
     Note:
@@ -236,6 +236,8 @@ def pybel_to_mol(pbmol, atom_names=True, **kwargs):
     Args:
         pbmol (pybel.Molecule): molecule to translate
         atom_names (bool): use pybel's atom names (default True)
+        reorder_atoms_by_residue (bool): change atom order so that all atoms in a residue are stored
+            contiguously
         **kwargs (dict): keyword arguments to  moldesign.Molecule __init__ method
 
     Returns:
@@ -317,6 +319,12 @@ def pybel_to_mol(pbmol, atom_names=True, **kwargs):
         newtopo[a1][a2] = order
         newtopo[a2][a1] = order
 
+    if reorder_atoms_by_residue:
+        resorder = {}
+        for atom in newatoms:
+            resorder.setdefault(atom.residue, len(resorder))
+        newatoms.sort(key=lambda a: resorder[a.residue])
+
     return mdt.Molecule(newatoms,
                         bond_graph=newtopo,
                         **kwargs)

From df12ce947608870ca6ebfd8462f273915fe523cd Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Fri, 23 Sep 2016 20:53:38 -0700
Subject: [PATCH 57/64] Workaround for pickling bugs in cpython
 (https://bugs.python.org/issue22955)

---
 NOTICES                            |  14 +-
 moldesign/external/licenses/PYTHON | 261 +++++++++++++++++++++++++++++
 moldesign/molecules/molecule.py    |  11 +-
 moldesign/utils/utils.py           |  47 ++++++
 4 files changed, 323 insertions(+), 10 deletions(-)
 create mode 100644 moldesign/external/licenses/PYTHON

diff --git a/NOTICES b/NOTICES
index ae66806..7059221 100644
--- a/NOTICES
+++ b/NOTICES
@@ -5,6 +5,7 @@ The Molecular Design Toolkit incorporates code from the following sources:
 Copyright (c) 2006-2015, Christoph Gohlke
 Copyright (c) 2006-2015, The Regents of the University of California
 SOURCE CODE: moldesign/external/transformations.py
+DESCRIPTION: Included in its entirety, with minor modifications to imports
 LICENSE: moldesign/external/transformations.py
 WEBSITE: http://www.lfd.uci.edu/~gohlke/
 
@@ -13,7 +14,18 @@ WEBSITE: http://www.lfd.uci.edu/~gohlke/
 -------------------------
 Copyright (c) 2007-2016 by the Sphinx team
 SOURCE CODE: moldesign/utils/docparsers/google.py
-Note that this source code has been heavily modified. Modifications are described in the file.
+DESCRIPTION: Includes code derived from the Napoleon Google-style docstring parsers.
+Note that these routines have been heavily modified as described in the file.
 LICENSE: moldesign/utils/docparsers/sphinxlicense
 WEBSITE: http://sphinx-doc.org
 
+
+       Python
+--------------------------------
+Copyright (c) 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010,
+2011, 2012, 2013, 2014, 2015, 2016 Python Software Foundation; All Rights
+Reserved
+SOURCE CODE: moldesign/utils/utils.py (`methodcaller` class)
+DESCRIPTION: unmodified copy of the pure-python `methodcaller` class
+LICENSE: moldesign/external/licenses/python
+WEBSITE: https://www.python.org
diff --git a/moldesign/external/licenses/PYTHON b/moldesign/external/licenses/PYTHON
new file mode 100644
index 0000000..e374ded
--- /dev/null
+++ b/moldesign/external/licenses/PYTHON
@@ -0,0 +1,261 @@
+NOTE:
+See molecular-design-toolkit/NOTICES for a description of the components
+this license applies to.
+
+_______________________________________________________________________
+
+A. HISTORY OF THE SOFTWARE
+==========================
+
+Python was created in the early 1990s by Guido van Rossum at Stichting
+Mathematisch Centrum (CWI, see http://www.cwi.nl) in the Netherlands
+as a successor of a language called ABC.  Guido remains Python's
+principal author, although it includes many contributions from others.
+
+In 1995, Guido continued his work on Python at the Corporation for
+National Research Initiatives (CNRI, see http://www.cnri.reston.va.us)
+in Reston, Virginia where he released several versions of the
+software.
+
+In May 2000, Guido and the Python core development team moved to
+BeOpen.com to form the BeOpen PythonLabs team.  In October of the same
+year, the PythonLabs team moved to Digital Creations (now Zope
+Corporation, see http://www.zope.com).  In 2001, the Python Software
+Foundation (PSF, see http://www.python.org/psf/) was formed, a
+non-profit organization created specifically to own Python-related
+Intellectual Property.  Zope Corporation is a sponsoring member of
+the PSF.
+
+All Python releases are Open Source (see http://www.opensource.org for
+the Open Source Definition).  Historically, most, but not all, Python
+releases have also been GPL-compatible; the table below summarizes
+the various releases.
+
+    Release         Derived     Year        Owner       GPL-
+                    from                                compatible? (1)
+
+    0.9.0 thru 1.2              1991-1995   CWI         yes
+    1.3 thru 1.5.2  1.2         1995-1999   CNRI        yes
+    1.6             1.5.2       2000        CNRI        no
+    2.0             1.6         2000        BeOpen.com  no
+    1.6.1           1.6         2001        CNRI        yes (2)
+    2.1             2.0+1.6.1   2001        PSF         no
+    2.0.1           2.0+1.6.1   2001        PSF         yes
+    2.1.1           2.1+2.0.1   2001        PSF         yes
+    2.1.2           2.1.1       2002        PSF         yes
+    2.1.3           2.1.2       2002        PSF         yes
+    2.2 and above   2.1.1       2001-now    PSF         yes
+
+Footnotes:
+
+(1) GPL-compatible doesn't mean that we're distributing Python under
+    the GPL.  All Python licenses, unlike the GPL, let you distribute
+    a modified version without making your changes open source.  The
+    GPL-compatible licenses make it possible to combine Python with
+    other software that is released under the GPL; the others don't.
+
+(2) According to Richard Stallman, 1.6.1 is not GPL-compatible,
+    because its license has a choice of law clause.  According to
+    CNRI, however, Stallman's lawyer has told CNRI's lawyer that 1.6.1
+    is "not incompatible" with the GPL.
+
+Thanks to the many outside volunteers who have worked under Guido's
+direction to make these releases possible.
+
+
+B. TERMS AND CONDITIONS FOR ACCESSING OR OTHERWISE USING PYTHON
+===============================================================
+
+PYTHON SOFTWARE FOUNDATION LICENSE VERSION 2
+--------------------------------------------
+
+1. This LICENSE AGREEMENT is between the Python Software Foundation
+("PSF"), and the Individual or Organization ("Licensee") accessing and
+otherwise using this software ("Python") in source or binary form and
+its associated documentation.
+
+2. Subject to the terms and conditions of this License Agreement, PSF hereby
+grants Licensee a nonexclusive, royalty-free, world-wide license to reproduce,
+analyze, test, perform and/or display publicly, prepare derivative works,
+distribute, and otherwise use Python alone or in any derivative version,
+provided, however, that PSF's License Agreement and PSF's notice of copyright,
+i.e., "Copyright (c) 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010,
+2011, 2012, 2013, 2014, 2015, 2016 Python Software Foundation; All Rights
+Reserved" are retained in Python alone or in any derivative version prepared by
+Licensee.
+
+3. In the event Licensee prepares a derivative work that is based on
+or incorporates Python or any part thereof, and wants to make
+the derivative work available to others as provided herein, then
+Licensee hereby agrees to include in any such work a brief summary of
+the changes made to Python.
+
+4. PSF is making Python available to Licensee on an "AS IS"
+basis.  PSF MAKES NO REPRESENTATIONS OR WARRANTIES, EXPRESS OR
+IMPLIED.  BY WAY OF EXAMPLE, BUT NOT LIMITATION, PSF MAKES NO AND
+DISCLAIMS ANY REPRESENTATION OR WARRANTY OF MERCHANTABILITY OR FITNESS
+FOR ANY PARTICULAR PURPOSE OR THAT THE USE OF PYTHON WILL NOT
+INFRINGE ANY THIRD PARTY RIGHTS.
+
+5. PSF SHALL NOT BE LIABLE TO LICENSEE OR ANY OTHER USERS OF PYTHON
+FOR ANY INCIDENTAL, SPECIAL, OR CONSEQUENTIAL DAMAGES OR LOSS AS
+A RESULT OF MODIFYING, DISTRIBUTING, OR OTHERWISE USING PYTHON,
+OR ANY DERIVATIVE THEREOF, EVEN IF ADVISED OF THE POSSIBILITY THEREOF.
+
+6. This License Agreement will automatically terminate upon a material
+breach of its terms and conditions.
+
+7. Nothing in this License Agreement shall be deemed to create any
+relationship of agency, partnership, or joint venture between PSF and
+Licensee.  This License Agreement does not grant permission to use PSF
+trademarks or trade name in a trademark sense to endorse or promote
+products or services of Licensee, or any third party.
+
+8. By copying, installing or otherwise using Python, Licensee
+agrees to be bound by the terms and conditions of this License
+Agreement.
+
+
+BEOPEN.COM LICENSE AGREEMENT FOR PYTHON 2.0
+-------------------------------------------
+
+BEOPEN PYTHON OPEN SOURCE LICENSE AGREEMENT VERSION 1
+
+1. This LICENSE AGREEMENT is between BeOpen.com ("BeOpen"), having an
+office at 160 Saratoga Avenue, Santa Clara, CA 95051, and the
+Individual or Organization ("Licensee") accessing and otherwise using
+this software in source or binary form and its associated
+documentation ("the Software").
+
+2. Subject to the terms and conditions of this BeOpen Python License
+Agreement, BeOpen hereby grants Licensee a non-exclusive,
+royalty-free, world-wide license to reproduce, analyze, test, perform
+and/or display publicly, prepare derivative works, distribute, and
+otherwise use the Software alone or in any derivative version,
+provided, however, that the BeOpen Python License is retained in the
+Software, alone or in any derivative version prepared by Licensee.
+
+3. BeOpen is making the Software available to Licensee on an "AS IS"
+basis.  BEOPEN MAKES NO REPRESENTATIONS OR WARRANTIES, EXPRESS OR
+IMPLIED.  BY WAY OF EXAMPLE, BUT NOT LIMITATION, BEOPEN MAKES NO AND
+DISCLAIMS ANY REPRESENTATION OR WARRANTY OF MERCHANTABILITY OR FITNESS
+FOR ANY PARTICULAR PURPOSE OR THAT THE USE OF THE SOFTWARE WILL NOT
+INFRINGE ANY THIRD PARTY RIGHTS.
+
+4. BEOPEN SHALL NOT BE LIABLE TO LICENSEE OR ANY OTHER USERS OF THE
+SOFTWARE FOR ANY INCIDENTAL, SPECIAL, OR CONSEQUENTIAL DAMAGES OR LOSS
+AS A RESULT OF USING, MODIFYING OR DISTRIBUTING THE SOFTWARE, OR ANY
+DERIVATIVE THEREOF, EVEN IF ADVISED OF THE POSSIBILITY THEREOF.
+
+5. This License Agreement will automatically terminate upon a material
+breach of its terms and conditions.
+
+6. This License Agreement shall be governed by and interpreted in all
+respects by the law of the State of California, excluding conflict of
+law provisions.  Nothing in this License Agreement shall be deemed to
+create any relationship of agency, partnership, or joint venture
+between BeOpen and Licensee.  This License Agreement does not grant
+permission to use BeOpen trademarks or trade names in a trademark
+sense to endorse or promote products or services of Licensee, or any
+third party.  As an exception, the "BeOpen Python" logos available at
+http://www.pythonlabs.com/logos.html may be used according to the
+permissions granted on that web page.
+
+7. By copying, installing or otherwise using the software, Licensee
+agrees to be bound by the terms and conditions of this License
+Agreement.
+
+
+CNRI LICENSE AGREEMENT FOR PYTHON 1.6.1
+---------------------------------------
+
+1. This LICENSE AGREEMENT is between the Corporation for National
+Research Initiatives, having an office at 1895 Preston White Drive,
+Reston, VA 20191 ("CNRI"), and the Individual or Organization
+("Licensee") accessing and otherwise using Python 1.6.1 software in
+source or binary form and its associated documentation.
+
+2. Subject to the terms and conditions of this License Agreement, CNRI
+hereby grants Licensee a nonexclusive, royalty-free, world-wide
+license to reproduce, analyze, test, perform and/or display publicly,
+prepare derivative works, distribute, and otherwise use Python 1.6.1
+alone or in any derivative version, provided, however, that CNRI's
+License Agreement and CNRI's notice of copyright, i.e., "Copyright (c)
+1995-2001 Corporation for National Research Initiatives; All Rights
+Reserved" are retained in Python 1.6.1 alone or in any derivative
+version prepared by Licensee.  Alternately, in lieu of CNRI's License
+Agreement, Licensee may substitute the following text (omitting the
+quotes): "Python 1.6.1 is made available subject to the terms and
+conditions in CNRI's License Agreement.  This Agreement together with
+Python 1.6.1 may be located on the Internet using the following
+unique, persistent identifier (known as a handle): 1895.22/1013.  This
+Agreement may also be obtained from a proxy server on the Internet
+using the following URL: http://hdl.handle.net/1895.22/1013".
+
+3. In the event Licensee prepares a derivative work that is based on
+or incorporates Python 1.6.1 or any part thereof, and wants to make
+the derivative work available to others as provided herein, then
+Licensee hereby agrees to include in any such work a brief summary of
+the changes made to Python 1.6.1.
+
+4. CNRI is making Python 1.6.1 available to Licensee on an "AS IS"
+basis.  CNRI MAKES NO REPRESENTATIONS OR WARRANTIES, EXPRESS OR
+IMPLIED.  BY WAY OF EXAMPLE, BUT NOT LIMITATION, CNRI MAKES NO AND
+DISCLAIMS ANY REPRESENTATION OR WARRANTY OF MERCHANTABILITY OR FITNESS
+FOR ANY PARTICULAR PURPOSE OR THAT THE USE OF PYTHON 1.6.1 WILL NOT
+INFRINGE ANY THIRD PARTY RIGHTS.
+
+5. CNRI SHALL NOT BE LIABLE TO LICENSEE OR ANY OTHER USERS OF PYTHON
+1.6.1 FOR ANY INCIDENTAL, SPECIAL, OR CONSEQUENTIAL DAMAGES OR LOSS AS
+A RESULT OF MODIFYING, DISTRIBUTING, OR OTHERWISE USING PYTHON 1.6.1,
+OR ANY DERIVATIVE THEREOF, EVEN IF ADVISED OF THE POSSIBILITY THEREOF.
+
+6. This License Agreement will automatically terminate upon a material
+breach of its terms and conditions.
+
+7. This License Agreement shall be governed by the federal
+intellectual property law of the United States, including without
+limitation the federal copyright law, and, to the extent such
+U.S. federal law does not apply, by the law of the Commonwealth of
+Virginia, excluding Virginia's conflict of law provisions.
+Notwithstanding the foregoing, with regard to derivative works based
+on Python 1.6.1 that incorporate non-separable material that was
+previously distributed under the GNU General Public License (GPL), the
+law of the Commonwealth of Virginia shall govern this License
+Agreement only as to issues arising under or with respect to
+Paragraphs 4, 5, and 7 of this License Agreement.  Nothing in this
+License Agreement shall be deemed to create any relationship of
+agency, partnership, or joint venture between CNRI and Licensee.  This
+License Agreement does not grant permission to use CNRI trademarks or
+trade name in a trademark sense to endorse or promote products or
+services of Licensee, or any third party.
+
+8. By clicking on the "ACCEPT" button where indicated, or by copying,
+installing or otherwise using Python 1.6.1, Licensee agrees to be
+bound by the terms and conditions of this License Agreement.
+
+        ACCEPT
+
+
+CWI LICENSE AGREEMENT FOR PYTHON 0.9.0 THROUGH 1.2
+--------------------------------------------------
+
+Copyright (c) 1991 - 1995, Stichting Mathematisch Centrum Amsterdam,
+The Netherlands.  All rights reserved.
+
+Permission to use, copy, modify, and distribute this software and its
+documentation for any purpose and without fee is hereby granted,
+provided that the above copyright notice appear in all copies and that
+both that copyright notice and this permission notice appear in
+supporting documentation, and that the name of Stichting Mathematisch
+Centrum or CWI not be used in advertising or publicity pertaining to
+distribution of the software without specific, written prior
+permission.
+
+STICHTING MATHEMATISCH CENTRUM DISCLAIMS ALL WARRANTIES WITH REGARD TO
+THIS SOFTWARE, INCLUDING ALL IMPLIED WARRANTIES OF MERCHANTABILITY AND
+FITNESS, IN NO EVENT SHALL STICHTING MATHEMATISCH CENTRUM BE LIABLE
+FOR ANY SPECIAL, INDIRECT OR CONSEQUENTIAL DAMAGES OR ANY DAMAGES
+WHATSOEVER RESULTING FROM LOSS OF USE, DATA OR PROFITS, WHETHER IN AN
+ACTION OF CONTRACT, NEGLIGENCE OR OTHER TORTIOUS ACTION, ARISING OUT
+OF OR IN CONNECTION WITH THE USE OR PERFORMANCE OF THIS SOFTWARE.
\ No newline at end of file
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index a2437e2..817bade 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -15,8 +15,7 @@
 import numpy as np
 
 import moldesign as mdt
-import operator
-from moldesign import helpers, utils, data
+from moldesign import helpers, utils
 from moldesign.exceptions import NotCalculatedError
 from moldesign import units as u
 from moldesign.compute import DummyJob
@@ -960,8 +959,6 @@ class Molecule(AtomContainer,
             - :class:`moldesign.molecules.MolConstraintMixin`
             - :class:`moldesign.molecules.MolReprMixin`
     """
-
-    # TODO: UML diagrams, describe structure
     positions = ProtectedArray('_positions')
     momenta = ProtectedArray('_momenta')
 
