diff --git a/src/bundles/Makefile b/src/bundles/Makefile index bedf815b13..ac202da3e3 100644 --- a/src/bundles/Makefile +++ b/src/bundles/Makefile @@ -34,7 +34,7 @@ REST_SUBDIRS = add_charge addh alignment_algs alignment_headers \ interfaces items_inspection io label iupac \ kvfinder lighting_gui list_info log looking_glass maestro \ map map_data map_eraser map_filter map_fit map_series \ - markers mask match_maker mcopy mcp_server md_crds \ + markers mask match_maker mcopy mcp_server mdanalysis \ medical_toolbar meeting minimize mlp model_series \ mmcif mmtf model_archive model_panel modeller \ mol2 mole morph mouse_modes movie mutation_scores nmrstar \ diff --git a/src/bundles/md_crds/src/read_lammps.py b/src/bundles/md_crds/src/read_lammps.py index da0eca227e..4fc46d9e0f 100644 --- a/src/bundles/md_crds/src/read_lammps.py +++ b/src/bundles/md_crds/src/read_lammps.py @@ -24,6 +24,8 @@ import traceback +import numpy as np + from chimerax.atomic import AtomicStructure from chimerax.io import open_input from .util import determine_element_from_mass, prep_coords @@ -140,8 +142,6 @@ def read_dump(session, path, model): tokens = stream.readline().split() print("LAMMPS dump format: ", tokens[2:]) index_id = tokens.index('id')-2 - index_type = tokens.index('type')-2 - index_mol = tokens.index('mol')-2 index_x = tokens.index('x')-2 index_y = tokens.index('y')-2 index_z = tokens.index('z')-2 @@ -152,24 +152,27 @@ def read_dump(session, path, model): while not done: - coords_list.append([]) + session.logger.status(f"LAMMPS dump: {i}") + tmp = np.empty((num_atoms, 4), dtype=np.float64) - for j in range(num_atoms): - # FIXME: handle dump format other than id type mol x y z - tokens = stream.readline().split() - id = int(tokens[index_id]) - type = int(tokens[index_type]) - mol = int(tokens[index_mol]) - x,y,z = float(tokens[index_x]),float(tokens[index_y]),float(tokens[index_z]) - coords_list[i].append([id,x,y,z]) - - coords_list[i].sort(key=lambda atom:atom[0]) - i += 1 - if stream.readline(): - for j in range(8): stream.readline() - else: - done = True - - coords = array(coords_list, dtype=float64)[:,:,1:] + for j in range(num_atoms): + tokens = stream.readline().split() + tmp[j, 0] = int(tokens[index_id]) + tmp[j, 1] = float(tokens[index_x]) + tmp[j, 2] = float(tokens[index_y]) + tmp[j, 3] = float(tokens[index_z]) + + idx = np.argsort(tmp[:, 0]) + tmp[:] = tmp[idx] + coords_list.append(tmp[:, 1:4]) + i += 1 + + if stream.readline(): + for _ in range(8): + stream.readline() + else: + done = True + + coords = np.array(coords_list, dtype=np.float64) stream.close() return num_atoms, coords diff --git a/src/bundles/mdanalysis/Makefile b/src/bundles/mdanalysis/Makefile new file mode 100644 index 0000000000..0404d8f390 --- /dev/null +++ b/src/bundles/mdanalysis/Makefile @@ -0,0 +1 @@ +include ../Makefile.bundle diff --git a/src/bundles/mdanalysis/cxtest.py b/src/bundles/mdanalysis/cxtest.py new file mode 100644 index 0000000000..d018c23acf --- /dev/null +++ b/src/bundles/mdanalysis/cxtest.py @@ -0,0 +1,17 @@ +from chimerax.core.commands import run +run(session, "open test-data/chimera_test.pdb; open test-data/chimera_test.xtc structureModel #1") +if session.models[0].num_coordsets != 21: + raise SystemExit("Expected chimera_test.xtc to produce 21 coordinate sets; actually produced %s" + % session.models[0].num_coordsets) +run(session, "close; open test-data/start.pdb; open test-data/test.dcd structureModel #1") +if session.models[0].num_coordsets != 2: + raise SystemExit("Expected chimera_test.xtc to produce 2 coordinate sets; actually produced %s" + % session.models[0].num_coordsets) +run(session, "close; open test-data/gly.psf coords test-data/gly.xtc") +if session.models[0].num_coordsets != 4: + raise SystemExit("Expected gly.xtc to produce 4 coordinate sets; actually produced %s" + % session.models[0].num_coordsets) +run(session, "close; open test-data/gly.data coords test-data/gly.dump") +if session.models[0].num_coordsets != 4: + raise SystemExit("Expected gly.dump to produce 4 coordinate sets; actually produced %s" + % session.models[0].num_coordsets) diff --git a/src/bundles/mdanalysis/pyproject.toml