@@ -971,8 +968,6 @@ def __init__(self, atomcontainer,
                  pdbname=None,
                  charge=None,
                  electronic_state_index=0):
-        # NEW_FEATURE: deal with random number generators per-geometry
-        # NEW_FEATURE: per-geometry output logging
         super(Molecule, self).__init__()
 
         # copy atoms from another object (i.e., a molecule)
@@ -997,7 +992,7 @@ def __init__(self, atomcontainer,
         self._defres = None
         self._defchain = None
         self.pdbname = pdbname
-        self.constraints = utils.ExclusiveList(key=operator.methodcaller('_constraintsig'))
+        self.constraints = utils.ExclusiveList(key=utils.methodcaller('_constraintsig'))
         self.energy_model = None
         self.integrator = None
         self.electronic_state_index = electronic_state_index
@@ -1024,7 +1019,6 @@ def __init__(self, atomcontainer,
         self._properties = MolecularProperties(self)
         self.ff = utils.DotDict()
 
-    # TODO: underscores or not? Buckyball needs a global rule
     def newbond(self, a1, a2, order):
         """ Create a new bond
 
@@ -1036,7 +1030,6 @@ def newbond(self, a1, a2, order):
         Returns:
             moldesign.Bond
         """
-        # TODO: this should signal to the energy model that the bond structure has changed
         assert a1.molecule == a2.molecule == self
         return a1.bond_to(a2, order)
 
diff --git a/moldesign/utils/utils.py b/moldesign/utils/utils.py
index 6394ca6..909e505 100644
--- a/moldesign/utils/utils.py
+++ b/moldesign/utils/utils.py
@@ -54,6 +54,53 @@ def printflush(s, newline=True):
     sys.stdout.flush()
 
 
+class methodcaller:
+    """The pickleable implementation of the standard library operator.methodcaller.
+
+    This was copied without modification from:
+    https://github.com/python/cpython/blob/065990fa5bd30fb3ca61b90adebc7d8cb3f16b5a/Lib/operator.py
+
+    The c-extension version is not pickleable, so we keep a copy of the pure-python standard library
+    code here. See https://bugs.python.org/issue22955
+
+    Original documentation:
+    Return a callable object that calls the given method on its operand.
+    After f = methodcaller('name'), the call f(r) returns r.name().
+    After g = methodcaller('name', 'date', foo=1), the call g(r) returns
+    r.name('date', foo=1).
+    """
+    __slots__ = ('_name', '_args', '_kwargs')
+
+    def __init__(*args, **kwargs):
+        if len(args) < 2:
+            msg = "methodcaller needs at least one argument, the method name"
+            raise TypeError(msg)
+        self = args[0]
+        self._name = args[1]
+        if not isinstance(self._name, str):
+            raise TypeError('method name must be a string')
+        self._args = args[2:]
+        self._kwargs = kwargs
+
+    def __call__(self, obj):
+        return getattr(obj, self._name)(*self._args, **self._kwargs)
+
+    def __repr__(self):
+        args = [repr(self._name)]
+        args.extend(map(repr, self._args))
+        args.extend('%s=%r' % (k, v) for k, v in self._kwargs.items())
+        return '%s.%s(%s)' % (self.__class__.__module__,
+                              self.__class__.__name__,
+                              ', '.join(args))
+
+    def __reduce__(self):
+        if not self._kwargs:
+            return self.__class__, (self._name,) + self._args
+        else:
+            from functools import partial
+            return partial(self.__class__, self._name, **self._kwargs), self._args
+
+
 class textnotify(object):
     """ Print a single, immediately flushed line to log the execution of a block.
 

From 86224e9f41f1feb5896799477e4d0cb8679e44b0 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 27 Sep 2016 15:10:18 -0700
Subject: [PATCH 58/64] Add transition dipoles, oscillator strengths, and
 associated example

---
 ...Example 2. Running Quantum Chemistry.ipynb | 416 ------------------
 ...Example 2. UV-vis absorption spectra.ipynb | 252 +++++++++++
 moldesign/models/models.py                    |   7 +
 moldesign/models/pyscf.py                     |  70 ++-
 moldesign/molecules/trajectory.py             |   2 +-
 moldesign/orbitals/gaussians.py               |   3 +
 moldesign/parameters.py                       |  10 +-
 moldesign/units/constants.py                  |   1 +
 8 files changed, 339 insertions(+), 422 deletions(-)
 delete mode 100644 moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb
 create mode 100644 moldesign/_notebooks/Example 2. UV-vis absorption spectra.ipynb

diff --git a/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb b/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb
deleted file mode 100644
index 2e02282..0000000
--- a/moldesign/_notebooks/Example 2. Running Quantum Chemistry.ipynb	
+++ /dev/null
@@ -1,416 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "\n",
-    "About      \n",
-    "Forum      \n",
-    "Issues      \n",
-    "Tutorials      \n",
-    "Documentation\n",
-    "\n",
-    "![Molecular Design Toolkit](img/Top.png)\n",
-    "
    \n",
-    "
    Example 2: Calculating a torsional barrier 
     
    \n",
-    "\n",
-    "---\n",
-    "\n",
-    "This notebook shows how to use constrained minimizations to calculate barriers to torsional rotation.\n",
-    "\n",
-    " - _Author_: [Aaron Virshup](https://github.com/avirshup), Autodesk Research
    \n",
-    " - _Created on_: July 1, 2016\n",
-    " - _Tags_: RHF, quantum chemistry, PES, scan\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": true
-   },
-   "outputs": [],
-   "source": [
-    "%matplotlib inline\n",
-    "import numpy as np\n",
-    "from matplotlib.pylab import *\n",
-    "\n",
-    "try: import seaborn  #optional, makes plots look nicer\n",
-    "except ImportError: pass\n",
-    "\n",
-    "import moldesign as mdt\n",
-    "from moldesign import units as u"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "
    Contents
    \n",
-    "\n",
-    "---\n",
-    "\n"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## I. Build butadiene\n",
-    "This example deals with butadiene, a slightly larger molecule. Here, we'll scan its potential energy surface over its central dihedral angle.\n",
-    "\n",
-    "### A. Build the molecule and calculate its energy\n",
-    "The following code cell uses a SMILES string to create the molecule."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_smiles('C=CC=C')"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### B. Break symmetry\n",
-    "\n",
-    "Note that there's a fair amount of symmetry in this molecule, which can prevent the optimizer from finding the correct minimum. It's often necessary to introduce a little geometric noise into the geometry before minimizing. In the case, I recommend adjusting the dihedral angles around the two double bonds."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mdt.widgets.GeometryBuilder(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol.set_energy_model(mdt.models.RHF, basis='sto-3g')\n",
-    "min_traj = mol.minimize(nsteps=100)\n",
-    "min_traj.draw_orbitals()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "selector = mdt.widgets.BondSelector(mol)\n",
-    "selector"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "We've stored this bond to use in the next step - it can be programatically accessed using `selector.selected_bonds`:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "bond = selector.selected_bonds[0]"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "# II. Rigid torsion scan\n",
-    "\n",
-    "First, we'll rotate the molecule around the selected bond WITHOUT allowing the molecule to relax. This will produce an upper limit on the size of the torsional barrier."
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### A. Create a dihedral object\n",
-    "\n",
-    "To make this easier, we'll create a `DihedralMonitor` object to keep track of this dihedral angle."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "dihedral = mdt.DihedralMonitor(selector.selected_bonds[0])\n",
-    "print 'Dihedral:', dihedral.value"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### B. Scan over the dihedral angle\n",
-    "\n",
-    "Next, we'll rotate the dihedral from 0 to 180º, calculating the potential energy as we do:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "rigid = mdt.Trajectory(mol)\n",
-    "\n",
-    "angles = np.linspace(0, 180, 8)*u.degrees\n",
-    "for angle in angles:\n",
-    "    dihedral.value = angle\n",
-    "    mol.calculate()\n",
-    "    rigid.new_frame(annotation='dihedral:%s' % angle) "
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "rigid.draw_orbitals()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Here's the potential energy as a function of the twist angle. Note that the molecule is symmetric around 180º."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "plot(angles, rigid.potential_energy)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "collapsed": false
-   },
-   "source": [
-    "# III. Relaxed scan\n",
-    "\n",
-    "The previous calculation didn't allow the molecule to relax during the calculation. Here, we'll repeat the process, but doing a _constrained minimization_ at every step - we'll allow all degrees of freedom *except the dihedral angle* to relax.\n",
-    "\n",
-    "This will take a lot longer than before. We also need to break symmetry; and so add a small amount of gaussian noise before each minimization."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mdt.widgets.GeometryBuilder(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mol.positions = rigid.positions[0]\n",
-    "mol.clear_constraints()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": false
-   },
-   "outputs": [],
-   "source": [
-    "relax = mdt.Trajectory(mol)\n",
-    "constraint = dihedral.constrain()\n",
-    "\n",
-    "angles = np.linspace(0, 180, 6)*u.degrees\n",
-    "for angle in angles:\n",
-    "    dihedral.value = angle\n",
-    "    constraint.value = angle\n",
-    "    mol.minimize()\n",
-    "    \n",
-    "    relax.new_frame(annotation='dihedral:%s' % angle) "
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "relax.draw_orbitals()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "plot(np.linspace(0, 180, 6), relax.potential_energy, label='relax')\n",
-    "plot(np.linspace(0, 180, 8), rigid.potential_energy, label='rigid')\n",
-    "legend()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## III. Advanced topics"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### A. Symmetry\n",
-    "You can use buckyball's symmetrization tools to build symmetric molecules, which can often lead to huge improvements in computational efficiency.\n",
-    "\n",
-    "First, let's look at the simplest possible organic molecule, methane. Its simplicity actually leads to some very complex symmetry."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "methane = mdt.from_name('methane')\n",
-    "mdt.widgets.Symmetrizer(methane)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "The list of items on the right is the list of individual symmetry elements - for methane, there are a lot. Click on one to see it illustrated in 3D. Larger molecules will generally have far less symmetry.\n",
-    "\n",
-    "Let's take a look at ethane. We'll add some noise to the molecule's coordinates to destroy exact symmetry."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "ethane = mdt.from_smiles('CC')\n",
-    "for atom in ethane.atoms: atom.position += 0.1 * u.angstrom * np.random.random(3)\n",
-    "mdt.widgets.Symmetrizer(ethane)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "You can use the \"symmetrize\" button to impose individual symmetry elements exactly."
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### B. Examining the wavefunction\n",
-    "You can dive deeply into the quantum wavefunction results by examining the `h2.electronic_state` object. For instance, we can verify that the MO basis diagonalizes the Fock matrix:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "fock_ao = h2.wfn.fock_ao\n",
-    "mos_in_ao = h2.wfn.molecular_orbitals\n",
-    "\n",
-    "matshow( h2.wfn.orbitals.canonical.fock )\n",
-    "title('Fock matrix in canonical MO basis'); cb = colorbar()\n",
-    "cb.set_label('energy / eV')\n",
-    "\n",
-    "matshow( h2.wfn.orbitals.atomic.fock )\n",
-    "title('Fock matrix in atomic orbital basis'); cb = colorbar()\n",
-    "cb.set_label('energy / eV')"
-   ]
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.12"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
\ No newline at end of file
diff --git a/moldesign/_notebooks/Example 2. UV-vis absorption spectra.ipynb b/moldesign/_notebooks/Example 2. UV-vis absorption spectra.ipynb
new file mode 100644
index 0000000..35d4708
--- /dev/null
+++ b/moldesign/_notebooks/Example 2. UV-vis absorption spectra.ipynb	
@@ -0,0 +1,252 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "\n",
+    "About      \n",
+    "Forum      \n",
+    "Issues      \n",
+    "Tutorials      \n",
+    "Documentation\n",
+    "\n",
+    "![Molecular Design Toolkit](img/Top.png)\n",
+    "
    \n",
+    "
    Example 2: Using MD sampling to calculate UV-Vis spectra
     
    \n",
+    "\n",
+    "---\n",
+    "\n",
+    "This notebook uses basic quantum chemical calculations to calculate the absorption spectra of a small molecule.\n",
+    "\n",
+    " - _Author_: [Aaron Virshup](https://github.com/avirshup), Autodesk Research
    \n",
+    " - _Created on_: September 23, 2016\n",
+    " - _Tags_: excited states, CASSCF, absorption, sampling\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "%matplotlib inline\n",
+    "import numpy as np\n",
+    "from matplotlib.pylab import *\n",
+    "\n",
+    "try: import seaborn  #optional, makes plots look nicer\n",
+    "except ImportError: pass\n",
+    "\n",
+    "import moldesign as mdt\n",
+    "from moldesign import units as u"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Contents\n",
+    "=======\n",
+    "---\n",
+    "   - [Single point](#Single-point)\n",
+    "   - [Sampling](#Sampling)\n",
+    "   - [Post-processing](#Post-processing)\n",
+    "   - [Create spectrum](#Create-spectrum)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Single point\n",
+    "\n",
+    "Let's start with calculating the vertical excitation energy and oscillator strengths at the ground state minimum (aka Franck-Condon) geometry.\n",
+    "\n",
+    "Note that the active space and number of included states here is system-specific."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "qmmol = mdt.from_name('benzene')\n",
+    "qmmol.set_energy_model(mdt.models.CASSCF, active_electrons=6, active_orbitals=6, state_average=6, basis='sto-3g')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "properties = qmmol.calculate()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "This cell print a summary of the possible transitions. \n",
+    "\n",
+    "Note: you can convert excitation energies directly to nanometers using [Pint](https://pint.readthedocs.io) by calling `energy.to('nm', 'spectroscopy')`."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "for fstate in xrange(1, len(qmmol.properties.state_energies)):\n",
+    "    excitation_energy = properties.state_energies[fstate] - properties.state_energies[0]\n",
+    "    \n",
+    "    print '--- Transition from S0 to S%d ---' % fstate    \n",
+    "    print 'Excitation wavelength: %s' % excitation_energy.to('nm', 'spectroscopy')\n",
+    "    print 'Oscillator strength: %s' % qmmol.properties.oscillator_strengths[0,fstate]"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Sampling\n",
+    "\n",
+    "Of course, molecular spectra aren't just a set of discrete lines - they're broadened by several mechanisms. We'll treat vibrations here by sampling the molecule's motion on the ground state at 300 Kelvin.\n",
+    "\n",
+    "To do this, we'll sample its geometries as it moves on the ground state by:\n",
+    " 1. Create a copy of the molecule\n",
+    " 2. Assign a forcefield (GAFF2/AM1-BCC)\n",
+    " 3. Run dynamics for 5 ps, taking a snapshot every 250 fs, for a total of 20 separate geometries."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "mdmol = mdt.Molecule(qmmol)\n",
+    "mdmol.set_energy_model(mdt.models.GAFF)\n",
+    "mdmol.minimize()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "mdmol.set_integrator(mdt.integrators.OpenMMLangevin, frame_interval=250*u.fs,\n",
+    "                     timestep=0.5*u.fs, constrain_hbonds=False, remove_rotation=True,\n",
+    "                     remove_translation=True, constrain_water=False)\n",
+    "mdtraj = mdmol.run(5.0 * u.ps)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Post-processing\n",
+    "\n",
+    "Next, we calculate the spectrum at each sampled geometry."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "post_traj = mdt.Trajectory(qmmol)\n",
+    "for frame in mdtraj:\n",
+    "    qmmol.positions = frame.positions\n",
+    "    qmmol.calculate()\n",
+    "    post_traj.new_frame()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "This cell plots the results - wavelength vs. oscillator strength at each geometry for each transition:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "wavelengths_to_state = []\n",
+    "oscillators_to_state = []\n",
+    "for i in xrange(1, len(qmmol.properties.state_energies)):\n",
+    "    wavelengths_to_state.append( (post_traj.state_energies[:,i] - post_traj.potential_energy).to('nm', 'spectroscopy'))\n",
+    "    oscillators_to_state.append([o[0,i] for o in post_traj.oscillator_strengths])\n",
+    "\n",
+    "    \n",
+    "for istate, (w,o) in enumerate(zip(wavelengths_to_state, oscillators_to_state)):\n",
+    "    plot(w,o, label='S0 -> S%d'%(istate+1),\n",
+    "         marker='o', linestyle='none')\n",
+    "xlabel('wavelength / nm'); ylabel('oscillator strength'); legend()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Create spectrum\n",
+    "\n",
+    "We're finally ready to calculate a spectrum - we'll create a histogram of all calculated transition wavelengths over all states, weighted by the oscillator strengths."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from itertools import chain\n",
+    "all_wavelengths = u.array(list(chain(*wavelengths_to_state)))\n",
+    "all_oscs = u.array(list(chain(*oscillators_to_state)))\n",
+    "hist(all_wavelengths, weights=all_oscs, bins=50)\n",
+    "xlabel('wavelength / nm')"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.12"
+  },
+  "nav_menu": {
+   "height": "95px",
+   "width": "327px"
+  },
+  "toc": {
+   "navigate_menu": true,
+   "number_sections": true,
+   "sideBar": true,
+   "threshold": 6,
+   "toc_cell": false,
+   "toc_section_display": "block",
+   "toc_window_display": false
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign/models/models.py b/moldesign/models/models.py
index 12c9b74..23ab114 100644
--- a/moldesign/models/models.py
+++ b/moldesign/models/models.py
@@ -72,3 +72,10 @@ class MP2(PySCFPotential):
     def __init__(self, *args, **kwargs):
         kwargs['theory'] = 'mp2'
         super(MP2, self).__init__(*args, **kwargs)
+
+@exports
+class CASSCF(PySCFPotential):
+    @utils.doc_inherit
+    def __init__(self, *args, **kwargs):
+        kwargs['theory'] = 'casscf'
+        super(CASSCF, self).__init__(*args, **kwargs)
\ No newline at end of file
diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index 6ea5ca9..47a84f3 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -12,9 +12,10 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 from __future__ import absolute_import  # prevent clashes between this and the "pyscf" package
-
 from cStringIO import StringIO
 
+import numpy as np
+
 import moldesign as mdt
 from moldesign import units as u
 from moldesign import compute, orbitals
@@ -203,6 +204,22 @@ def _get_properties(self, ref, kernel, grad):
             result['potential_energy'] = result['state_energies'][self.mol.electronic_state_index]
             # TODO: add 'reference wavefunction' to result
             ao_obj = ref
+            dips, tdips = _get_multiconf_dipoles(self.pyscfmol, casobj, len(casobj.ci))
+            result['state_dipole_moments'] = dips
+            result['transition_dipole_moments'] = tdips
+            result['dipole_moment'] = dips[0]
+
+            # TODO: this is general, put it somewhere else
+            oscs = {}
+            nstates = len(result['state_energies'])
+            for i in xrange(nstates):
+                for j in xrange(i+1, nstates):
+                    excitation_energy = result['state_energies'][j]-result['state_energies'][i]
+                    tdip = result['transition_dipole_moments'][i, j].norm()
+                    oscs[i, j] = (2.0*tdip ** 2*u.m_e*excitation_energy/
+                                  (3.0*u.q_e ** 2*u.hbar ** 2)).to(u.ureg.dimensionless).magnitude
+                    oscs[j, i] = -oscs[i, j]
+            result['oscillator_strengths'] = oscs
         else:
             ao_obj = orb_calc
 
@@ -213,6 +230,9 @@ def _get_properties(self, ref, kernel, grad):
             result['mulliken'] = DotDict({a: p for a, p in zip(self.mol.atoms, atom_pop)})
             result['mulliken'].type = 'atomic'
 
+        if hasattr(orb_calc, 'dip_moment'):
+            result['dipole_moment'] = orb_calc.dip_moment() * u.debye
+
         # Build the electronic state object
         basis = orbitals.basis.BasisSet(self.mol,
                                         orbitals=self._get_ao_basis_functions(),
@@ -352,7 +372,6 @@ def theoryname(self):
 
         return '%s/%s' % (th, p.basis)
 
-
     def _parse_fci_vector(self, ci_vecmat):
         """ Translate the PySCF FCI matrix into a dictionary of configurations and weights
 
@@ -462,3 +481,50 @@ def _get_scf_matrices(self, mf, ao_mats):
         scf_matrices.update(ao_mats)
         return scf_matrices
 
+
+def _get_multiconf_dipoles(basis, mcstate, nstates):
+    """ Compute dipoles and transition dipoles. Adapted from PySCF examples
+
+    Note:
+        Dipole moments are computed using the center of the nuclear charge as the origin. Dipole
+        moments will need to be annotated or translated appropriately for charges systems.
+
+    Args:
+        basis ():
+        mcstate ():
+        nstates ():
+
+    Returns:
+        List[u.Vector[dipole]]: Dipole moments for each state
+        Mapping[Tuple[int, int], u.Vector[dipole]]: mapping from pairs of state ids to transition
+           dipole moments
+
+    References:
+        https://github.com/sunqm/pyscf/blob/e4d824853c49b7c19eb35cd6f9fe6ea675de932d/examples/1-advanced/030-transition_dipole.py
+    """
+    nuc_charges = [basis.atom_charge(i) for i in xrange(basis.natm)]
+    nuc_coords = [basis.atom_coord(i) for i in xrange(basis.natm)]
+    nuc_charge_center = np.einsum('z,zx->x', nuc_charges, nuc_coords)/sum(nuc_charges)
+    basis.set_common_orig_(nuc_charge_center)
+    nuc_dip = np.einsum('i,ix->x', nuc_charges, nuc_coords-nuc_charge_center) * u.a0 * u.q_e
+
+    dip_ints = basis.intor('cint1e_r_sph', comp=3)
+    orbcas = mcstate.mo_coeff[:, mcstate.ncore:mcstate.ncore+mcstate.ncas]
+
+    dipoles, transitions = [], {}
+    for istate in xrange(nstates):
+        for fstate in xrange(istate, nstates):
+            t_dm1 = mcstate.fcisolver.trans_rdm1(mcstate.ci[istate], mcstate.ci[fstate],
+                                                 mcstate.ncas, mcstate.nelecas)
+            t_dm1_ao = reduce(np.dot, (orbcas, t_dm1, orbcas.T))
+            moment = np.einsum('xij,ji->x', dip_ints, t_dm1_ao) * u.a0 * u.q_e
+
+            if istate == fstate:
+                dipoles.append(moment)
+            else:
+                transitions[istate, fstate] = transitions[fstate, istate] = moment
+
+    for idip, d in enumerate(dipoles):
+        dipoles[idip] = nuc_dip - d
+
+    return dipoles, transitions
diff --git a/moldesign/molecules/trajectory.py b/moldesign/molecules/trajectory.py
index 9264c9d..9143264 100644
--- a/moldesign/molecules/trajectory.py
+++ b/moldesign/molecules/trajectory.py
@@ -283,7 +283,7 @@ def __getattr__(self, item):
         if item in self._property_keys:  # return a list of properties for each frame
             return self.slice_frames(item)
         else:
-            raise AttributeError
+            raise AttributeError('Frame %s has no attribute %s' % (self, item))
 
     def rmsd(self, atoms=None, reference=None):
         r""" Calculate root-mean-square displacement for each frame in the trajectory.
diff --git a/moldesign/orbitals/gaussians.py b/moldesign/orbitals/gaussians.py
index 893db5e..7e25c39 100644
--- a/moldesign/orbitals/gaussians.py
+++ b/moldesign/orbitals/gaussians.py
@@ -11,12 +11,15 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
+"""Note: this code is currently unused and untested and will be refactored soon"""
 import numpy as np
 
 from .orbitals import Orbital, SHELLS, SPHERICALNAMES
 
 
 class AbstractFunction(object):
+    """ Abstract base class for basis functions
+    """
     def normalize(self):
         """ Give this function unit norm by adjusting its coefficient
         """
diff --git a/moldesign/parameters.py b/moldesign/parameters.py
index 25ec4ed..eef0aac 100644
--- a/moldesign/parameters.py
+++ b/moldesign/parameters.py
@@ -34,7 +34,11 @@ def __init__(self, parameter, operator, checkval):
         self.checkval = checkval
 
     def __call__(self, paramset):
-        """Returns:
+        """
+        Args:
+            paramset (dict):
+
+        Returns:
             bool: True if the parameter is releveant, false otherwise
         """
         #TODO: anything relevant to an irrelevant parameter is also irrelevant
@@ -145,9 +149,9 @@ def named_dict(l):
     Parameter('functional', 'DFT Functional', default='b3lyp',
               choices=FUNCTIONALS,  # TODO: allow separate x and c functionals
               relevance=WhenParam('theory', isin, 'dft rks ks uks'.split())),
-    Parameter('active_electrons', 'Active electrons', type=int,
+    Parameter('active_electrons', 'Active electrons', type=int, default=2,
               relevance=WhenParam('theory', isin, ['casscf', 'mcscf', 'casci'])),
-    Parameter('active_orbitals', 'Active orbitals', type=int,
+    Parameter('active_orbitals', 'Active orbitals', type=int, default=2,
               relevance=WhenParam('theory', isin, ['casscf', 'mcscf', 'casci'])),
     Parameter('state_average', 'States to average for SCF', type=int, default=1,
               relevance=WhenParam('theory', isin, ['casscf', 'mcscf'])),
diff --git a/moldesign/units/constants.py b/moldesign/units/constants.py
index e146228..59c8b0c 100644
--- a/moldesign/units/constants.py
+++ b/moldesign/units/constants.py
@@ -48,6 +48,7 @@
 nm = ureg.nanometers
 ang = angstrom = ureg.ang
 molar = ureg.mole / ureg.liter
+debye = ureg.debye
 
 # sets default unit systems
 def_length = angstrom

From 74ef11e070d87eb622a31f15d8af8eec56564097 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 27 Sep 2016 16:35:51 -0700
Subject: [PATCH 59/64] Verify and clean up examples for 0.7.3 release

---
 .../Example 3. Simulate HIV Protease.ipynb    | 537 ------------------
 .../Example 1. Build and simulate DNA.ipynb   |  80 +--
 ...Example 2. UV-vis absorption spectra.ipynb |   3 +-
 ...le 3. Simulating a crystal structure.ipynb |  89 +--
 .... HIV Protease bound to an inhibitor.ipynb |  90 ++-
 .../Example 5. Enthalpic barriers.ipynb       | 193 ++++---
 moldesign/_notebooks/Getting Started.ipynb    |  23 +-
 .../Tutorial 1. Making a molecule.ipynb       |  56 +-
 .../Tutorial 2. Biochemical basics.ipynb      |  93 +--
 .../Tutorial 3. Quantum Chemistry.ipynb       | 378 ++++++++++++
 .../_notebooks/nbscripts/gen_example_md.py    |  11 +
 .../_notebooks/nbscripts/strip_nb_output.py   |   2 +
 12 files changed, 653 insertions(+), 902 deletions(-)
 delete mode 100644 moldesign/_notebooks/.building/Example 3. Simulate HIV Protease.ipynb
 create mode 100644 moldesign/_notebooks/Tutorial 3. Quantum Chemistry.ipynb
 create mode 100755 moldesign/_notebooks/nbscripts/gen_example_md.py

diff --git a/moldesign/_notebooks/.building/Example 3. Simulate HIV Protease.ipynb b/moldesign/_notebooks/.building/Example 3. Simulate HIV Protease.ipynb
deleted file mode 100644
index efe8801..0000000
--- a/moldesign/_notebooks/.building/Example 3. Simulate HIV Protease.ipynb	
+++ /dev/null
@@ -1,537 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "\n",
-    "About      Forum      Issues      Tutorials      Documentation\n",
-    "\n",
-    "![Molecular Design Toolkit](img/Top.png)\n",
-    "
    \n",
-    "\n",
-    "
    Example 3: Simulating HIV Protease 
     