b/src/bundles/mdanalysis/pyproject.toml new file mode 100644 index 0000000000..1fb08d5465 --- /dev/null +++ b/src/bundles/mdanalysis/pyproject.toml @@ -0,0 +1,174 @@ +[build-system] +requires = ["ChimeraX-BundleBuilder>=1.4.0", "ChimeraX-Core ~=1.0"] +build-backend = "chimerax.bundle_builder.cx_pep517" + +[project] +name = "ChimeraX-MDAnalysis" +version = "1.0.0" +license = { text = "Free for non-commercial use" } +authors = [{ name = "UCSF RBVI", email = "chimerax@cgl.ucsf.edu" }] +description = "Molecular dynamics support using MDAnalysis" +dependencies = [ + "ChimeraX-Core ~=1.0", + "ChimeraX-Atomic ~=1.22", + "ChimeraX-DataFormats ~=1.0", + "ChimeraX-OpenCommand ~=1.0", + "ChimeraX-SaveCommand ~=1.0", + "ChimeraX-UI ~=1.47", + "MDAnalysis>=2.0.0", +] +dynamic = ["classifiers", "requires-python"] + +[project.readme] +content-type = "text" +text = """This bundle provides parsers for various molecular dynamics file formats using MDAnalysis.""" + +[project.urls] +Home = "https://www.rbvi.ucsf.edu/chimerax/" + +[tool.chimerax] +min-session-version = 1 +max-session-version = 1 +module-name-override = "mdanalysis" +categories = ["Molecular Dynamics"] +classifiers = ["Development Status :: 4 - Beta"] + +[tool.chimerax.manager."MD plotting"] +autostart = false + +# --- Open Commands --- +[[tool.chimerax.provider."open command"]] +name = "psf" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "gro" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "data" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "dcd" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "xtc" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "trr" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "amber" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "dump" +want-path = true + +# --- Data Formats --- +[[tool.chimerax.provider."data formats"]] +name = "Protein structure file" +category = "Molecular structure" +nicknames = "psf" +suffixes = ".psf" +synopsis = "PSF topology" + +[[tool.chimerax.provider."data formats"]] +name = "Gromacs structure" +category = "Molecular structure" +nicknames = "gro" +suffixes = ".gro" +synopsis = "Gromos87 structure" + +[[tool.chimerax.provider."data formats"]] +name = "LAMMPS data" +category = "Molecular structure" +nicknames = "data" +suffixes = ".data" +default-for = ".data" +synopsis = "LAMMPS data format" + +[[tool.chimerax.provider."data formats"]] +name = "DCD trajectory" +category = "Molecular trajectory" +nicknames = "dcd" +suffixes = ".dcd" +synopsis = "DCD trajectory" + +[[tool.chimerax.provider."data formats"]] +name = "Gromacs XTC" +category = "Molecular trajectory" +nicknames = "xtc" +suffixes = ".xtc" +synopsis = "Gromacs compressed trajectory" + +[[tool.chimerax.provider."data formats"]] +name = "Gromacs TRR" +category = "Molecular trajectory" +nicknames = "trr" +suffixes = ".trr" +synopsis = "Gromacs full-precision trajectory" + +[[tool.chimerax.provider."data formats"]] +name = "Amber NetCDF" +category = "Molecular trajectory" +nicknames = "amber" +suffixes = ".nc" +synopsis = "Amber NetCDF trajectory" + +[[tool.chimerax.provider."data formats"]] +name = "LAMMPS dump" +category = "Molecular trajectory" +nicknames = "dump" +suffixes = ".dump" +default-for = ".dump" +synopsis = "LAMMPS dump trajectory" + +# --- Save Commands (Legacy support maintained) --- +[[tool.chimerax.provider."save command"]] +name = "dcd" + +# --- MD Plotting --- +[[tool.chimerax.provider."MD plotting"]] +name = "distance" +num-atoms = "2" +text-format = "distance" + +[[tool.chimerax.provider."MD plotting"]] +name = "angle" +num-atoms = "3" +text-format = "angle" +min-val = "0" +max-val = "180" + +[[tool.chimerax.provider."MD plotting"]] +name = "torsion" +num-atoms = "4" +text-format = "angle" +min-val = "-180" +max-val = "180" + +[[tool.chimerax.provider."MD plotting"]] +name = "surface" +ui-name = "SASA" +num-atoms = "0" +text-format = "%.1f" +exclude = "solution=true,ligands=true,metals=alkali" + +[[tool.chimerax.provider."MD plotting"]] +name = "rmsd" +ui-name = "RMSD" +num-atoms = "0" +text-format = "%.2f" +need-ref-frame = true +exclude = "solution=true,hydrogens=true,ligands=false,metals=alkali" + +[[tool.chimerax.provider."MD