    \n",
-    "\n",
-    "This notebook prepares a co-crystallized protein / small molecule ligand structure from [the PDB database](http://www.rcsb.org/pdb/home/home.do) and prepares it for molecular dynamics simulation. \n",
-    "\n",
-    "---"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "import moldesign as mdt\n",
-    "import moldesign.units as u"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "\n",
-    "## I. The crystal structure\n",
-    "\n",
-    "First, we'll download and investigate the [3AID crystal structure](http://www.rcsb.org/pdb/explore.do?structureId=3aid).\n",
-    "\n",
-    "### A. Download and visualize"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.read('../data/3AID.pdb')\n",
-    "mol"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### B. Try assigning a forcefield"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "This structure is not ready for MD - this command will raise a `ParameterizationError` Exception. After running this calculation, click on the **Errors/Warnings** tab to see why."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "newmol = mdt.assign_forcefield(mol)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "You should see 3 errors: \n",
-    " * The residue name `ARQ` not recognized\n",
-    " * Atom `HD1` in residue `HIS69`, chain `A` was not recognized\n",
-    " * Atom `HD1` in residue `HIS69`, chain `B` was not recognized\n",
-    " \n",
-    "(There's also a warning about bond distances, but these can be generally be fixed with an energy minimization before running dynamics)\n",
-    "\n",
-    "We'll deal with the histidine residues first."
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## II. Prepping the protein\n",
-    "\n",
-    "### A. Assign histidine's protonation\n",
-    "Histidine is notoriously tricky, because it exists in no less than three different protonation states at biological pH (7.4) - the \"delta-protonated\" form, referred to with residue name `HID`; the \"epsilon-protonated\" form aka `HIE`; and the doubly-protonated form `HIP`, which has a +1 charge. These are drawn below."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "hid = mdt.from_smiles('O=C(O)[C@@H](N)Cc1c[nH]cn1')\n",
-    "hid.draw3d()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "hie = mdt.from_smiles('O=C(O)[C@@H](N)Cc1cnc[nH]1')\n",
-    "hie.draw3d()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Crystallographers usually can't resolve hydrogen positions, and so can't tell you which form of histidine you have. PDB files thus refer to histidine as `HIS`, which leaves the protonation state ambiguous. In general, picking the right protontation is both extremely important and extremely difficult.\n",
-    "\n",
-    "We're in luck for this simulation, however - the histidines are located on the surface of the protein, quite far from the drug binding site, and so their state is not likely to be important for a drug binding calculation. Further, the presence of the `HD1` atoms in the crystal structure indicates that we should probably go ahead and change our `HIS` residues to `HID`.\n",
-    "\n",
-    "The fix is easy - just change the name. We'll rerun the paramterization to confirm that the histidine errors disappeared (although the small molecule errors remain)."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "for residue in mol.residues:\n",
-    "    if residue.resname == 'HIS':\n",
-    "        residue.resname = 'HID'\n",
-    "        print 'I changed %s in chain %s to HID' % (residue.name, residue.chain.name)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "md_ready_molecule = mdt.assign_forcefield(mol)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### B. Remove the ligand\n",
-    "The following cell creates a new ``Molecule`` with only the protein - no solvent or bound ligand."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "receptor_structure = mdt.Molecule([atom for atom in mol.atoms if atom.residue.type == 'protein'])\n",
-    "receptor = mdt.assign_forcefield(receptor_structure)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### C. Prep for dynamics"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "receptor.set_energy_model(mdt.models.OpenMMPotential, implicit_solvent='obc', cutoff=8.0*u.angstrom)\n",
-    "receptor.set_integrator(mdt.integrators.OpenMMLangevin, timestep=2.0*u.fs)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "receptor.configure_methods()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### D. Equilibrate the protein\n",
-    "The next series of cells first minimize the crystal structure to remove clashes, then heats the system to 300K."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mintraj = receptor.minimize()\n",
-    "mintraj.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": true
-   },
-   "outputs": [],
-   "source": [
-    "# Restrain the peptide backbone:\n",
-    "for residue in receptor.residues:\n",
-    "    for atom in residue.backbone:\n",
-    "        receptor.constrain_atom(atom)\n",
-    "print 'Constrained %d atoms' % len(receptor.constraints)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": false
-   },
-   "outputs": [],
-   "source": [
-    "warmup = receptor.run(20.0*u.ps)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "receptor.clear_constraints()\n",
-    "receptor.integrator.params.frame_interval=0.1*u.ps\n",
-    "equil = receptor.run(5.0*u.ps)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "fulltraj = mintraj + warmup + equil\n",
-    "fulltraj.draw()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## III. Parameterizing a small molecule\n",
-    "We'll use the GAFF (generalized Amber force field) to create force field parameters for the small ligand.\n",
-    "\n",
-    "### A. Isolate the small molecule\n",
-    "Click on the ligand to select it, then we'll use that selection to create a new molecule."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "sel = mdt.widgets.ResidueSelector(mol)\n",
-    "sel"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "drugres = mdt.Molecule(sel.selected_residues[0])\n",
-    "drugres.draw2d()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### B. Assign bond orders and hydrogens\n",
-    "The crystal structure doesn't provide indicate bond orders or hydrogens, but we can add those:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "drugmol = mdt.add_hydrogen(mdt.guess_bond_orders((drugres)))\n",
-    "drugmol.draw2d()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "drugmol.draw()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### C. Assign partial charges and a GAFF forcefield"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "To assign force field parameters to this molecule, each atom will need 1) a GAFF atom type, and 2) a partial charge.\n",
-    "\n",
-    "For the charges, we'll use the fast (but not particularly accurate) AM1-BCC method to compute partial charges for the atoms."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "assert drugmol.charge == +1"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "result = drugmol.get_gaff_parameters(charge='am1-bcc', )"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "print drugmol.write(format='pdb')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mol = bb.from_smiles('C1=CCNOC1')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "#include commands as file ... stdout, stderr in main display"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "reload(bb.interfaces.ambertools)\n",
-    "bb.interfaces.ambertools.am1_bcc_charges(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_name('bipyridine')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol.draw(height=300, width=300, show_2dhydrogens=True)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mdt.widgets.Symmetrizer(mdt.from_smiles('CC'))"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.12"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
\ No newline at end of file
diff --git a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb
index 2ecfa0a..3625038 100644
--- a/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
+++ b/moldesign/_notebooks/Example 1. Build and simulate DNA.ipynb	
@@ -24,9 +24,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "%matplotlib inline\n",
@@ -64,10 +62,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "dna_structure = mdt.build_dna_helix('ACTGACTG', helix_type='b')\n",
@@ -77,9 +72,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "dna_structure"
@@ -98,9 +91,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mol = mdt.assign_forcefield(dna_structure)"
@@ -119,10 +110,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "rs = mdt.widgets.ResidueSelector(mol)\n",
@@ -132,9 +120,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "if len(rs.selected_atoms) == 0:\n",
@@ -146,9 +132,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "for residue in rs.selected_residues:\n",
@@ -176,9 +160,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mol.set_energy_model(mdt.models.OpenMMPotential,\n",
@@ -201,9 +183,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mol.configure_methods()"
@@ -221,10 +201,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "trajectory = mol.minimize(nsteps=200)\n",
@@ -234,16 +211,13 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "plot(trajectory.potential_energy)\n",
     "\n",
     "xlabel('steps');ylabel('energy / %s' % trajectory.unit_system.energy)\n",
-    "title('Energy relaxation')\n",
-    "grid()"
+    "title('Energy relaxation'); grid('on')"
    ]
   },
   {
@@ -257,10 +231,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "traj = mol.run(run_for=25.0*u.ps)\n",
@@ -278,30 +249,25 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "plot(traj.time, traj.kinetic_energy, label='kinetic energy')\n",
     "plot(traj.time, traj.potential_energy - traj.potential_energy[0], label='potential_energy')\n",
     "xlabel('time / {time.units}'.format(time=traj.time))\n",
     "ylabel('energy / {energy.units}'.format(energy=traj.kinetic_energy))\n",
-    "title('Energy vs. time')\n",
-    "legend(loc='center right')"
+    "title('Energy vs. time'); legend(); grid('on')"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "# Using the trajectory's 'plot' method will autogenerate axes labels with the appropriate units\n",
     "traj.plot('time','kinetic_temperature')\n",
-    "title('Temperature')"
+    "title('Temperature'); grid('on')"
    ]
   },
   {
@@ -315,16 +281,16 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "from ipywidgets import interact_manual\n",
     "from IPython.display import display\n",
     "\n",
     "rs = mdt.widgets.ResidueSelector(mol)\n",
-    "def plot_rmsd(): plot(traj.time, traj.rmsd(rs.selected_atoms))\n",
+    "def plot_rmsd(): \n",
+    "    plot(traj.time, traj.rmsd(rs.selected_atoms))\n",
+    "    xlabel('time / fs'); ylabel(u'RMSD / Å')\n",
     "interact_manual(plot_rmsd)\n",
     "rs"
    ]
@@ -332,9 +298,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": []
   }
diff --git a/moldesign/_notebooks/Example 2. UV-vis absorption spectra.ipynb b/moldesign/_notebooks/Example 2. UV-vis absorption spectra.ipynb
index 35d4708..67ac5e6 100644
--- a/moldesign/_notebooks/Example 2. UV-vis absorption spectra.ipynb	
+++ b/moldesign/_notebooks/Example 2. UV-vis absorption spectra.ipynb	
@@ -72,7 +72,8 @@
    "outputs": [],
    "source": [
     "qmmol = mdt.from_name('benzene')\n",
-    "qmmol.set_energy_model(mdt.models.CASSCF, active_electrons=6, active_orbitals=6, state_average=6, basis='sto-3g')"
+    "qmmol.set_energy_model(mdt.models.CASSCF, active_electrons=6,\n",
+    "                       active_orbitals=6, state_average=6, basis='sto-3g')"
    ]
   },
   {
diff --git a/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb b/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb
index 58dece5..4bfd966 100644
--- a/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb	
+++ b/moldesign/_notebooks/Example 3. Simulating a crystal structure.ipynb	
@@ -27,9 +27,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "%matplotlib inline\n",
@@ -68,10 +66,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "xtal = mdt.from_pdb('1kbu')\n",
@@ -90,9 +85,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "assembly = mdt.build_assembly(xtal,'1')\n",
@@ -109,9 +102,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "assembly"
@@ -141,9 +132,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "query = {'residue.type':'dna'}\n",
@@ -155,9 +144,7 @@
   },
   {
    "cell_type": "markdown",
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "source": [
     "## D. Prep for simulation\n",
     "Next, we'll assign a forcefield and energy model, then minimize the structure."
@@ -166,9 +153,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "dna = mdt.assign_forcefield(dna_only)"
@@ -177,9 +162,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "dna.set_energy_model(mdt.models.OpenMMPotential, implicit_solvent='obc')\n",
@@ -189,9 +172,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "minimization = dna.minimize()"
@@ -200,9 +181,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "minimization.draw()"
@@ -219,9 +198,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "# Freeze the backbone:\n",
@@ -233,9 +210,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "dna.set_integrator(mdt.integrators.OpenMMLangevin,\n",
@@ -255,9 +230,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "equil1 = dna.run(20.0*u.ps)"
@@ -266,9 +239,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "equil1.draw()"
@@ -284,9 +255,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "dna.clear_constraints()\n",
@@ -296,9 +265,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "equil = equil1 + equil2\n",
@@ -308,9 +275,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "plot(equil2.time, equil2.rmsd())\n",
@@ -338,9 +303,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "trajectory = dna.run(40.0*u.ps)"
@@ -349,9 +312,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "trajectory.draw()"
@@ -370,9 +331,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "trajectory.write('holliday_traj.P.gz')"
@@ -388,9 +347,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "traj = mdt.read('holliday_traj.P.gz')"
@@ -399,9 +356,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "traj.draw()"
diff --git a/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb b/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb
index 608ece8..9e9c13d 100644
--- a/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb	
+++ b/moldesign/_notebooks/Example 4. HIV Protease bound to an inhibitor.ipynb	
@@ -21,9 +21,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "import moldesign as mdt\n",
@@ -68,9 +66,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "protease = mdt.from_pdb('3AID')\n",
@@ -80,9 +76,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "protease.draw()"
@@ -105,9 +99,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "newmol = mdt.assign_forcefield(protease)"
@@ -141,9 +133,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "sel = mdt.widgets.ResidueSelector(protease)\n",
@@ -153,9 +143,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "drugres = mdt.Molecule(sel.selected_residues[0])\n",
@@ -173,9 +161,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "drugmol = mdt.add_missing_data(drugres)\n",
@@ -185,9 +171,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "drugmol.draw2d(width=700, show_hydrogens=True)"
@@ -207,9 +191,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "drug_parameters = mdt.parameterize(drugmol, charges='gasteiger')"
@@ -231,9 +213,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "dehydrated = mdt.Molecule([atom for atom in protease.atoms if atom.residue.type != 'water'])"
@@ -252,9 +232,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mdt.guess_histidine_states(dehydrated)"
@@ -275,9 +253,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "sim_mol = mdt.assign_forcefield(dehydrated, parameters=drug_parameters)"
@@ -295,9 +271,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "sim_mol.set_energy_model(mdt.models.OpenMMPotential, implicit_solvent='obc', cutoff=8.0*u.angstrom)\n",
@@ -309,16 +283,14 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### D. Equilibrate the protein\n",
+    "### C. Equilibrate the protein\n",
     "The next series of cells first minimize the crystal structure to remove clashes, then heats the system to 300K."
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mintraj = sim_mol.minimize()\n",
@@ -328,9 +300,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "traj = sim_mol.run(20*u.ps)"
@@ -339,14 +309,19 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "viewer = traj.draw(display=True)\n",
     "viewer.autostyle()"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
@@ -366,6 +341,23 @@
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython2",
    "version": "2.7.12"
+  },
+  "nav_menu": {},
+  "toc": {
+   "navigate_menu": true,
+   "number_sections": false,
+   "sideBar": true,
+   "threshold": 6,
+   "toc_cell": true,
+   "toc_section_display": "block",
+   "toc_window_display": false
+  },
+  "toc_position": {
+   "height": "974px",
+   "left": "0px",
+   "right": "1166px",
+   "top": "106px",
+   "width": "212px"
   }
  },
  "nbformat": 4,
diff --git a/moldesign/_notebooks/Example 5. Enthalpic barriers.ipynb b/moldesign/_notebooks/Example 5. Enthalpic barriers.ipynb
index be4b237..e49a2fe 100644
--- a/moldesign/_notebooks/Example 5. Enthalpic barriers.ipynb	
+++ b/moldesign/_notebooks/Example 5. Enthalpic barriers.ipynb	
@@ -13,23 +13,21 @@
     "\n",
     "![Molecular Design Toolkit](img/Top.png)\n",
     "
    \n",
-    "
    Example 5: Calculating enthalpic barriers with constraints minimizations 
     
    \n",
+    "
    Example 5: Calculating torsional barriers with relaxation 
     
    \n",
     "\n",
     "---\n",
     "\n",
-    "Here, we calculate a torsional rotation barrier of a common amino acid.\n",
+    "This workflow calculates the enthalpic barrier of a small alkane.\n",
     "\n",
     " - _Author_: [Aaron Virshup](https://github.com/avirshup), Autodesk Research
    \n",
-    " - _Created on_: July 1, 2016\n",
-    " - _Tags_: quantum chemistry, PES, isomerization, reaction coordinate\n"
+    " - _Created on_: September 23, 2016\n",
+    " - _Tags_: reaction path, constrained minimization, torsion, enthalpic\n"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "import moldesign as mdt\n",
@@ -38,27 +36,47 @@
     "%matplotlib notebook\n",
     "from matplotlib.pyplot import *\n",
     "try: import seaborn  # optional, makes graphs look better\n",
-    "except ImportError: pass"
+    "except ImportError: pass\n",
+    "\n",
+    "u.default.energy = u.kcalpermol  # use kcal/mol for energy"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Contents\n",
+    "=======\n",
+    "---\n",
+    " - [I. Create and minimize the molecule](#I.-Create-and-minimize-the-molecule)\n",
+    " - [II. Select the torsional bond](#II.-Select-the-torsional-bond)\n",
+    " - [III. Rigid rotation scan](#III.-Rigid-rotation-scan)\n",
+    " - [IV. Relaxed rotation scan](#IV.-Relaxed-rotation-scan)\n",
+    " - [V. Plot the potential energy surfaces](#V.-Plot-the-potential-energy-surfaces)\n",
+    " - [VI. Investigate conformational changes](#VI.-Investigate-conformational-changes)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# I. Create and minimize the molecule"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
-    "mol = mdt.from_name('butane')\n",
+    "mol = mdt.from_smiles('CCCC')\n",
     "mol.draw()"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mol.set_energy_model(mdt.models.GAFF)\n",
@@ -68,31 +86,26 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
-    "minimization = mol.minimize(nsteps=40)"
+    "minimization = mol.minimize(nsteps=40)\n",
+    "minimization.draw()"
    ]
   },
   {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
+   "cell_type": "markdown",
+   "metadata": {},
    "source": [
-    "minimization.draw()"
+    "# II. Select the torsional bond\n",
+    "\n",
+    "Next, we use the `BondSelector` to pick the bond that we'll rotate around."
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "bs = mdt.widgets.BondSelector(mol)\n",
@@ -102,36 +115,50 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "twist = mdt.DihedralMonitor(bs.selected_bonds[0])\n",
     "twist"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# III. Rigid rotation scan\n",
+    "\n",
+    "First, we'll perform a simple energy scan, simply by rotating around the bond and calculating the energy at each point.\n",
+    "\n",
+    "This gives us only an _upper bound_ on the enthalpic rotation barrier. This is because we keep the molecule rigid, except for the single rotating bond."
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "angles = np.arange(-150, 210, 5) * u.degree"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "rigid = mdt.Trajectory(mol)\n",
-    "for angle in np.arange(0.0, 360, 5) * u.degree:\n",
+    "for angle in angles:\n",
     "    twist.value = angle\n",
     "    mol.calculate()\n",
-    "    rigid.new_frame(annotation='angle: %s' % twist.value.to(u.degrees))"
+    "    rigid.new_frame(annotation='angle: %s, energy: %s' % (twist.value.to(u.degrees), mol.potential_energy))"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "rigid.draw()"
@@ -140,39 +167,45 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "figure()\n",
-    "plot(twist(rigid).to(u.degrees), rigid.potential_energy)\n",
-    "xlabel(u'dihedral / º'); ylabel('energy / eV')"
+    "plot(angles, rigid.potential_energy)\n",
+    "xlabel(u'dihedral / º'); ylabel('energy / kcal/mol')\n",
+    "xticks(np.arange(-120,211,30))"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# IV. Relaxed rotation scan\n",
+    "\n",
+    "Next, we'll get the *right* barrier (up to the accuracy of the energy model).\n",
+    "\n",
+    "Here, we'll rotate around the bond, but then perform a _constrained minimization_ at each rotation point. This will allow all other degrees of freedom to relax, thus finding lower energies at each point along the path. \n",
+    "\n",
+    "_Note_: In order to break any spurious symmetries, this loop also adds a little bit of random noise to each structure before performing the minimization."
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
-    "mol.clear_constraints()\n",
-    "mol.positions = rigid.positions[0]"
+    "constraint = twist.constrain()"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
-    "constraint = twist.constrain()\n",
     "relaxed = mdt.Trajectory(mol)\n",
-    "for angle in np.arange(0, 360, 5) * u.degree:\n",
+    "for angle in angles:\n",
     "    print angle,':',\n",
     "    \n",
     "    #add random noise to break symmetry\n",
@@ -183,42 +216,56 @@
     "    constraint.value = angle\n",
     "    \n",
     "    t = mol.minimize(nsteps=100)\n",
-    "    relaxed.new_frame(annotation='angle: %s' % twist.value.to(u.degrees))"
+    "    relaxed.new_frame(annotation='angle: %s, energy: %s' % (twist.value.to(u.degrees), mol.potential_energy))"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "relaxed.draw()"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# V. Plot the potential energy surfaces\n",
+    "\n",
+    "If you plotted butane's rotation around its central bond, you'll see [three stable points](https://en.wikipedia.org/wiki/Alkane_stereochemistry#Conformation): two at about ±60º (the _gauche_ conformations), and one at 180º (the _anti_ conformation).\n",
+    "\n",
+    "You will likely see a large differences in the energetics of the relaxed and rigid scans; depending on the exact starting conformation, the rigid scan can overestimate the rotation barrier by as much as 5 kcal/mol!"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "figure()\n",
-    "x_axis = twist(rigid).to(u.degrees) \n",
-    "plot(x_axis, rigid.potential_energy, label='rigid')\n",
-    "plot(x_axis, relaxed.potential_energy, label='relaxed')\n",
-    "plot(x_axis, rigid.potential_energy - relaxed.potential_energy, label='rigid - relaxed')\n",
-    "xlabel(u'dihedral / º'); ylabel('energy / eV'); legend()"
+    "plot(angles, rigid.potential_energy, label='rigid')\n",
+    "plot(angles, relaxed.potential_energy, label='relaxed')\n",
+    "plot(angles, abs(rigid.potential_energy - relaxed.potential_energy), label='error')\n",
+    "xlabel(u'dihedral / º'); ylabel('energy / kcal/mol'); legend()\n",
+    "xticks(np.arange(-120,211,30))"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# VI. Investigate conformational changes\n",
+    "\n",
+    "This cell illustrates a simple interactive \"app\" - select the bonds you're interested in, then click the \"show_dihedral\" button to show their relaxed angles as a function of the central twist during the `relaxed` scan."
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "from ipywidgets import interact_manual\n",
@@ -228,7 +275,7 @@
     "    figure()\n",
     "    for bond in bs.selected_bonds:\n",
     "        dihemon = mdt.DihedralMonitor(bond)\n",
-    "        plot(twist(relaxed).to(u.degrees), dihemon(relaxed).to(u.degrees), label=str(bond))\n",
+    "        plot(angles, dihemon(relaxed).to(u.degrees), label=str(bond))\n",
     "    legend(); xlabel(u'central twist / º'); ylabel(u'bond twist / º')\n",
     "interact_manual(show_dihedral)\n",
     "bs"
@@ -237,9 +284,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": []
   }
diff --git a/moldesign/_notebooks/Getting Started.ipynb b/moldesign/_notebooks/Getting Started.ipynb
index 52f333a..dfa0be7 100644
--- a/moldesign/_notebooks/Getting Started.ipynb	
+++ b/moldesign/_notebooks/Getting Started.ipynb	
@@ -2,9 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "source": [
     "![Molecular Design Toolkit](img/Header.png)\n",
     "\n",
@@ -14,15 +12,18 @@
     "\n",
     "Get started with these step-by-step demonstration notebooks. Check out the accompanying [video tutorials](https://www.youtube.com/channel/UCRmzThLOYJ3Tx1e81fXRfOA).\n",
     "\n",
-    "* [Tutorial 1: Making a molecule.ipynb](Tutorial 1. Making a molecule.ipynb)\n",
-    "* [Tutorial 2: Biochemical basics](Tutorial 2. Biochemical basics.ipynb)\n",
+    "* [Tutorial 1. Making a molecule](Tutorial 1. Making a molecule.ipynb)\n",
+    "* [Tutorial 2. Biochemical basics](Tutorial 2. Biochemical basics.ipynb)\n",
+    "* [Tutorial 3. Quantum Chemistry](Tutorial 3. Quantum Chemistry.ipynb)\n",
     "\n",
     "\n",
     "# Keep going\n",
     "\n",
-    "* [Example 1. Build and simulate DNA.ipynb](Example 1. Build and simulate DNA.ipynb)\n",
-    "* [Example 2. Running Quantum Chemistry.ipynb](Example 2. Running Quantum Chemistry.ipynb)\n",
-    "* [Example 3. Simulating a crystal structure.ipynb](Example 3. Simulating a crystal structure.ipynb)\n",
+    "* [Example 1. Build and simulate DNA](Example 1. Build and simulate DNA.ipynb)\n",
+    "* [Example 2. UV-vis absorption spectra](Example 2. UV-vis absorption spectra.ipynb)\n",
+    "* [Example 3. Simulating a crystal structure](Example 3. Simulating a crystal structure.ipynb)\n",
+    "* [Example 4. HIV Protease bound to an inhibitor](Example 4. HIV Protease bound to an inhibitor.ipynb)\n",
+    "* [Example 5. Enthalpic barriers](Example 5. Enthalpic barriers.ipynb)\n",
     "\n",
     "\n",
     "# Read the docs\n",
@@ -51,9 +52,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": []
   }
@@ -67,7 +66,7 @@
   "language_info": {
    "codemirror_mode": {
     "name": "ipython",
-    "version": 2.0
+    "version": 2
    },
    "file_extension": ".py",
    "mimetype": "text/x-python",
diff --git a/moldesign/_notebooks/Tutorial 1. Making a molecule.ipynb b/moldesign/_notebooks/Tutorial 1. Making a molecule.ipynb
index 95d7fd6..24fa80b 100644
--- a/moldesign/_notebooks/Tutorial 1. Making a molecule.ipynb	
+++ b/moldesign/_notebooks/Tutorial 1. Making a molecule.ipynb	
@@ -42,9 +42,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "import moldesign as mdt\n",
@@ -63,9 +61,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mdt.configure()"
@@ -85,9 +81,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "molecule = mdt.read('data/butane.xyz')"
@@ -103,9 +97,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "molecule"
@@ -122,9 +114,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "molecule.draw()"
@@ -151,9 +141,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "molecule.set_energy_model(mdt.models.RHF, basis='sto-3g')\n",
@@ -163,9 +151,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "print properties.keys()\n",
@@ -183,9 +169,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mintraj = molecule.minimize()"
@@ -194,9 +178,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mintraj.draw_orbitals()"
@@ -212,9 +194,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "molecule.write('my_first_molecule.xyz')"
@@ -223,9 +203,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mintraj.write('my_first_minimization.P.gz')"
@@ -233,9 +211,7 @@
   },
   {
    "cell_type": "markdown",
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "source": [
     "## 7. Examine it\n",
     "There are any number of directions to go from here. For this tutorial, try click on some bonds to check the molecule's geometry."
@@ -244,9 +220,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mdt.widgets.GeometryBuilder(molecule)"
@@ -262,9 +236,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mdt.dihedral(*molecule.atoms[:4]).to(u.degrees)"
diff --git a/moldesign/_notebooks/Tutorial 2. Biochemical basics.ipynb b/moldesign/_notebooks/Tutorial 2. Biochemical basics.ipynb
index ad8d731..e2c1f15 100644
--- a/moldesign/_notebooks/Tutorial 2. Biochemical basics.ipynb	
+++ b/moldesign/_notebooks/Tutorial 2. Biochemical basics.ipynb	
@@ -19,13 +19,17 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "import moldesign as mdt\n",
-    "from moldesign import units as u"
+    "from moldesign import units as u\n",
+    "\n",
+    "%matplotlib inline\n",
+    "import numpy as np\n",
+    "from matplotlib.pylab import *\n",
+    "try: import seaborn\n",
+    "except ImportError: pass"
    ]
   },
   {
@@ -44,9 +48,7 @@
   },
   {
    "cell_type": "markdown",
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "source": [
     "# 1. Download from PDB\n",
     "In this example, we'll download `1YU8`, a structure of the Villin Headpiece."
@@ -55,9 +57,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "one_yu8 = mdt.from_pdb('1YU8')\n",
@@ -67,9 +67,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "one_yu8"
@@ -85,9 +83,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "headpiece = mdt.Molecule([res for res in one_yu8.residues if res.type == 'protein'])"
@@ -96,9 +92,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "protein = mdt.assign_forcefield(headpiece)"
@@ -114,9 +108,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "protein.set_energy_model(mdt.models.OpenMMPotential, implicit_solvent='obc')"
@@ -125,9 +117,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mintraj = protein.minimize()"
@@ -136,9 +126,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "mintraj.draw(display=False)"
@@ -154,9 +142,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "protein.set_integrator(mdt.integrators.OpenMMLangevin,\n",
@@ -168,9 +154,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "traj = protein.run(50*u.ps)"
@@ -179,9 +163,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "traj.draw()"
@@ -198,48 +180,35 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
-    "%matplotlib inline\n",
-    "from matplotlib import pyplot as plt"
+    "plot(traj.time, traj.kinetic_energy)\n",
+    "xlabel('time / %s' % u.default.time); ylabel('energy / %s' % u.default.energy)"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
-    "plt.plot(traj.time, traj.kinetic_energy)"
+    "myres = protein.chains['1'].residues['PHE45']\n",
+    "plot(traj.time, traj.dihedral(myres['CG'], myres['CB']).to(u.degrees))\n",
+    "title('dihedral angle vs time')\n",
+    "xlabel('time / %s' % u.default.time); ylabel('angle / degrees')"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
-    "myres = protein.chains['1'].residues['PHE45']\n",
-    "plt.plot(traj.time, traj.dihedral(myres['CG'], myres['CB']).to(u.degrees)); plt.title('dihedral angle vs time')\n",
-    "plt.figure()\n",
-    "plt.plot(traj.time, traj.distance(myres['CG'], myres['CB'])); plt.title('bond length vs time')"
+    "plot(traj.time, traj.distance(myres['CG'], myres['CB']))\n",
+    "plt.title('bond length vs time')\n",
+    "xlabel('time / %s' % u.default.time); ylabel('distance / %s' % u.default.length)"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {
diff --git a/moldesign/_notebooks/Tutorial 3. Quantum Chemistry.ipynb b/moldesign/_notebooks/Tutorial 3. Quantum Chemistry.ipynb
new file mode 100644
index 0000000..4893528
--- /dev/null
+++ b/moldesign/_notebooks/Tutorial 3. Quantum Chemistry.ipynb	
@@ -0,0 +1,378 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "About      Forum      Issues      Tutorials      Documentation\n",
+    "\n",
+    "![Molecular Design Toolkit](img/Top.png)\n",
+    "\n",
+    "\n",
+    "
    Tutorial 3: Intro to Quantum Chemistry 
     
    \n",
+    "---\n",
+    "\n",
+    "This tutorial shows how to select a quantum chemistry method, visualize orbitals, and analyze the electronic wavefunction."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "%matplotlib inline\n",
+    "import numpy as np\n",
+    "from matplotlib.pylab import *\n",
+    "try: import seaborn  #optional, makes plots look nicer\n",
+    "except ImportError: pass\n",
+    "\n",
+    "import moldesign as mdt\n",
+    "from moldesign import units as u"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## I. Build and minimize minimal basis set hydrogen\n",
+    "\n",
+    "### A. Build the molecule\n",
+    "This cell builds H2 by creating the two atoms, and explicitly setting their positions.\n",
+    "\n",
+    "**Try editing this cell to**:\n",
+    " * Create HeH+\n",
+    " * Create H3+\n",
+    " * Change the atoms' initial positions"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "atom1 = mdt.Atom('H')\n",
+    "atom2 = mdt.Atom('H')\n",
+    "atom1.bond_to(atom2,1)\n",
+    "atom2.x = 2.0 * u.angstrom\n",
+    "\n",
+    "h2 = mdt.Molecule([atom1,atom2], name='H2', charge=0)\n",
+    "h2.draw(height=300)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### B. Run a hartree-fock calculation\n",
+    "The next cell adds the RHF energy model to our molecule, then triggers a calculation.\n",
+    "\n",
+    "**Try editing this cell to**:\n",
+    " * Change the atomic basis\n",
+    " * Get a list of other available energy models (type `mdt.models.` and then hit the `[tab]` key)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "h2.set_energy_model(mdt.models.RHF, basis='3-21g')\n",
+    "h2.calculate()\n",
+    "\n",
+    "print 'Calculated properties:', h2.properties.keys()\n",
+    "print 'Potential energy:', h2.potential_energy"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### C. Visualize the orbitals\n",
+    "After running the calculation, we have enough information to visualize the molecular orbitals."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "h2.draw_orbitals()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### D. Minimize the energy\n",
+    "Here, we'll run a quick energy minimization then visualize how the hydrogen nuclei AND the atomic wavefunctions changed."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "minimization = h2.minimize(frame_interval=1, nsteps=10)\n",
+    "minimization.draw_orbitals()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# II. Analyzing the wavefunction\n",
+    "\n",
+    "The wavefunction created during QM calculations will be stored as an easy-to-analyze python object:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "wfn = h2.wfn\n",
+    "wfn"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## A. The atomic basis set\n",
+    "First, let's examine the atomic orbitals. The overlaps, fock matrix, coefficents, and density matrix are all available as 2D numpy arrays (with units where applicable):"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Overlap matrix\n",
+    "wfn.aobasis.overlaps"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Fock matrix\n",
+    "matshow(wfn.aobasis.fock.value_in(u.eV))\n",
+    "colorbar(label='fock element / eV')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# The AO orbital coefficients (in the AO basis, this is the identity)\n",
+    "wfn.aobasis.coeffs"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "wfn.aobasis.density_matrix"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The 1- and 2-electron parts of the hamiltonian are also available:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "matshow(wfn.aobasis.h1e.value_in(u.eV))\n",
+    "colorbar(label='1-electron hamiltonian term / eV')\n",
+    "\n",
+    "matshow(wfn.aobasis.h2e.value_in(u.eV))\n",
+    "colorbar(label='2-electron hamiltonian term / eV')"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## B. The canonical molecular orbitals\n",
+    "\n",
+    "These are the orbitals that result from Hartree-Fock calculations - they diagonalize the fock matrix. All quantities that we looked at for the atomic orbitals are also available for the canonical orbitals."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "mos = wfn.orbitals.canonical\n",
+    "mos"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "MOs are, of course, a linear combination of AOs:\n",
+    "\n",
+    "\\begin{equation} \\left| \\text{MO}_i \\right \\rangle = \\sum_j c_{ij} \\left| \\text{AO}_j \\right\\rangle \\end{equation}\n",
+    "\n",
+    "The coefficient $c_{ij}$ is stored at `mos.coeffs[i,j]`"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "mos.coeffs"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Most MO sets are orthogonal; their overlaps will often be the identity matrix (plus some small numerical noise)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "mos.overlaps"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "By definition, the fock matrix should be orthogonal as well; the orbital energies are on its diagonal."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "matshow(mos.fock.value_in(u.eV))\n",
+    "colorbar(label='fock element/eV')"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The `MolecularOrbitals` class also offers several methods to transform operators into different bases. For instance, the `overlap` method creates an overlap matrix between the AOs and MOs, where olap[i,j] is the overlap between MO _i_ and AO _j_:\n",
+    "\\begin{equation}\n",
+    "\\text{olap[i,j]} = \\left\\langle MO_i \\middle| AO_j \\right \\rangle\n",
+    "\\end{equation}\n",
+    "\n",
+    "Note: this matrix is NOT the same as the MO coefficient matrix, because AOs are not orthogonal."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "olap = mos.overlap(wfn.aobasis)\n",
+    "olap"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## C. Individual orbitals\n",
+    "\n",
+    "You can work with inidividual orbitals as well. For instance, to get a list (in order) of the four AOs:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "wfn.aobasis.orbitals"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "ao0 = wfn.aobasis.orbitals[0]\n",
+    "ao1 = wfn.aobasis.orbitals[1]\n",
+    "\n",
+    "print ao0\n",
+    "print ao1"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Many matrix elements can also be accessed directly from these orbitals."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "print 'overlap (from orbitals)',ao0.overlap(ao1)\n",
+    "print 'overlap (from overlap matrix)', wfn.aobasis.overlaps[0,1]\n",
+    "print\n",
+    "print 'fock element (from orbitals)', ao0.fock_element(ao1)\n",
+    "print 'fock element (from fock matrix)', wfn.aobasis.fock[0,1]"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.12"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 1
+}
\ No newline at end of file
diff --git a/moldesign/_notebooks/nbscripts/gen_example_md.py b/moldesign/_notebooks/nbscripts/gen_example_md.py
new file mode 100755
index 0000000..9687b81
--- /dev/null
+++ b/moldesign/_notebooks/nbscripts/gen_example_md.py
@@ -0,0 +1,11 @@
+#!/usr/bin/env python
+import glob
+
+for f in glob.glob('Example*.ipynb'):
+    print '* [%s](%s)' % (f[:-6], f)
+
+print
+
+for f in glob.glob('Tutorial*.ipynb'):
+    print '* [%s](%s)' % (f[:-6], f)
+
diff --git a/moldesign/_notebooks/nbscripts/strip_nb_output.py b/moldesign/_notebooks/nbscripts/strip_nb_output.py
index 92d4857..8356ce0 100755
--- a/moldesign/_notebooks/nbscripts/strip_nb_output.py
+++ b/moldesign/_notebooks/nbscripts/strip_nb_output.py
@@ -25,6 +25,8 @@ def strip_output(nb):
             cell['outputs'] = []
         if 'execution_count' in cell:
             cell['execution_count'] = None
+        if 'metadata' in cell:
+            cell['metadata'] = {}
     return nb
 
 if __name__ == '__main__':

From 6eb60600d9fbe18d4da2082d8028066f6e58fc86 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 27 Sep 2016 17:03:52 -0700
Subject: [PATCH 60/64] Update changelog and docs

---
 docs/index.rst        |  2 ++
 docs/install.rst      | 33 +++++++++++++++++++++++++++++++++
 moldesign/HISTORY.rst | 21 +++++++++++++++++----
 3 files changed, 52 insertions(+), 4 deletions(-)

diff --git a/docs/index.rst b/docs/index.rst
index d425c1f..be94c8f 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -16,6 +16,8 @@ Get the latest stable version:
 
    $ pip install moldesign
 
+**Note:** some users may need to run the installation as root, i.e. ``sudo pip install moldesign``
+
 Or get the source code on github:
 
 .. code-block:: bash
diff --git a/docs/install.rst b/docs/install.rst
index da3a6dd..dbd3f69 100644
--- a/docs/install.rst
+++ b/docs/install.rst
@@ -27,6 +27,39 @@ At this point, you should have everything you need to install MDT.
 
     pip install moldesign
 
+**Note:** Depending on their specific python installation, some users may need to run the installation as root, i.e. ``sudo pip install moldesign``
+
+
+
+Updating
+^^^^^^^^
+
+To update to the most recent version of the toolkit, type
+
+.. code-block:: bash
+
+    pip install -U moldesign
+
+However, note that this will update ``moldesign`` and *all of its dependencies* (including `numpy`, `jupyter`, `setuptools`, etc.)  to their latest versions, which you may or may not want. To update only the ``moldesign`` suite, please run
+
+.. code-block:: bash
+
+    pip install --no-deps -U moldesign pyccc nbmolviz
+
+
+Common problems
+^^^^^^^^^^^^^^^
+
+**Permissions**
+Depending on how python is installed on your system, you may need to run this installation as root, e.g. ``sudo pip install moldesign``.
+
+**MacOS default Python**
+We've encountered issues trying to install Jupyter with MacOS's built-in python distribution. We highly recommend using `Homebrew ` to install a friendlier version of Python that doesn't require root permissions; see http://docs.python-guide.org/en/latest/starting/install/osx/ for instructions.
+
+**Python version**
+The toolkit is not yet compatible with Python 3. For now, make sure you're using Python 2 to install and run everything.
+
+
 Notebook extensions
 ^^^^^^^^^^^^^^^^^^^
 MDT will automatically install and enable the ``nbmolviz`` and ``widgetsnbextensions`` for Jupyter if they're not already enabled (these extensions provide the interactive molecular visualization framework). You can list the installed extensions by running
diff --git a/moldesign/HISTORY.rst b/moldesign/HISTORY.rst
index 527c193..cfff535 100644
--- a/moldesign/HISTORY.rst
+++ b/moldesign/HISTORY.rst
@@ -1,24 +1,37 @@
 0.7.3 (WIP)
 ===========
 NEW MODELING FEATURES
- - #33 - Add DFT and MP2 for PySCF model
+ - #33 - Add DFT w/ gradients; MP2, CASSCF, CASCI w/out gradients
+ - Constrained minimizations w/ SHAKE and scipy's SLQSP
+ - Rename `build_bdna` to `build_dna_helix` and give access to all NAB helix types
  - GAFF parameterizer for small molecules -- ``params = mdt.parameterize(mol)``
  - AM1-BCC and Gasteiger partial charge calculators: ``mdt.calc_am1_bcc_charges`` and
     ``mdt.calc_gasteiger_charges``
  - Add PDB database and biomolecular assembly support for mmCIF files
  - #72 - Add ``moldesign.guess_formal_charges`` and ``moldesign.add_missing_data``
+ - Excited and multi-state property calculations
 
-CHANGES
+OTHER ENHANCEMENTS
  - #78 - ``moldesign`` now imports much more quickly
- - Add Example 4 on MD with a small molecule ligand
- - Create changelog and version check to the ``mdt.about()`` (aka ``mdt.configure``) widget
+ - Add ``GAFF`` energy model automates small molecule parameterization
+ - Change Example 2 to show an absorption spectrum calculation
+ - Add Example 4 on protein MD with a small ligand
+ - Add Example 5: on constrained minimization and enthalpic barriers
+ - Add Tutorial 3: QM data analysis
+ - Show changelog and version check in the ``mdt.about()`` (aka ``mdt.configure``) widget
  - Change moldesign.tools and moldesign.helpers modules into more rationally organized subpackages
  - ``mdt.set_dihedral`` can be called with two atoms in the same way as ``mdt.dihedral``
+ - Explicit parameter created to store wavefunction guesses
+ - Better access to density matrix in wavefunction objects
+ - Improved parsing support for PDB and mmCIF files
 
 BUGFIXES
  - #61 - fixed a KeyError when parsing PDBs with metal centers or ions
  - #74 - Add function to create PDB files with correct TER records (used for TLeap input)
  - Better handling of chains with non-standard residues
+ - ``mdt.add_hydrogens`` no longer creates structures with separated residues
+ - Fix sign of dihedral gradient
+ - Charge quantities now mostly have the correct units
 
 
 0.7.2 - July 26, 2016

From e6243e5d6aa84cbc3a28a836fcde73a0e7d0f05c Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 27 Sep 2016 19:21:20 -0700
Subject: [PATCH 61/64] Bug fixes for protein prep

---
 moldesign/integrators/openmm.py   |  2 ++
 moldesign/interfaces/openbabel.py | 10 ++++++----
 2 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/moldesign/integrators/openmm.py b/moldesign/integrators/openmm.py
index 1f406e4..0a07318 100644
--- a/moldesign/integrators/openmm.py
+++ b/moldesign/integrators/openmm.py
@@ -39,6 +39,8 @@ def prep(self):
         self._prepped = True
 
     def run(self, run_for, wait=False):
+        self.prep()
+
         if not self.model._constraints_ok:
             raise NotImplementedError('OpenMM only supports position and bond constraints')
 
diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index 73f10c3..e4e3be8 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -155,18 +155,20 @@ def guess_bond_orders(mol):
 
 
 @runsremotely(enable=force_remote)
-def add_hydrogen(mol):
-    """Add hydrogens to saturate atomic valences. (Does not assign formal charges or correct
-        for pH).
+def add_hydrogen(mol, ph=None):
+    """Add hydrogens to saturate atomic valences.
 