plotting"]] +name = "hbonds" +ui-name = "H-Bonds" +num-atoms = "0" +text-format = "%d" diff --git a/src/bundles/mdanalysis/src/__init__.py b/src/bundles/mdanalysis/src/__init__.py new file mode 100644 index 0000000000..481083ac01 --- /dev/null +++ b/src/bundles/mdanalysis/src/__init__.py @@ -0,0 +1,185 @@ +# vim: set expandtab shiftwidth=4 softtabstop=4: + +from chimerax.core.toolshed import BundleAPI + +class _MDAnalysisBundleAPI(BundleAPI): + + from chimerax.atomic import StructureArg + + @staticmethod + def run_provider(session, name, mgr, **kw): + # --- Open Command Manager --- + if mgr == session.open_command: + from chimerax.open_command import OpenerInfo + + # Topology / Structure formats + if name in ("psf", "data", "gro"): + class MDStructureInfo(OpenerInfo): + def open(self, session, data, file_name, *, slider=True, format_name=name, **kw): + from .read_structure import read_structure + models, status = read_structure(session, data, file_name, format_name=format_name, **kw) + + # Set up slider if multiple frames were loaded (e.g. from GRO or if coords arg used) + if slider and session.ui.is_gui: + from chimerax.std_commands.coordset import coordset_slider + coordset_slider(session, models) + return models, status + + @property + def open_args(self): + from chimerax.core.commands import BoolArg, OpenFileNameArg, PositiveIntArg + return { + 'auto_style': BoolArg, + 'coords': OpenFileNameArg, + } + return MDStructureInfo() + + # Trajectory formats + else: + class MDTrajectoryInfo(OpenerInfo): + def open(self, session, data, file_name, *, structure_model=None, + md_type=name, replace=None, slider=True, start=1, step=1, end=None, **kw): + + # 1. Resolve Structure Model + if structure_model is None: + from chimerax.core.errors import UserError, CancelOperation + from chimerax.atomic import Structure + structures = [s for s in session.models if isinstance(s, Structure)] + if len(structures) == 0: + raise UserError("No atomic models open to read the coordinates into!") + elif len(structures) == 1: + structure_model = structures[0] + else: + if session.ui.is_gui and not session.in_script: + # Simple dialog to pick structure + from Qt.QtWidgets import QDialog, QVBoxLayout, QHBoxLayout, QLabel, QDialogButtonBox + from chimerax.atomic.widgets import StructureMenuButton + + class GetStructureDialog(QDialog): + def __init__(self, session): + super().__init__() + self.setWindowTitle("Choose Structure") + layout = QVBoxLayout(self) + row = QHBoxLayout() + row.addWidget(QLabel("Structure:")) + self.btn = StructureMenuButton(session) + row.addWidget(self.btn) + layout.addLayout(row) + bbox = QDialogButtonBox(QDialogButtonBox.Ok | QDialogButtonBox.Cancel) + bbox.accepted.connect(self.accept) + bbox.rejected.connect(self.reject) + layout.addWidget(bbox) + @property + def model(self): return self.btn.value + + dlg = GetStructureDialog(session) + if not dlg.exec() or dlg.model is None: + raise CancelOperation("No structure specified") + structure_model = dlg.model + else: + raise UserError("Must specify 'structure_model' to read coordinates into.") + + # 2. Determine Append vs Replace + if replace is None: + replace = structure_model.num_coordsets < 2 + + # 3. Read Coordinates + from .read_coords import read_coords + num_coords = read_coords(session, data, structure_model, md_type, + replace=replace, start=start, step=step, end=end) + + if slider and session.ui.is_gui: + from chimerax.std_commands.coordset import coordset_slider + coordset_slider(session, [structure_model]) + + action = "Replaced" if replace else "Added" + return [], f"{action} {num_coords} frames for {structure_model.name}" + + @property + def open_args(self): + from chimerax.atomic import StructureArg + from chimerax.core.commands import BoolArg, PositiveIntArg + return { + 'end': PositiveIntArg, + 'replace': BoolArg, + 'slider': BoolArg, + 'start': PositiveIntArg, + 'step': PositiveIntArg, + 'structure_model': StructureArg, + } + return MDTrajectoryInfo() + + # --- Save Command Manager --- + if mgr == session.save_command: + from chimerax.save_command import SaverInfo + class MDSaveInfo(SaverInfo): + def