     Args:
         mol (moldesign.Molecule): Molecule to saturate
+        ph (float): Assign formal charges and protonation using pH model; if None (the default),
+            neutral protonation will be assigned where possible.
 
     Returns:
         moldesign.Molecule: New molecule with all valences saturated
     """
     pbmol = mol_to_pybel(mol)
-    pbmol.addh()
+    pbmol.OBMol.AddHydrogens(False,
+                             ph is not None,)
     newmol = pybel_to_mol(pbmol, reorder_atoms_by_residue=True)
     mdt.helpers.assign_unique_hydrogen_names(newmol)
     return newmol

From 6de809b5798e0f88936bfe2dc51257a02880cbe2 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Tue, 27 Sep 2016 19:23:19 -0700
Subject: [PATCH 62/64] Add missing file changes

---
 docs/features.rst                            | 155 +++++++++++++++++++
 moldesign/_static_data/pint_atomic_units.txt |   1 +
 2 files changed, 156 insertions(+)
 create mode 100644 docs/features.rst

diff --git a/docs/features.rst b/docs/features.rst
new file mode 100644
index 0000000..eae1880
--- /dev/null
+++ b/docs/features.rst
@@ -0,0 +1,155 @@
+Molecular Design Toolkit Features
+=================================
+
+.. contents::
+  :depth: 5
+
+
+
+Simulation methods
+------------------
+
+Energy models
+^^^^^^^^^^^^^
+
+**Methods**
+
+ - :meth:`Molecule.calculate` Calculate molecular properties using the assigned energy model
+
+ - :meth:`Molecule.minimize` Perform an energy minimization using the assigned energy model
+
+**Classical**
+
+ - :class:`models.Forcefield` Generic Forcefield energy model (automatically chosen implementation)
+
+ - :class:`models.OpenMMEnergyModel` OpenMM energy kernel for Amber/CHARMM-like forcefields
+
+ - :class:`models.SanderEnergyModel` Sander energy kernel (from AmberTools) for Amber/CHARMM-like forcefields
+
+ - :class:`models.Spring` A single harmonic bond 2 atoms (for testing and toy models)
+
+ - :class:`models.HarmonicOscillator` A 1-D Harmonic oscillator centered at x=0 (for testing and toy models)
+
+**Quantum**
+
+ - :class:`models.RHF` Generic restricted Hartree-Fock (automatically chosen implementation)
+
+ - :class:`models.DFT` Generic density functional theories (automatically chosen implementation)
+
+ - :class:`models.Semiempirical` Generic semiempirical theories (automatically chosen implementation)
+
+ - :class:`models.PySCF` PySCF *ab initio* QM energy kernel, includes implementations for a large number of quantum energy models, including RHF, DFT, CASCI, CASSCF, MP2, and coupled cluster
+
+ - :class:`models.SQM` SQM semi-empirical energy kernel (from AmberTools), includes implementations for a large number of semiempirical models, including MNDO, AM1, PM3, PM6, DFTB
+
+
+Integrators
+^^^^^^^^^^^
+
+ - :class:`integrators.VelocityVerlet` Generic Velocity Verlet dynamics (automatically chosen implementation)
+
+ - :class:`integrators.Langevin` Generic Langevin type (automatically chosen implementation)
+
+ - :class:`integrators.OpenMMVerlet` Velocity Verlet dynamics for use with OpenMM energy models
+
+ - :class:`integrators.OpenMMLangevin` Velocity Langevin dynamics for use with OpenMM energy models
+
+ - :class:`integrators.SurfaceHopping` Multi-state surface hopping dynamics using fewest switched. Implementation: internal.
+
+
+Interactive Widgets
+-------------------
+
+ - :class:`viewer.Configurator` Automatically generates user interfaces for configuring simulations
+
+ - :class:`viewer.GeometryViewer` 3D molecular viewer
+
+ - :class:`viewer.ChemicalGraphViewer` 2D molecular viewer
+
+ - :class:`widgets.OrbitalViewer` 3D molecular orbital viewer
+
+ - :class:`widgets.BondSelector` widget for building lists of atoms and/or bonds
+
+ - :class:`widgets.ResidueSelector` widget for building lists of atoms and/or residues
+
+ - :class:`widgets.GeometryBuilder` widget for manipulating internal coordinates
+
+ - :class:`widgets.Symmetrizer` widget for displaying and manipulating molecular symmetry groups
+
+ - :class:`widgets.ParameterizationDisplay` 3D display of issues when assigning forcefield parameters
+
+
+Data analysis
+-------------
+
+Simulation results are stored in numpy arrays with an explicit unit system based on ``pint`` for easy analysis and comparison. A few are shown here as examples:
+
+**Static properties**
+
+ - :meth:`Molecule.potential_energy`, :meth:`Molecule.forces`, :meth:`Molecule.dipole_moment`, :meth:`Molecule.wfn` Molecular properties calcualted by energy models: the potential energy, force array, dipole moment vector, and electronic wavefunction, respectively.
+
+ - :class:`orbitals.ElectronWfn` A data structure storic electronic wavefunction information, as calculated by a quantum energy model.
+
+ - :meth:`ElectronWfn.aobasis.fock` :meth:`ElectronWfn.aobasis.overlaps` The Fock and overlap matrices in the AO basis
+
+ - :meth:`ElectronWfn.canonical.fock` :meth:`ElectronWfn.canonical.overlaps` The Fock and overlap matrices in the canonical orbital basis
+
+ - :meth:`ElectronWfn.canonical.coeffs` The canonical orbital coefficients in the AO basis
+
+**Trajectory properties**
+
+ - :class:`Trajectory` A data structure storing a series of molecular structures with associated properties
+
+ - :meth:`Trajectory.rmsd` Calculate a timeseries of RMSD values over the course of a trajectory
+
+ - :meth:`Trajectory.distance`, :meth:`Trajectory.angle`, :meth:`Trajectory.dihedral` Return a timeseries of distances, angles, or dihedral angles over the course of a trajectory
+
+ - :meth:`Trajectory.time` :meth:`Trajectory.potential_energy` :meth:`Trajectory.kinetic_temperature` ``...`` - Return timeseries of times, energies, temperatures, etc. over the course of a trajectory
+
+
+Conversions
+-----------
+
+**Files and databases**
+
+ - :meth:`read`, :meth:`write` read/write molecular file formats. Supports PDB, mmCIF, SDF, XYZ, MOL2, and pickled objects. Implementations: OpenBabel, BioPython, or internal.
+
+ - :meth:`from_smiles` Convert a SMILES string into an MDT molecule with a 3D structure. Implementation: OpenBabel.
+
+ - :meth:`from_name` Convert an IUPAC chemical name into an MDT molecule with a 3D structure. Implementation: Opsin.
+
+ - :meth:`from_pdb` Download and create a molecule object from a PDB code. Implementation: BioPython.
+
+
+**Python objects**
+
+MDT molecules can also be converted into objects for a variety of other Python chemistry libraries:
+
+ - :meth:`interfaces.mol_to_pybel`, :meth:`interfaces.pybel_to_mol` Convert an MDT molecule to/from a `pybel` (i.e. OpenBabel) molecule object.
+
+ - :meth:`interfaces.mol_to_pyscf`, :meth:`interfaces.pyscf_to_mol` Convert an MDT molecule to/from a PySCF molecule object.
+
+ - :meth:`interfaces.topology_to_mol`, :meth:`interfaces.mol_to_topology`  Convert an OpenMM topology object to/from an MDT molecule
+
+
+Tools
+-----
+
+**Topology manipulation**
+
+ - :meth:`add_hydrogen` Saturate a molecule's valence with hydrogens. Implementation: OpenBabel.
+
+ - :meth:`guess_bond_orders` Assign bond orders based on geometry and/or topology. Implementation: OpenBabel.
+
+ - :meth:`mutate_residues` Mutate DNA bases and amino acid residues. Implementation: PDBFixer.
+
+ - :meth:`add_water_box` Add water box with optional ions. Implementation: PDBFixer.
+
+
+**Forcefields**
+
+ - :meth:`assign_forcefield` Returns a new molecule with forcefield assignments and any missing atoms. Implementation: AmberTools/tLeap.
+
+ - :meth:`parameterize` Assign forcefield parameters to a molecule. Implementation: Ambertools/antechamber.
+
+ - :meth:`calc_am1_bcc_charges` :meth:`calc_gasteiger_charges` :meth:`calc_esp_charges` Calculate partial charges for use with a forcefield. Implementation: Ambertools/antechamber and Ambertools/SQM
diff --git a/moldesign/_static_data/pint_atomic_units.txt b/moldesign/_static_data/pint_atomic_units.txt
index c180588..1b7de80 100644
--- a/moldesign/_static_data/pint_atomic_units.txt
+++ b/moldesign/_static_data/pint_atomic_units.txt
@@ -8,3 +8,4 @@ ps = picosecond = 1.0 * piscosecond
 amu = 1.0 * atomic_mass_units
 ang = 1.0 * angstrom
 eV = electron_volt
+debye = 0.393430307 * elementary_charge * bohr

From 4fef9e1900c76c5bed17ebd71b27978aa0c4378c Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 28 Sep 2016 14:44:25 -0700
Subject: [PATCH 63/64] Reorganize docs

---
 RELEASE.md                       |  68 +++++++++--
 docs/api/atoms.rst               |   6 +
 docs/biomolecule.rst             |  55 +++++++++
 docs/conf.py                     |   8 +-
 docs/contents.rst                |  13 --
 docs/creating_and_converting.rst |  73 ++++++++++-
 docs/dynamics.rst                |  17 +++
 docs/features.rst                |  39 +++---
 docs/geometry.rst                |  41 +++++++
 docs/howdoi.rst                  | 203 -------------------------------
 docs/index.rst                   |  75 +++++-------
 docs/install.rst                 |  57 ++++++---
 docs/properties.rst              |  29 +++++
 docs/quickstart.rst              |  57 +++++++++
 docs/structure.rst               |  29 +----
 docs/visualization.rst           |  87 +++++++++++++
 16 files changed, 514 insertions(+), 343 deletions(-)
 create mode 100644 docs/api/atoms.rst
 create mode 100644 docs/biomolecule.rst
 delete mode 100644 docs/contents.rst
 create mode 100644 docs/dynamics.rst
 create mode 100644 docs/geometry.rst
 delete mode 100644 docs/howdoi.rst
 create mode 100644 docs/properties.rst
 create mode 100644 docs/quickstart.rst
 create mode 100644 docs/visualization.rst

diff --git a/RELEASE.md b/RELEASE.md
index deda84d..f9cd093 100644
--- a/RELEASE.md
+++ b/RELEASE.md
@@ -1,18 +1,62 @@
-# Creating new MDT project releases
+# Whenever commiting changes anywhere
+
+Make SURE that you've run `set_filters.sh` at the project base. This will make sure that you don't accidentally commit any `ipynb` output fields into the repository. You can check to make sure the filters are working by running `git diff` on any notebook file that has output in it: all `output` and `metadata` fields should remain blank.
+
+# Creating a Pull Request
 
 These instructions generally apply to [Autodesk/molecular-design-toolkit](https://github.com/Autodesk/molecular-design-toolkit),
 [Autodesk/py-cloud-compute-cannon](https://github.com/Autodesk/py-cloud-compute-cannon), and [Autodesk/notebook-molecular-visualization](https://github.com/Autodesk/notebook-molecular-visualization).
 
-This is only for project maintainers - everyone else should use PRs.
+1. Group all changes in a single branch.
+1. Run tests in `moldesign/_tests` with `py.test -n NCORES` where `NCORES` is the number of jobs to run simultanously.
+2. Create a pull-request for the appropriate branch in Autodesk/molecular-design-toolkit
+
+
+# Maintainers: Accepting a PR
+
+Work can be merged into `master` or a feature branch, as appropriate. Don't merge broken code
+into master, but it doesn't need to be totally production-ready either: only releases (below)
+are considered "stable".
+
+1. Review the code.
+1. Make sure that there's appropriate functional tests.
+1. Run all tests. They don't all *necessarily* need to pass, but you need to undertand why  what's passing and what's not.
+1. Run any example notebooks that might be affected by the PR.
+
+
+# Maintainers: Creating a new release
+
+Decide on the new version number (using [semantic versioning](http://semver.org/)).
+
+Everything here is HIGHLY PRELIMINARY!!! This will be a lot easier once Travis/Jenkins is up.
+
+1. Make sure all changes have been PR'd into master
+1. Check out a clean copy of master
+1. Run `check-manifest` at project root to make sure the distribution will include the necessary files.
+1. Increment the `default_version_tag` field in `moldesign.compute.config`, and commit the change
+1. Tag your local branch with the release number: `git tag [version]` (note: delete this tag with `git tag rm [version]` if you need to abort the release)
+4. Build new docker images: `cd docker_images; ./dockermake.py --all --repo docker.io/Autodesk/moldesign: --tag [version]`
+1. Confirm that all tests are passing *with and without* locally installed dependencies (pyscf, openbabel, etc)
+1. Confirm that all tutorial and example notebooks run without errors.
+
+If this is all succesfull - you're ready to make it public.
+
+1. Push docker images to cloud: `cd docker_images; ./dockermake.py --all --push --repo docker.io/Autodesk/moldesign: --tag [version]`
+4. `python setup.py register -r pypi`
+5. `python setup.py sdist upload -r pypi`
+1. `git push origin master --tags`
+
+The final step is the point of no return - you'll need to prep a new release if you discover a problem. Before that, you can undo
+what you've done by deleting your release off of PyPI and DockerHub.
+
+
+
+# Maintainers: updating docs
 
-Everything here is HIGHLY PRELIMINARY!!! This will change dramatically once Jenkins or Travis is up.
+Documentation is NOT coupled to the package releases; docs tend to get updated continuously.
 