save(self, session, path, *, models=None, **kw): + # Legacy write support + from chimerax import atomic + if models is None: + models = atomic.all_structures(session) + else: + models = [m for m in models if isinstance(m, atomic.Structure)] + + if not models: + from chimerax.core.errors import UserError + raise UserError("No models to save.") + + from .write_coords import write_coords + write_coords(session, path, "dcd", models) + + @property + def save_args(self): + from chimerax.core.commands import ModelsArg + return { 'models': ModelsArg } + + def save_args_widget(self, session): + from .gui import SaveOptionsWidget + return SaveOptionsWidget(session) + + def save_args_string_from_widget(self, widget): + return widget.options_string() + + return MDSaveInfo() + + # --- MD Plotting Manager (Unchanged) --- + if kw.get('check_relevance', False): + return True + + if name == "distance": + a1, a2 = kw['atoms'] + from chimerax.geometry import distance + values = {} + for cs_id in kw['structure'].coordset_ids: + values[cs_id] = distance(a1.get_coordset_coord(cs_id), a2.get_coordset_coord(cs_id)) + return values + + elif name == "angle": + from chimerax.geometry import angle + values = {} + for cs_id in kw['structure'].coordset_ids: + values[cs_id] = angle(*[a.get_coordset_coord(cs_id) for a in kw['atoms']]) + return values + + elif name == "torsion": + from chimerax.geometry import dihedral + values = {} + for cs_id in kw['structure'].coordset_ids: + values[cs_id] = dihedral(*[a.get_coordset_coord(cs_id) for a in kw['atoms']]) + return values + + elif name == "surface": + from .providers import sasa + return sasa(session, mgr, **kw) + + elif name == "rmsd": + from .providers import rmsd + return rmsd(session, mgr, **kw) + + elif name == "hbonds": + from .providers import hbonds + return hbonds(session, mgr, **kw) + + raise ValueError("Unknown plotting type: %s" % name) + +bundle_api = _MDAnalysisBundleAPI() diff --git a/src/bundles/mdanalysis/src/read_coords.py b/src/bundles/mdanalysis/src/read_coords.py new file mode 100644 index 0000000000..5028f1ef97 --- /dev/null +++ b/src/bundles/mdanalysis/src/read_coords.py @@ -0,0 +1,100 @@ +# vim: set expandtab shiftwidth=4 softtabstop=4: + +def read_coords(session, file_name, model, format_name, *, replace=True, start=1, step=1, end=None): + """ + Unified trajectory reader using MDAnalysis. + """ + from chimerax.core.errors import UserError, LimitationError + import MDAnalysis as mda + import numpy as np + + # Adjust 1-based start to 0-based + start_idx = start - 1 + step_val = step + + try: + # Create a Universe using the ChimeraX model as the "topology" source of truth regarding atom count. + # Since we can't easily convert ChimeraX -> MDA Topology object in memory without temporary files, + # we use the 'empty' Universe approach for pure trajectory formats (DCD, XTC, TRR) + # where the topology file isn't strictly required if atom counts match. + + # However, MDA usually requires a topology to load XTC/DCD. + # We can construct an "Anonymous" topology with the correct number of atoms. + + n_atoms = model.num_atoms + + # Create empty universe with correct atom count + u = mda.Universe.empty(n_atoms, trajectory=True) + + # Map format names + fmt_map = { + "dcd": "DCD", + "xtc": "XTC", + "trr": "TRR", + "amber": "NCDF", # Amber NetCDF + "dump": "LAMMPS", # LAMMPS dump + } + mda_fmt = fmt_map.get(format_name, format_name) + + # Load the trajectory into the empty universe + try: + u.load_new(file_name, format=mda_fmt) + except Exception as e: + # Fallback: sometimes loading fails if format isn't guessed. + # Try letting MDA guess from extension if map failed + u.load_new(file_name) + + except ImportError: + raise UserError("MDAnalysis is not installed. Please run 'pip install MDAnalysis'.") + except Exception as e: + raise UserError(f"Failed to read trajectory {file_name} with MDAnalysis: {e}") + + # Verify atom counts + if u.trajectory.n_atoms != model.num_atoms: + raise UserError(f"Trajectory has {u.trajectory.n_atoms} atoms, but structure has {model.num_atoms}.") + + # Handle range + n_frames_total = u.trajectory.n_frames + if end is None: + end_idx = n_frames_total + else: + end_idx = end + + if end_idx > n_frames_total: + session.logger.warning(f"Requested end frame {end_idx} exceeds total frames {n_frames_total}. Truncating.") + end_idx = n_frames_total + + # Prepare ChimeraX coordinate sets + if replace: + model.remove_coordsets() + base_id = 1 + else: + base_id = max(model.coordset_ids) + 1 if model.coordset_ids else 1 + + # Iterate and load + # MDA slicing u.trajectory[start:stop:step] returns an iterator + + count = 0 + try: + for ts in u.trajectory[start_idx:end_idx:step_val]: + # ts.positions is a numpy array of shape (N, 3) in Angstroms + # ChimeraX expects Angstroms. + # GROMACS XTC/TRR are in nm in file, but MDA converts to Angstroms automatically. + + coords = ts.positions.astype(np.float64) + model.add_coordset(base_id + count, coords) + count += 1 + + # Optional: Status update for large files + if count % 100 == 0: + session.logger.status(f"Reading frame {count}...", blank_after=0) + + except Exception as e: + raise UserError(f"Error reading frames from {file_name}: {e}") + + session.logger.status(f"Finished reading {count} frames from {file_name}.") + + # Set active coordset + model.active_coordset_id = base_id + + return count diff --git a/src/bundles/mdanalysis/src/read_structure.py b/src/bundles/mdanalysis/src/read_structure.py new file mode 100644 index 0000000000..6f35c02e42 --- /dev/null +++ b/src/bundles/mdanalysis/src/read_structure.py @@ -0,0 +1,219 @@ +# vim: set expandtab shiftwidth=4 softtabstop=4: + +import os +import numpy as np +import MDAnalysis as mda +from chimerax.atomic import Element +from chimerax.core.errors import UserError, CancelOperation + +def read_structure(session, path, file_name, format_name=None, *, auto_style=True, coords=None, **kw): + """ + Unified structure reader using MDAnalysis. + Handles PSF, GRO, LAMMPS Data, and other MDA-supported formats. + """ + # 1. Prepare file arguments + if coords: + coords_path, _ = prep_coords(session, coords, path, format_name) + load_args = [path, coords_path] + else: + coords_path = None + load_args = [path] + + # 2. Dynamically build format arguments + kwargs = {} + fmt_map = { + "psf": "PSF", + "gro": "GRO", + "data": "DATA", + "pdb": "PDB" + } + mda_fmt = fmt_map.get(format_name, None) + + if mda_fmt: + # Always tell MDA the topology format + kwargs['topology_format'] = mda_fmt + + # Only force the coordinate format if we know this file natively contains coords. + # This prevents MDA from crashing if coords=None on a pure PSF file. + if coords is None and mda_fmt in ["GRO", "DATA", "PDB"]: + kwargs['format'] = mda_fmt + + # If loading a LAMMPS dump as coordinates, inject the flags needed to read unwrapped image columns + if coords_path: + c_str = str(coords_path).lower() + if c_str.endswith('.dump') or c_str.endswith('.lammpstrj'): + kwargs['format'] = 'LAMMPSDUMP' + kwargs['unwrap_images'] = False + kwargs['additional_columns'] = ['ix', 'iy', 'iz'] + + kwargs.update(kw) + + try: + session.logger.status(f"Loading topology via MDAnalysis...") + universe = mda.Universe(*load_args, **kwargs) + except Exception as e: + session.logger.warning(f"MDAnalysis failed to load {path}: {e}") + raise UserError(f"Could not read file {file_name} via MDAnalysis: {e}") + + # 3. Build ChimeraX topology + try: + name = os.path.basename(file_name) + model = universe_to_atomic_structure(session, universe, name, auto_style=auto_style) + except Exception as e: + raise UserError(f"Failed to convert MDAnalysis topology to ChimeraX structure: {e}") + + # 4. Process Coordinates and Trajectory + msg = f"Imported {model.num_atoms} atoms, {len(universe.trajectory)} frames." + if len(universe.trajectory) > 0: + for i, timestep in enumerate(universe.trajectory): + xyz = timestep.positions.astype(np.float64) + + # Apply LAMMPS image flags to generate unwrapped absolute coordinates if they exist + if 'ix' in timestep.data and 'iy' in timestep.data and 'iz' in timestep.data: + if timestep.dimensions is not None: + box = timestep.dimensions[:3] + xyz[:, 0] += timestep.data['ix'] * box[0] + xyz[:, 1] += timestep.data['iy'] * box[1] + xyz[:, 2] += timestep.data['iz'] * box[2] + + session.logger.status(f"Processing