-1. Push changes or merge PR into dev branch and check out a clean copy.
-1. Test it.
-1. Run `check-manifest` at project root. (Repeat steps 1-3 until this checks out OK)
-1. [MDT only] - update/push dockerfiles and image URLs in `moldesign.compute.configuration`
-2. Pull-request into master
-3. Tag master branch with new release number
-4. In repo root. `python setup.py register -r pypi`
-5. In repo root, `python setup.py sdist upload -r pypi`
-6. [MDT only] Run `cd docs; make html` and push contents of `_build/html` to the gh-pages branch.
\ No newline at end of file
+1. In the `master` branch, update the version numbers in `docs/conf.py`
+1. Run `cd docs; make clean; make html`. 
+1. In a separate directory, check out a fresh copy of the repo and run `git checkout gh-pages`
+1. Copy the contents of `[master branch]/docs/_build/html` into the root of the `gh-pages` branch.
+1. Commit your changes to the `gh-pages` branch and push them back to GitHub.
diff --git a/docs/api/atoms.rst b/docs/api/atoms.rst
new file mode 100644
index 0000000..ae69e59
--- /dev/null
+++ b/docs/api/atoms.rst
@@ -0,0 +1,6 @@
+============
+Atom objects
+============
+
+.. autoclass:: moldesign.Atom
+   :members:
diff --git a/docs/biomolecule.rst b/docs/biomolecule.rst
new file mode 100644
index 0000000..270f833
--- /dev/null
+++ b/docs/biomolecule.rst
@@ -0,0 +1,55 @@
+Biomolecular structure
+======================
+
+
+
+Primary structure
+-----------------
+**Class documentation:** :class:`moldesign.Chain`, :class:`moldesign.Residue`
+
+Biomolecules also contain primary structure information such as :class:`Chains `
+and :class:`Residues `. Chains can be accessed by name OR by index:
+
+   >>> chain1 = molecule.chains['A']
+   >>> chain2 = molecule.chains[0]
+   >>> chain1 is chain2
+   True
+
+Each chain contains :class:`residues `. In a chain, residues can similarly be
+accessed through a flat list or by name:
+
+   >>> res0 = molecule.residues[0]
+   >>> resA = molecule.chains['A'].residues['PRO1']
+   >>> res0 is resA
+   True
+
+A flat list of all residues in a molecule is also available at `molecule.residues`.
+
+
+
+Biomolecular assemblies
+-----------------------
+Many biomolecules in the PDB only contain a subset of the total biomolecular structure - the
+remaining parts of the structure can be generated via `symmetry transformations `_.
+
+When you read in such a structure, MDT will issue a warning.
+
+   >>> mol = mdt.from_pdb('3FPP')
+   WARNING: This PDB file contains the following biomolecular assemblies:
+   WARNING: Assembly "1": 3 copies of chains A, B
+   WARNING: Use ``mdt.build_assembly([molecule],[assembly_name])`` to build one of the above assemblies
+
+To create the full assembly, run
+   >>> assembly = mdt.build_assembly(mol,"1")
+   >>> assembly.draw()
+
+   .. image:: img/howdoi_pdb_assm.png
+
+Note:
+   Only PDB-formatted files are currently supported for biomolecular assemblies - MMCif support
+   is in progress.
+
+
+
+
+
diff --git a/docs/conf.py b/docs/conf.py
index b37dc36..1d99014 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -69,12 +69,12 @@
 #source_encoding = 'utf-8-sig'
 
 # The master toctree document.
-master_doc = 'contents'
+master_doc = 'index'
 
 # General information about the project.
 project = u'Molecular Design Toolkit'
 copyright = u'2016 Autodesk Research'
-author = u'Aaron Virshup, Dion Amago, Malte Tinnus (Bio/Nano Research Group, Autodesk)'
+author = u'Aaron Virshup, Dion Amago, Justin McCandless, Malte Tinnus (Bio/Nano Research Group, Autodesk)'
 
 # The version info for the project you're documenting, acts as replacement for
 # |version| and |release|, also used in various other places throughout the
@@ -83,9 +83,9 @@
 
 import moldesign
 # The short X.Y version.
-version = moldesign.__version__
+version = '0.7'
 # The full version, including alpha/beta/rc tags.
-release = moldesign.__version__
+release = '0.7.3'
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.
diff --git a/docs/contents.rst b/docs/contents.rst
deleted file mode 100644
index e2ebbbf..0000000
--- a/docs/contents.rst
+++ /dev/null
@@ -1,13 +0,0 @@
-.. toctree::
-   :maxdepth: 3
-   :caption: Contents
-   :name: mastertoc
-
-   Introduction 
-   Installation 
-   How do I ...? 
-   Atoms, molecules, and biomolecules 
-   Complete API reference <_moldesign_api/moldesign>
-
-* :ref:`Alphabetical index `
-* :ref:`Search `
diff --git a/docs/creating_and_converting.rst b/docs/creating_and_converting.rst
index 263354a..7378f37 100644
--- a/docs/creating_and_converting.rst
+++ b/docs/creating_and_converting.rst
@@ -1,9 +1,64 @@
-Creating and converting molecules
----------------------------------
+Creating molecules
+==================
 
 
-From other objects
-==================
+From names and ids
+------------------
+You can use an IUPAC name:
+
+   >>> import moldesign as mdt
+   >>> benzene = mdt.from_name('benzene')
+   >>> caffeine = mdt.from_name('1,3,7-Trimethylpurine-2,6-dione')
+
+or a `SMILES string `_
+
+   >>> benzene = mdt.from_smiles('c1ccccc1')
+   >>> caffeine = mdt.from_smiles('CN1C=NC2=C1C(=O)N(C(=O)N2C)C')
+
+
+To download a biomolecular structure from the `Protein DataBank `_, you can use
+
+   >>> hiv_protease = mdt.from_pdb('3AID')
+
+DNA helices can be generated from a genetic sequence:
+
+   >>> bdna = mdt.build_dna_helix('ACTG')
+
+
+From files
+----------
+MDT supports most common molecular formats via ``moldesign.read``. In most cases, the format can be inferred from the filename. Files compressed with `gz` or `bz2` can be read as well.
+
+   >>> benzene = mdt.read('benzene.sdf')
+   >>> caffeine = mdt.read('caffeine.xyz')
+   >>> lsd = mdt.read('lsd.mol2.gz')
+   >>> hiv_protease = mdt.read('3aid.pdb.bz2')
+   >>> zika_capsid = mdt.read('5ire.cif')
+
+In addition, any pickled python object can be read in with this function - files with ``pickle``, ``pkl``, and ``P`` are recognized as pickle files:
+   >>> saved_mol = mdt.read('molecule_1.pickle')
+   >>> saved_atom = mdt.read('atom_2.pkl.gz')
+   >>> saved_trajectory = mdt.read('traj.P.bz2')
+
+
+From strings
+------------
+File content in strings or file-like objects can be read as well, but the format needs to be explicitly specified.
+
+   >>> water_str = """ 3
+   >>>                 water xyz file
+   >>>                 O          0.98285        0.07497        0.04837
+   >>>                 H          0.70400        0.94631        0.36769
+   >>>                 H          1.95074        0.11856        0.06434 """
+   >>> water = mdt.read(water_str, format='xyz')
+   >>>
+   >>> import StringIO
+   >>> water_filelike = StringIO.StringIO(water_str)
+   >>> molecule = mdt.read(water_filelike, format='xyz')
+
+
+From other molecules
+--------------------
 You can create a new molecule from any collection of atoms.
 
 For instance, a list of atoms:
@@ -18,3 +73,13 @@ Or even a list of molecules, atoms, and residues:
    >>> dmso = mdt.from_name('dmso')
    >>> cobalt_atom = mdt.Atom(symbol='Co')
    >>> complex = mdt.Molecule([protein, dmso, cobalt_atom])
+
+
+From other python packages
+--------------------------
+MDT's interfaces allow it to import objects from a variety of other molecular modeling packages, including;
+
+- `OpenBabel `_ / `Pybel `_ : ``mdt.interfaces.pybel_to_mdt(pybel_molecule)``
+- `OpenMM `_: ``mdt.interfaces.openmm_topology_to_mdt(openmm_topology)``
+- `BioPython `_: ``mdt.interfaces.biopython_to_mdt(biopython_pdb_structure)``
+- `PdbFixer `_: ``mdt.interfaces.pdbfixer_to_mdt(pdbfixer_object)``
\ No newline at end of file
diff --git a/docs/dynamics.rst b/docs/dynamics.rst
new file mode 100644
index 0000000..ecd1cf8
--- /dev/null
+++ b/docs/dynamics.rst
@@ -0,0 +1,17 @@
+Molecular dynamics
+==================
+
+Protein MD
+----------
+
+WIP
+
+Small molecule MD
+-----------------
+
+WIP
+
+Quantum chemical potentials
+---------------------------
+
+WIP
\ No newline at end of file
diff --git a/docs/features.rst b/docs/features.rst
index eae1880..27d5dfd 100644
--- a/docs/features.rst
+++ b/docs/features.rst
@@ -6,22 +6,13 @@ Molecular Design Toolkit Features
 
 
 
-Simulation methods
-------------------
-
-Energy models
-^^^^^^^^^^^^^
-
-**Methods**
-
- - :meth:`Molecule.calculate` Calculate molecular properties using the assigned energy model
-
- - :meth:`Molecule.minimize` Perform an energy minimization using the assigned energy model
-
-**Classical**
+Molecular Mechanics
+-------------------
 
  - :class:`models.Forcefield` Generic Forcefield energy model (automatically chosen implementation)
 
+ - :class:`models.GAFF` Amber force field for small organic molecules
+
  - :class:`models.OpenMMEnergyModel` OpenMM energy kernel for Amber/CHARMM-like forcefields
 
  - :class:`models.SanderEnergyModel` Sander energy kernel (from AmberTools) for Amber/CHARMM-like forcefields
@@ -30,11 +21,15 @@ Energy models
 
  - :class:`models.HarmonicOscillator` A 1-D Harmonic oscillator centered at x=0 (for testing and toy models)
 
-**Quantum**
 
- - :class:`models.RHF` Generic restricted Hartree-Fock (automatically chosen implementation)
+Quantum Chemistry
+-----------------
+
+ - :class:`models.RHF` Restricted Hartree-Fock (automatically chosen implementation)
 
- - :class:`models.DFT` Generic density functional theories (automatically chosen implementation)
+ - :class:`models.DFT` Density functional theories (automatically chosen implementation)
+
+ - :class:`models.CASSCF` Complete-active space MCSCF (automatically chosen implementation)
 
  - :class:`models.Semiempirical` Generic semiempirical theories (automatically chosen implementation)
 
@@ -43,8 +38,8 @@ Energy models
  - :class:`models.SQM` SQM semi-empirical energy kernel (from AmberTools), includes implementations for a large number of semiempirical models, including MNDO, AM1, PM3, PM6, DFTB
 
 
-Integrators
-^^^^^^^^^^^
+Molecular Dynamics
+^^^^^^^^^^^^^^^^^^
 
  - :class:`integrators.VelocityVerlet` Generic Velocity Verlet dynamics (automatically chosen implementation)
 
@@ -57,8 +52,8 @@ Integrators
  - :class:`integrators.SurfaceHopping` Multi-state surface hopping dynamics using fewest switched. Implementation: internal.
 
 
-Interactive Widgets
--------------------
+Interactive visualization
+-------------------------
 
  - :class:`viewer.Configurator` Automatically generates user interfaces for configuring simulations
 
@@ -107,8 +102,8 @@ Simulation results are stored in numpy arrays with an explicit unit system based
  - :meth:`Trajectory.time` :meth:`Trajectory.potential_energy` :meth:`Trajectory.kinetic_temperature` ``...`` - Return timeseries of times, energies, temperatures, etc. over the course of a trajectory
 
 
-Conversions
------------
+Interfaces
+----------
 
 **Files and databases**
 
diff --git a/docs/geometry.rst b/docs/geometry.rst
new file mode 100644
index 0000000..3acae61
--- /dev/null
+++ b/docs/geometry.rst
@@ -0,0 +1,41 @@
+Geometry tools
+==============
+
+
+Measure geometry
+----------------
+
+The :mod:`moldesign.geom` module contains a variety of methods for measuring (and
+manipulate geometry).
+
+You can get the distance between any two atoms with the
+:meth:`atom.distance ` method.
+
+  >>> atom1.distance(atom2)
+  [...] angstrom
+
+Bond angles and dihedral (twist) angles can be measured using the :meth:`moldesign.geom.angle`
+and :meth:`moldesign.geom.dihedral` methods:
+
+    >>> moldesign.geom.angle(atom1, atom2, atom3)
+    [...] radians
+    >>> moldesign.geom.dihedral(atom1, atom2, atom3, atom4)
+    [...] radians
+
+
+Manipulate geometry
+-------------------
+
+WIP
+
+
+Analyze dynamics
+----------------
+
+WIP
+
+
+Constrain geometry
+------------------
+
+WIP
\ No newline at end of file
diff --git a/docs/howdoi.rst b/docs/howdoi.rst
deleted file mode 100644
index 85716e3..0000000
--- a/docs/howdoi.rst
+++ /dev/null
@@ -1,203 +0,0 @@
-=============
-How do I ...?
-=============
-
-.. contents:: Quick guides to common tasks
-  :depth: 2
-
-
-How do I create a small molecule?
----------------------------------
-You can use an IUPAC name:
-
-   >>> import moldesign as mdt
-   >>> benzene = mdt.from_name('benzene')
-   >>> caffeine = mdt.from_name('1,3,7-Trimethylpurine-2,6-dione')
-
-or a `SMILES string `_
-
-   >>> benzene = mdt.from_smiles('c1ccccc1')
-   >>> caffeine = mdt.from_smiles('CN1C=NC2=C1C(=O)N(C(=O)N2C)C')
-
-or read it from a number of file formats:
-
-   >>> benzene = mdt.read('/home/myuser/benzene.sdf')
-   >>> caffeine = mdt.read('/home/myuser/caffeine.xyz')
-
-
-
-How do I import a biomolecule?
-------------------------------
-
-Basic PDB structures
-^^^^^^^^^^^^^^^^^^^^
-If you're looking for a specific biomolecule, you'll find its structure on
-`the RCSB Protein Databank (PDB) `_ (if a structure exists). Structures in PDB are
-indexed with 4-character codes (such as `1MBN `_, `3AID `_, `3FPP `_, ...).
-
-To download a structure with
-a specific PDB code, you can use
-
-   >>> mol = mdt.from_pdb('3AID')
-   >>> mol.draw()
-
-   .. image:: img/howdoi_pdb1.png
-
-You can, of course, also read in files from a variety of formats:
-
-   >>> mol = mdt.read('/path/to/3AID.pdb')
-
-Biomolecular assemblies
-^^^^^^^^^^^^^^^^^^^^^^^
-Many biomolecules in the PDB only contain a subset of the total biomolecular structure - the
-remaining parts of the structure can be generated via `symmetry transformations `_.
-
-When you read in such a structure, MDT will issue a warning.
-
-   >>> mol = mdt.from_pdb('3FPP')
-   WARNING: This PDB file contains the following biomolecular assemblies:
-   WARNING: Assembly "1": 3 copies of chains A, B
-   WARNING: Use ``mdt.build_assembly([molecule],[assembly_name])`` to build one of the above assemblies
-
-To create the full assembly, run
-   >>> assembly = mdt.build_assembly(mol,"1")
-   >>> assembly.draw()
-
-   .. image:: img/howdoi_pdb_assm.png
-
-Note:
-   Only PDB-formatted files are currently supported for biomolecular assemblies - MMCif support
-   is in progress.
-
-
-How do I measure bonds?
------------------------
-
-The :mod:`moldesign.geom` module contains a variety of methods for measuring (and
-manipulate geometry).
-
-You can get the distance between any two atoms with the
-:meth:`atom.distance ` method.
-
-  >>> atom1.distance(atom2)
-  [...] angstrom
-
-Bond angles and dihedral (twist) angles can be measured using the :meth:`moldesign.geom.angle`
-and :meth:`moldesign.geom.dihedral` methods:
-
-    >>> moldesign.geom.angle(atom1, atom2, atom3)
-    [...] radians
-    >>> moldesign.geom.dihedral(atom1, atom2, atom3, atom4)
-    [...] radians
-
-
-
-How do I visualize molecular orbitals?
---------------------------------------
-First, you'll need to calculate the molecule's electronic structure using a quantum chemistry
-model. Quantum chemistry models are a type of
-:class:`Energy Model ` in MDT.
-
-You can use iPython's autocomplete to get a list of the available methods by typing
-``mdt.models.`` and then hitting the ``Tab`` key:
-
-.. image:: img/howdoi_method_autocomplete.png
-
-In this example, let's set up a small molecule with a simple quantum chemistry model -
-`restricted Hartree-Fock. `_
-
-   >>> mol = mdt.from_name('benzene')
-   >>> mol.set_energy_model(mdt.models.RHF(basis='6-31g'))
-
-
-Next, we'll run a calculation with this model - this will calculate several relevant properties for
-the molecule.
-
-   >>> mol.calculate()
-   >>> mol.potential_energy
-   -6275.56597497 eV
-   >>> mol.wfn
-   
-
-These properties are stored in a :class:`dict` at ``mol.properties``:
-
-   >>> mol.properties.keys()
-   ['wfn', 'positions', 'mulliken', 'potential_energy']
-
-Most relevant for our purposes, we've calculated the electronic state of the molecule and are
-ready to visualize it.
-
-   >>> mol.draw_orbitals()
-
-   .. image:: img/howdoi_orbs.png
-
-In an actual notebook, you can use the controls on the right to control the visualization.
-
-
-
-
-How do I perform an energy minimization?
-----------------------------------------
-First, you'll need to create an :class:`EnergyModel ` for your molecule. Energy models can include quantum chemical, molecular mechanics, or wide assortment of other methods.
-
-We'll follow the same setup as the previous step:
-
-   >>> mol = mdt.from_name('benzene')
-   >>> mol.set_energy_model(mdt.models.RHF(basis='sto-3g'))
-
-Now that our molecule has an :class:`EnergyModel `, we can calculate energies and forces:
-
-   >>> mol.calculate_forces() # returns vector of forces
-   >>> mol.calculate_potential_energy() # returns the molecule's energy
-
-You're now ready to use the molecule's :meth:`minimize ` method:
-
-   >>> trajectory = mol.minimize(nsteps=10, frame_interval=1)
-
-And you can visualize the minimization process using the trajectory object:
-
-   >>> trajectory.draw_orbitals()
-
-.. image:: img/benz_min_traj.png
-
-
-How do I customize a 3D view?
------------------------------
-First, create a viewer. It will be rendered in your notebook when it's the last object evaluated in a code cell.
-
-   >>> import moldesign as mdt
-   >>> from moldesign import units as u
-   >>> mol = mdt.from_pdb('3AID')
-   >>> viewer = mol.draw3d()
-   >>> viewer
-
-.. image:: img/howdoi_view1.png
-
-At this point, the viewer will be drawn into your notebook. You can continue to manipulate it after it's been drawn.
-
-For starters, let's turn all the waters purple.
-
-   >>> wateratoms = [atom for atom in mol.atoms if atom.residue.type == 'water']
-   >>> viewer.vdw(atoms=wateratoms, color='purple')
-
-.. image:: img/howdoi_purplewater.png
-
-Next, let's make that drug molecule really stand out with with a transparent sphere, an arrow,
-and a label:
-
-   >>> drug = mol.chains['A'].residues['ARQ401']
-   >>> r = drug.center_of_mass
-   >>> sphere = viewer.draw_sphere(position=r, radius=6*u.angstrom, opacity=0.5, color='green')
-   >>> arrow = viewer.draw_arrow(start=r+[0,0,26]*u.angstrom, end=r+[0,0,6]*u.angstrom, radius=3)
-   >>> label = viewer.draw_label(text="Here's the drug", position=r)
-
-.. image:: img/howdoi_annotated.png
-
-Maybe that's too much - let's remove the label and the sphere.
-
-   >>> viewer.remove(label)
-   >>> viewer.remove(sphere)
-
-.. image:: img/howdoi_subtle.png
-
-
diff --git a/docs/index.rst b/docs/index.rst
index be94c8f..26dc7b9 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -1,56 +1,47 @@
-===========================================
-Molecular Design Toolkit: API documentation
-===========================================
+Molecular Design Toolkit |version|
+##################################
 
-These pages provide reference API documentation for the Molecular Design Toolkit.
+Molecular science is hard - the software shouldn't make it harder. The `Molecular Design Toolkit `_ offers access to a large and still-growing set of computational modeling methods from a science-focused, Python API. When you
+call MDT functions from a Jupyter notebook, you'll also be get inline 2D and 3D visualization,
+plotting support, and interactivity.
 
-Just getting started? We recommend trying out `the tutorials and
-walkthroughs `_ before diving into the API.
+`Try a live demo now. `_
 
+MDT is free, open source, and is built for scientific collaboration.
 
-Quick install
--------------
-Get the latest stable version:
 
-.. code-block:: bash
 
-   $ pip install moldesign
+.. toctree::
+   :maxdepth: 2
+   :numbered:
+   :caption: Getting started
 
-**Note:** some users may need to run the installation as root, i.e. ``sudo pip install moldesign``
+   quickstart
+   features
+   install
 
-Or get the source code on github:
 
-.. code-block:: bash
+.. toctree::
+   :maxdepth: 2
+   :numbered:
+   :caption: Recipes
 
-   $ git clone github.com/autodesk/molecular-design-toolkit
+   creating_and_converting
+   structure
+   biomolecule
+   geometry
+   properties
+   dynamics
+   visualization
 
 
-Get started
------------
-At the command line, run
+.. toctree::
+   :maxdepth: 2
+   :numbered:
+   :caption: API Reference
 
-.. code-block:: bash
+   api/general
+   api/atoms
 
-   $ python -m moldesign intro
-
-
-Explore the API
----------------
-The Jupyter online documentation system is a powerful tool for discovering functionality.
-
-To get a list of all members of a module or class, type ``modulename.``, then hit `tab`.
-
-.. image:: img/tab_autocomplete.png
-
-To get online documentation about a function or method, type the method's name, then hit `shift+tab`
-
-.. image:: img/shifttab_online.png
-
-To get the complete docstring for any object, type its name then a question mark.
-
-.. image:: img/questiondoc.png
-
-
-Get help
---------
-Click a link in the navigation menu (to your left) for in-depth documentation.
+* :ref:`Alphabetical index `
+* :ref:`Search `
\ No newline at end of file
diff --git a/docs/install.rst b/docs/install.rst
index dbd3f69..6e4de94 100644
--- a/docs/install.rst
+++ b/docs/install.rst
@@ -107,7 +107,8 @@ If you run into problems, see the `documentation `_ and
 Changing where your jobs run
 ============================
 
-The toolkit is built to run jobs using the `Docker containerization technology `_ (which *has nothing to do with molecular docking*).  Docker eliminates the need to configure or compile
+The toolkit is built to run jobs using the `Docker containerization technology `_
+(which *has nothing to do with molecular docking*).  Docker eliminates the need to configure or compile
 software on different computers.
 
 By default, MDT is configured to use a free cloud-based docker cluster provided by Autodesk
@@ -115,30 +116,52 @@ Research. If you'd like to run jobs on your local machine, you'll need to instal
 things.
 
 
-Running jobs locally
---------------------
 
-Using a docker-machine
-^^^^^^^^^^^^^^^^^^^^^^
-A recent version of Docker (>1.11) is required.
+Running locally with Docker
+^^^^^^^^^^^^^^^^^^^^^^^^^^^
+First, create or edit a file at ``$HOME/.moldesign/moldesign.yml`` with the line
 
-*Mac or Windows*: Download and install the `Docker Toolbox `_.
+.. code-block:: yaml
 
-*Linux*: `Follow the instructions for your distribution `_.
+    engine_type: docker
 
-Next, create a docker-machine (ideally, it should have at least 4 GB of RAM and 40 GB of disk
-space):
+Next, install Docker if necessary (version 1.11 or higher is required):
+
+- *Mac*: Download and install `Docker for Mac `_.
+- *Windows*: Download and install `Docker for Windows `_.
+- *Linux*: `Follow the instructions for your distribution `_.
+
+Once Docker is up and running, make sure to allocate enough RAM - 4 GB will work well for the
+included example jobs.
+
+Running locally with CloudComputeCannon
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+Our group has also developed
+`CloudComputeCannon `_, a lightweight,
+Docker-based job scheduling system which is more suitable for production than a bare Docker engine.
+
+You'll need Docker installed locally (see steps above). To install CCC:
+
+1. `Install the Node.js `_ javascript interpreter if necessary.
+2. Update NPM if necessary: ``npm install npm -g``
+3. Do a global install of cloud compute cannon: ``npm install -g cloud-compute-cannon``
+
+To run it:
+
+- To **start** the CCC scheduler, make sure Docker is running locally, then run ``ccc server-install``
+- To **stop** the CCC scheduler, run ``ccc server-stop``
+
+Finally, update your MDT configuration to point to the CCC server by default by putting these lines in
+``$HOME/.moldesign/moldesign.yml``:
+
+.. code-block:: yaml
+
+    engine_type: cloudcomputecannon
+    default_ccc_server: localhost:9000
 
-.. code-block:: bash
 
-    $ docker-machine create --driver virtualbox --virtualbox-memory "4096" --virtualbox-disk-size "40000"
 
 
-Running jobs on AWS
---------------------
-coming soon
 
 System-specific installation
 ============================
diff --git a/docs/properties.rst b/docs/properties.rst
new file mode 100644
index 0000000..ea10d92
--- /dev/null
+++ b/docs/properties.rst
@@ -0,0 +1,29 @@
+Property calculations
+=====================
+
+
+Optimize a geometry
+-------------------
+First, you'll need to create an :class:`EnergyModel ` for your molecule. Energy models can include quantum chemical, molecular mechanics, or wide assortment of other methods.
+
+We'll follow the same setup as the previous step:
+
+   >>> mol = mdt.from_name('benzene')
+   >>> mol.set_energy_model(mdt.models.RHF(basis='sto-3g'))
+
+Now that our molecule has an :class:`EnergyModel `, we can calculate energies and forces:
+
+   >>> mol.calculate_forces() # returns vector of forces
+   >>> mol.calculate_potential_energy() # returns the molecule's energy
+
+You're now ready to use the molecule's :meth:`minimize ` method:
+
+   >>> trajectory = mol.minimize(nsteps=10, frame_interval=1)
+
+And you can visualize the minimization process using the trajectory object:
+
+   >>> trajectory.draw_orbitals()
+
+.. image:: img/benz_min_traj.png
+
+
diff --git a/docs/quickstart.rst b/docs/quickstart.rst
new file mode 100644
index 0000000..85653d7
--- /dev/null
+++ b/docs/quickstart.rst
@@ -0,0 +1,57 @@
+==========
+Quickstart
+==========
+
+These pages provide reference API documentation for the Molecular Design Toolkit.
+
+Just getting started? We recommend trying out `the tutorials and
+walkthroughs `_ before diving into the API.
+
+
+Install with pip
+----------------
+Get the latest stable version:
+
+.. code-block:: bash
+
+   $ pip install moldesign
+
+**Note:** some users may need to run the installation as root, i.e. ``sudo pip install moldesign``,
+see `Installing MDT`_ for details.
+
+Or get the source code on github:
+
+.. code-block:: bash
+
+   $ git clone github.com/autodesk/molecular-design-toolkit
+
+
+Get started
+-----------
+At the command line, run
+
+.. code-block:: bash
+
+   $ python -m moldesign intro
+
+
+Explore the API
+---------------
+The Jupyter online documentation system is a powerful tool for discovering functionality.
+
+To get a list of all members of a module or class, type ``modulename.``, then hit `tab`.
+
+.. image:: img/tab_autocomplete.png
+
+To get online documentation about a function or method, type the method's name, then hit `shift+tab`
+
+.. image:: img/shifttab_online.png
+
+To get the complete docstring for any object, type its name then a question mark.
+
+.. image:: img/questiondoc.png
+
+
+Get help
+--------
+Click a link in the navigation menu (to your left) for in-depth documentation.
diff --git a/docs/structure.rst b/docs/structure.rst
index aa13bed..cd16e01 100644
--- a/docs/structure.rst
+++ b/docs/structure.rst
@@ -1,6 +1,6 @@
-Atoms, molecules, and biomolecules
-----------------------------------
-The Molecular design toolkit is built around familiar physical objects. Below is a quick rundown of
+Molecular structure
+-------------------
+MDT is built around familiar physical objects. Below is a quick rundown of
 those objects and how they relate to one another.
 
 For most of the examples here, we'll look at a benzene molecule, which you can create as follows:
@@ -167,29 +167,6 @@ Note:
    NotCalculatedError: The 'potential_energy' property hasn't been calculated yet. ...
 
 
-Primary structure
-"""""""""""""""""
-**Class documentation:** :class:`moldesign.Chain`, :class:`moldesign.Residue`
-
-Biomolecules also contain primary structure information such as :class:`Chains `
-and :class:`Residues `. Chains can be accessed by name OR by index:
-
-   >>> chain1 = molecule.chains['A']
-   >>> chain2 = molecule.chains[0]
-   >>> chain1 is chain2
-   True
-
-Each chain contains :class:`residues `. In a chain, residues can similarly be
-accessed through a flat list or by name:
-
-   >>> res0 = molecule.residues[0]
-   >>> resA = molecule.chains['A'].residues['PRO1']
-   >>> res0 is resA
-   True
-
-A flat list of all residues in a molecule is also available at `molecule.residues`.
-
-
 Electronic structure
 """"""""""""""""""""
 **Class documentation:** :class:`moldesign.orbitals.wfn.ElectronicWfn`
diff --git a/docs/visualization.rst b/docs/visualization.rst
new file mode 100644
index 0000000..2a39330
--- /dev/null
+++ b/docs/visualization.rst
@@ -0,0 +1,87 @@
+Visualization
+=============
+
+
+
+Visualize molecular orbitals
+----------------------------
+First, you'll need to calculate the molecule's electronic structure using a quantum chemistry
+model. Quantum chemistry models are a type of
+:class:`Energy Model ` in MDT.
+
+You can use iPython's autocomplete to get a list of the available methods by typing
+``mdt.models.`` and then hitting the ``Tab`` key:
+
+.. image:: img/howdoi_method_autocomplete.png
+
+In this example, let's set up a small molecule with a simple quantum chemistry model -
+`restricted Hartree-Fock. `_
+
+   >>> mol = mdt.from_name('benzene')
+   >>> mol.set_energy_model(mdt.models.RHF(basis='6-31g'))
+
+
+Next, we'll run a calculation with this model - this will calculate several relevant properties for
+the molecule.
+
+   >>> mol.calculate()
+   >>> mol.potential_energy
+   -6275.56597497 eV
+   >>> mol.wfn
+   
+
+These properties are stored in a :class:`dict` at ``mol.properties``:
+
+   >>> mol.properties.keys()
+   ['wfn', 'positions', 'mulliken', 'potential_energy']
+
+Most relevant for our purposes, we've calculated the electronic state of the molecule and are
+ready to visualize it.
+
+   >>> mol.draw_orbitals()
+
+   .. image:: img/howdoi_orbs.png
+
+In an actual notebook, you can use the controls on the right to control the visualization.
+
+
+
+Maniuplate a 3D visualization
+-----------------------------
+First, create a viewer. It will be rendered in your notebook when it's the last object evaluated in a code cell.
+
+   >>> import moldesign as mdt
+   >>> from moldesign import units as u
+   >>> mol = mdt.from_pdb('3AID')
+   >>> viewer = mol.draw3d()
+   >>> viewer
+
+.. image:: img/howdoi_view1.png
+
+At this point, the viewer will be drawn into your notebook. You can continue to manipulate it after it's been drawn.
+
+For starters, let's turn all the waters purple.
+
+   >>> wateratoms = [atom for atom in mol.atoms if atom.residue.type == 'water']
+   >>> viewer.vdw(atoms=wateratoms, color='purple')
+
+.. image:: img/howdoi_purplewater.png
+
+Next, let's make that drug molecule really stand out with with a transparent sphere, an arrow,
+and a label:
+
+   >>> drug = mol.chains['A'].residues['ARQ401']
+   >>> r = drug.center_of_mass
+   >>> sphere = viewer.draw_sphere(position=r, radius=6*u.angstrom, opacity=0.5, color='green')
+   >>> arrow = viewer.draw_arrow(start=r+[0,0,26]*u.angstrom, end=r+[0,0,6]*u.angstrom, radius=3)
+   >>> label = viewer.draw_label(text="Here's the drug", position=r)
+
+.. image:: img/howdoi_annotated.png
+
+Maybe that's too much - let's remove the label and the sphere.
+
+   >>> viewer.remove(label)
+   >>> viewer.remove(sphere)
+
+.. image:: img/howdoi_subtle.png
+

From 6f2ef23b4c4d749909582cd8f6c2ac8574964a22 Mon Sep 17 00:00:00 2001
From: Aaron Virshup 
Date: Wed, 28 Sep 2016 14:46:00 -0700
Subject: [PATCH 64/64] Increment dockerfile version pointer, fix minor test
 failures

---
 moldesign/_tests/helpers.py        | 2 +-
 moldesign/compute/configuration.py | 2 +-
 moldesign/molecules/bonds.py       | 3 ++-
 moldesign/units/quantity.py        | 5 ++++-
 4 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/moldesign/_tests/helpers.py b/moldesign/_tests/helpers.py
index 269244f..b210754 100644
--- a/moldesign/_tests/helpers.py
+++ b/moldesign/_tests/helpers.py
@@ -32,7 +32,7 @@ def _make_mol_with_n_hydrogens(n):
     return mdt.Molecule([mdt.Atom('H') for i in xrange(n)])
 
 
-class ZeroEnergy(mdt.models.EnergyModelBase):
+class ZeroEnergy(mdt.models.base.EnergyModelBase):
     """ All 0, all the time
     """
     def prep(self):
diff --git a/moldesign/compute/configuration.py b/moldesign/compute/configuration.py
index dec22ab..e77a7db 100644
--- a/moldesign/compute/configuration.py
+++ b/moldesign/compute/configuration.py
@@ -92,7 +92,7 @@
                                 default_python_image=None,
                                 default_docker_host='unix://var/run/docker.sock',
                                 default_docker_machine='default',
-                                default_version_tag='0.7.2')
+                                default_version_tag='0.7.3')
 
 DEF_CONFIG = CONFIG_DEFAULTS.copy()
 """ dict: default configuration to be written to moldesign.yml if it doesn't exist
diff --git a/moldesign/molecules/bonds.py b/moldesign/molecules/bonds.py
index 01ee940..c0460b9 100644
--- a/moldesign/molecules/bonds.py
+++ b/moldesign/molecules/bonds.py
@@ -27,7 +27,8 @@ class Bond(object):
 
     Notes:
         Comparisons and hashes involving bonds will return True if the atoms involved in the bonds
-            are the same. Bond orders are not compared.
+        are the same. Bond orders are not compared.
+
         These objects are used to represent and pass bond data only - they are not used for storage.
 
     Attributes:
diff --git a/moldesign/units/quantity.py b/moldesign/units/quantity.py
index 643ff05..431b1ad 100644
--- a/moldesign/units/quantity.py
+++ b/moldesign/units/quantity.py
@@ -17,6 +17,7 @@
 import operator
 import copy
 from os.path import join, abspath, dirname
+import numbers
 
 import numpy as np
 from pint import UnitRegistry, set_application_registry, DimensionalityError
@@ -95,7 +96,9 @@ def __setitem__(self, key, value):
             if not hasattr(value, 'value_in'):  # deal with missing `value_in` method
                 if self.dimensionless:  # case 1: this is OK if self is dimensionless
                     self.magnitude[key] = value
-                else:  # case 2: User tried to pass a number without units
+                elif not isinstance(value, numbers.Number):  # case 2: this is not a number
+                    raise TypeError('"%s" is not a valid numeric value' % value)
+                else:  # case 3: wrong units
                     raise DimensionalityError(self.units, ureg.dimensionless)
             else:  # case 3: attribute error is unrelated to this
                 raise

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