timestep {timestep.frame}") + + # --- THE FIX --- + if i == 0: + # Update the actual atoms' coordinates directly + model.atoms.coords = xyz + else: + # Append subsequent trajectory frames (i+1 to match ChimeraX 1-based indexing) + model.add_coordset(id=i+1, xyz=xyz) + + return [model], msg + + +def determine_element_from_mass(mass, *, consider_hydrogens=True): + """Guess element from atomic mass.""" + H = Element.get_element('H') + nearest = None + for high in range(1, Element.NUM_SUPPORTED_ELEMENTS+1): + if Element.get_element(high).mass > mass: + break + else: + high = Element.NUM_SUPPORTED_ELEMENTS + + if high == 1: + return H + + max_hyds = 6 if consider_hydrogens else 0 + + for num_hyds in range(max_hyds+1): + adj_mass = mass - num_hyds * H.mass + low_mass = Element.get_element(high-1).mass + while low_mass > adj_mass and high > 1: + high -= 1 + low_mass = Element.get_element(high-1).mass + high_mass = Element.get_element(high).mass + + low_diff = abs(adj_mass - low_mass) + high_diff = abs(adj_mass - high_mass) + + if low_diff < high_diff: + diff = low_diff + element = high-1 + else: + diff = high_diff + element = high + + if nearest is None or diff < nearest[1]: + nearest = (element, diff) + + return Element.get_element(nearest[0]) + + +def prep_coords(session, coords_file, input_path, format_name, *, file_type="coordinates"): + """Helper to handle file dialogs if coords_file is missing.""" + if coords_file is None: + if session.ui.is_gui and not session.in_script: + if isinstance(input_path, str): + path = input_path + elif hasattr(input_path, 'name'): + path = os.path.dirname(os.path.realpath(input_path.name)) + else: + path = os.getcwd() + + from Qt.QtWidgets import QFileDialog + from chimerax.core.errors import CancelOperation + coords, _ = QFileDialog.getOpenFileName( + caption=f"Specify {file_type} file for {format_name}", + directory=path, options=QFileDialog.DontUseNativeDialog) + if not coords: + raise CancelOperation(f"No coordinates file specified for {format_name}") + session.logger.info("Coordinates file: %s" % coords) + else: + from chimerax.core.errors import UserError + raise UserError("'coords' keyword with coordinate-file argument must be supplied") + else: + coords = coords_file + + try: + from chimerax.data_formats import NoFormatError # <-- THE MISSING IMPORT + data_fmt = session.data_formats.open_format_from_file_name(coords) + except NoFormatError: + data_fmt = None + + return coords, data_fmt + + +def universe_to_atomic_structure(session, u, name, auto_style=True): + """ + Converts an MDAnalysis Universe to a ChimeraX AtomicStructure. + Uses flat iteration over u.atoms to guarantee coordinate array alignment. + """ + # Deferred imports to prevent ChimeraX from silently failing the bundle load + import tinyarray + from chimerax.atomic import AtomicStructure + from chimerax.atomic.struct_edit import add_atom, add_bond + + s = AtomicStructure(session, name=name, auto_style=auto_style) + + # Pre-calculate elements if missing in topology + elements = [] + has_elements = hasattr(u.atoms, 'elements') and not all(e == '' for e in u.atoms.elements) + + for atom in u.atoms: + if has_elements and atom.element: + try: + el = Element.get_element(atom.element) + except KeyError: + el = determine_element_from_mass(atom.mass) + else: + el = determine_element_from_mass(atom.mass) + elements.append(el) + + # PASS 1: Generate all ChimeraX residues ahead of time to avoid duplication/looping issues + cx_residues = {} + for res in u.residues: + segid = getattr(res.segment, 'segid', '') + r = s.new_residue(res.resname, segid, res.resid) + cx_residues[res.resindex] = r + + # PASS 2: Iterate flatly over u.atoms to ensure 1:1 mapping with the numpy coordinate array + mda_to_cx = {} + crd = tinyarray.array((0.0, 0.0, 0.0)) + + for atom in u.atoms: + sn = atom.id + 1 if hasattr(atom, 'id') else atom.index + 1 + el = elements[atom.index] + r = cx_residues[atom.resindex] + + a = add_atom(name=atom.name, element=el, residue=r, loc=crd, serial_number=sn) + mda_to_cx[atom.index] = a + + # PASS 3: Connect the bonds using the mapped indices + if hasattr(u, 'bonds') and len(u.bonds) > 0: + bonds_indices = u.bonds.to_indices() + for i1, i2 in bonds_indices: + try: + add_bond(mda_to_cx[i1], mda_to_cx[i2]) + except KeyError: + pass + + return s diff --git a/src/bundles/mdanalysis/test-data/chimera_test.pdb b/src/bundles/mdanalysis/test-data/chimera_test.pdb new file mode 100644 index 0000000000..922630e9d1 --- /dev/null +++ b/src/bundles/mdanalysis/test-data/chimera_test.pdb @@ -0,0 +1,4482 @@ +HELIX 1 1 GLY A 60 MET A 68 1 9 +HELIX 2 2 VAL A 91 ILE A 97 1 7 +HELIX 3 3 ILE A 112 ARG A 117 1 6 +HELIX 4 4 MET A 125 GLU A 134 1 10 +HELIX 5 5 TYR A 138 LYS A 143 1 6 +HELIX 6 6 GLN A 147 ASP A 149 1 3 +HELIX 7 7 GLY A 161 VAL A 174 1 14 +HELIX 8 8 SER A 193 ALA A 204 1 12 +HELIX 9 9 LEU A 217 ASN A 222 1 6 +HELIX 10 10 HIS A 240 GLU A 246 1 7 +HELIX 11 11 ILE A 249 VAL A 254 1 6 +SHEET 1 1 1 LEU A 20 LYS A 23 0 +SHEET 2 2 1 ILE A 25 PHE A 27 0 +SHEET 3 3 1 LEU A 38 LEU A 41 0 +SHEET 4 4 1 LEU A 43 VAL A 45 0 +SHEET 5 5 1 THR A 50 GLY A 55 0 +SHEET 6 6 1 MET A 78 ILE A 81 0 +SHEET 7 7 1 ILE A 98 SER A 102 0 +SHEET 8 8 1 ILE A 179 ASP A 183 0 +SHEET 9 9 1 THR A 209 ILE A 213 0 +SHEET 10 10 1 VAL A 225 PHE A 229 0 +SHEET 11 11 1 ILE A 234 GLY A 238 0 +ATOM 1 N PRO A 1 41.240 59.270 74.610 1.00 0.00 N +ATOM 2 H1 PRO A 1 41.420 59.700 75.510 1.00 0.00 H +ATOM 3 H2 PRO A 1 41.330 60.010 73.930 1.00 0.00 H +ATOM 4 CA PRO A 1 42.280 58.340 74.110 1.00 0.00 C +ATOM 5 HA PRO A 1 42.610 57.700 74.920 1.00 0.00 H +ATOM 6 CB PRO A 1 41.600 57.450 73.150 1.00 0.00 C +ATOM 7 HB1 PRO A 1 41.390 57.870 72.160 1.00 0.00 H +ATOM 8 HB2 PRO A 1 42.150 56.520 73.080 1.00 0.00 H +ATOM 9 CG PRO A 1 40.280 57.300 73.770 1.00 0.00 C +ATOM 10 HG1 PRO A 1 39.590 56.860 73.050 1.00 0.00 H +ATOM 11 HG2 PRO A 1 40.260 56.630 74.630 1.00 0.00 H +ATOM 12 CD PRO A 1 39.940 58.680 74.330 1.00 0.00 C +ATOM 13 HD1 PRO A 1 39.470 59.270 73.550 1.00 0.00 H +ATOM 14 HD2 PRO A 1 39.110 58.610 75.050 1.00 0.00 H +ATOM 15 C PRO A 1 43.420 59.160 73.570 1.00 0.00 C +ATOM 16 O PRO A 1 43.120 60.140 72.940 1.00 0.00 O +ATOM 17 N SER A 2 44.670 58.810 73.840 1.00 0.00 N +ATOM 18 H SER A 2 44.760 58.040 74.490 1.00 0.00 H +ATOM 19 CA SER A 2 45.890 59.350 73.290 1.00 0.00 C +ATOM 20 HA SER A 2 46.010 60.380 73.630 1.00 0.00 H +ATOM 21 CB SER A 2 47.030 58.600 73.890 1.00 0.00 C +ATOM 22 HB1 SER A 2 46.880 57.610 73.470 1.00 0.00 H +ATOM 23 HB2 SER A 2 48.000 59.060 73.690 1.00 0.00 H +ATOM 24 OG SER A 2 46.870 58.670 75.370 1.00 0.00 O +ATOM 25 HG SER A 2 46.640 59.550 75.590 1.00 0.00 H +ATOM 26 C SER A 2 46.000 59.460 71.750 1.00 0.00 C +ATOM 27 O SER A 2 46.510 60.450 71.220 1.00 0.00 O +ATOM 28 N ILE A 3 45.560 58.440 71.030 1.00 0.00 N +ATOM 29 H ILE A 3 45.200 57.580 71.440 1.00 0.00 H +ATOM 30 CA ILE A 3 45.640 58.410 69.630 1.00 0.00 C +ATOM 31 HA ILE A 3 46.030 59.360 69.240 1.00 0.00 H +ATOM 32 CB ILE A 3 46.550 57.350 69.140 1.00 0.00 C +ATOM 33 HB ILE A 3 46.050 56.390 69.280 1.00 0.00 H +ATOM 34 CG1 ILE A 3 47.910 57.150 69.930 1.00 0.00 C +ATOM 35 HG11 ILE A 3 48.670 57.900 69.690 1.00 0.00 H +ATOM 36 HG12 ILE A 3 47.770 57.210 71.000 1.00 0.00 H +ATOM 37 CG2 ILE A 3 46.870 57.550 67.600 1.00 0.00 C +ATOM 38 HG21 ILE A 3 47.550 58.360 67.340 1.00 0.00 H +ATOM 39 HG22 ILE A 3 47.350 56.670 67.170 1.00 0.00 H +ATOM 40 HG23 ILE A 3 45.940 57.890 67.150 1.00 0.00 H +ATOM 41 CD ILE A 3 48.620 55.820 69.590 1.00 0.00 C +ATOM 42 HD1 ILE A 3 47.930 54.990 69.770 1.00 0.00 H +ATOM 43 HD2 ILE A 3 48.940 55.680 68.550 1.00 0.00 H +ATOM 44 HD3 ILE A 3 49.560 55.620 70.110 1.00 0.00 H +ATOM 45 C ILE A 3 44.160 58.290 69.200 1.00 0.00 C +ATOM 46 O ILE A 3 43.760 57.150 68.900 1.00 0.00 O +ATOM 47 N ASP A 4 43.400 59.400 69.270 1.00 0.00 N +ATOM 48 H ASP A 4 43.870 60.270 69.470 1.00 0.00 H +ATOM 49 CA ASP A 4 41.970 59.400 68.990 1.00 0.00 C +ATOM 50 HA ASP A 4 41.480 58.500 69.380 1.00 0.00 H +ATOM 51 CB ASP A 4 41.240 60.590 69.540 1.00 0.00 C +ATOM 52 HB1 ASP A 4 41.750 60.870 70.480 1.00 0.00 H +ATOM 53 HB2 ASP A 4 41.510 61.390 68.850 1.00 0.00 H +ATOM 54 CG ASP A 4 39.710 60.490 69.830 1.00 0.00 C +ATOM 55 OD1 ASP A 4 38.920 60.010 68.930 1.00 0.00 O +ATOM 56 OD2 ASP A 4 39.310 60.780 70.970 1.00 0.00 O +ATOM 57 C ASP A 4 41.760 59.380 67.460 1.00 0.00 C +ATOM 58 O ASP A 4 42.330 60.210 66.790 1.00 0.00 O +ATOM 59 N SER A 5 40.870 58.540 66.860 1.00 0.00 N +ATOM 60 H SER A 5 40.320 57.960 67.490 1.00 0.00 H +ATOM 61 CA SER A 5 40.530 58.520 65.460 1.00 0.00 C +ATOM 62 HA SER A 5 41.480 58.470 64.940 1.00 0.00 H +ATOM 63 CB SER A 5 39.800 57.130 65.180 1.00 0.00 C +ATOM 64 HB1 SER A 5 39.600 57.020 64.110 1.00 0.00 H +ATOM 65 HB2 SER A 5 40.480 56.320 65.460 1.00 0.00 H +ATOM 66 OG SER A 5 38.560 56.970 65.820 1.00 0.00 O +ATOM 67 HG SER A 5 38.650 57.180 66.740 1.00 0.00 H +ATOM 68 C SER A 5 39.630 59.800 65.030 1.00 0.00 C +ATOM 69 O SER A 5 39.540 60.130 63.830 1.00 0.00 O +ATOM 70 N PHE A 6 39.140 60.520 66.020 1.00 0.00 N +ATOM 71 H PHE A 6 39.210 60.230 66.980 1.00 0.00 H +ATOM 72 CA PHE A 6 38.460 61.810 65.810 1.00 0.00 C +ATOM 73 HA PHE A 6 38.640 62.270 64.850 1.00 0.00 H +ATOM 74 CB PHE A 6 36.950 61.700 65.990 1.00 0.00 C +ATOM 75 HB1 PHE A 6 36.730 61.160 66.910 1.00 0.00 H +ATOM 76 HB2 PHE A 6 36.600 62.680 66.290 1.00 0.00 H +ATOM 77 CG PHE A 6 36.170 61.160 64.770 1.00 0.00 C +ATOM 78 CD1 PHE A 6 35.950 62.080 63.700 1.00 0.00 C +ATOM 79 HD1 PHE A 6 36.290 63.100 63.820 1.00 0.00 H +ATOM 80 CD2 PHE A 6 35.670 59.820 64.730 1.00 0.00 C +ATOM 81 HD2 PHE A 6 35.780 59.240 65.620 1.00 0.00 H +ATOM 82 CE1 PHE A 6 35.180 61.630 62.550 1.00 0.00 C +ATOM 83 HE1 PHE A 6 35.000 62.250 61.690 1.00 0.00 H +ATOM 84 CE2 PHE A 6 35.010 59.430 63.600 1.00 0.00 C +ATOM 85 HE2 PHE A 6 34.670 58.410 63.620 1.00 0.00 H +ATOM 86 CZ PHE A 6 34.770 60.290 62.510 1.00 0.00 C +ATOM 87 HZ PHE A 6 34.410 59.900 61.580 1.00 0.00 H +ATOM 88 C PHE A 6 39.170 62.940 66.670 1.00 0.00 C +ATOM 89 O PHE A 6 38.570 63.580 67.430 1.00 0.00 O +ATOM 90 N SER A 7 40.500 63.130 66.520 1.00 0.00 N +ATOM 91 H SER A 7 40.960 62.530 65.840 1.00 0.00 H +ATOM 92 CA SER A 7 41.480 64.040 67.040 1.00 0.00 C +ATOM 93 HA SER A 7 41.550 63.850 68.110 1.00 0.00 H +ATOM 94 CB SER A 7 42.820 63.660 66.500 1.00 0.00 C +ATOM 95 HB1 SER A 7 43.560 64.320 66.940 1.00 0.00 H +ATOM 96 HB2 SER A 7 42.950 62.620 66.810 1.00 0.00 H +ATOM 97 OG SER A 7 42.840 63.700 65.110 1.00 0.00 O +ATOM 98 HG SER A 7 42.380 64.530 65.000 1.00 0.00 H +ATOM 99 C SER A 7 41.020 65.510 66.890 1.00 0.00 C +ATOM 100 O SER A 7 40.610 65.920 65.840 1.00 0.00 O +ATOM 101 N LYS A 8 40.900 66.270 67.990 1.00 0.00 N +ATOM 102 H LYS A 8 41.180 65.920 68.890 1.00 0.00 H +ATOM 103 CA LYS A 8 40.350 67.580 68.060 1.00 0.00 C +ATOM 104 HA LYS A 8 40.350 68.210 67.180 1.00 0.00 H +ATOM 105 CB LYS A 8 38.860 67.530 68.520 1.00 0.00 C +ATOM 106 HB1 LYS A 8 38.840 67.000 69.480 1.00 0.00 H +ATOM 107 HB2 LYS A 8 38.520 68.530 68.800 1.00 0.00 H +ATOM 108 CG LYS A 8 37.830 67.030 67.480 1.00 0.00 C +ATOM 109 HG1 LYS A 8 37.770 67.700 66.630 1.00 0.00 H +ATOM 110 HG2 LYS A 8 38.210 66.070 67.120 1.00 0.00 H +ATOM 111 CD LYS A 8 36.470 66.940 68.130 1.00 0.00 C +ATOM 112 HD1 LYS A 8 36.630 66.410 69.080 1.00 0.00 H +ATOM 113 HD2 LYS A 8 36.130 67.930 68.400 1.00 0.00 H +ATOM 114 CE LYS A 8 35.360 66.220 67.300 1.00 0.00 C +ATOM 115 HE1 LYS A 8 35.380 66.500 66.250 1.00 0.00 H +ATOM 116 HE2 LYS A 8 35.640 65.180 67.210 1.00 0.00 H +ATOM 117 NZ LYS A 8 34.020 66.290 67.870 1.00 0.00 N +ATOM 118 HZ1 LYS A 8 34.010 66.000 68.840 1.00 0.00 H +ATOM 119 HZ2 LYS A 8 33.700 67.250 67.820 1.00 0.00 H +ATOM 120 HZ3 LYS A 8 33.380 65.800 67.260 1.00 0.00 H +ATOM 121 C LYS A 8 41.200 68.470 69.010 1.00 0.00 C +ATOM 122 O LYS A 8 40.740 69.490 69.490 1.00 0.00 O +ATOM 123 N SER A 9 42.510 68.150 69.160 1.00 0.00 N +ATOM 124 H SER A 9 42.850 67.350 68.640 1.00 0.00 H +ATOM 125 CA SER A 9 43.560 68.670 70.050 1.00 0.00 C +ATOM 126 HA SER A 9 43.210 69.700 69.930 1.00 0.00 H +ATOM 127 CB SER A 9 43.400 68.270 71.580 1.00 0.00 C +ATOM 128 HB1 SER A 9 44.170 68.720 72.210 1.00 0.00 H +ATOM 129 HB2 SER A 9 42.380 68.530 71.860 1.00 0.00 H +ATOM 130 OG SER A 9 43.640 66.900 71.910 1.00 0.00 O +ATOM 131 HG SER A 9 42.820 66.430 71.830 1.00 0.00 H +ATOM 132 C SER A 9 44.930 68.630 69.460 1.00 0.00 C +ATOM 133 O SER A 9 45.900 68.570 70.190 1.00 0.00 O +ATOM 134 N GLY A 10 44.990 68.640 68.180 1.00 0.00 N +ATOM 135 H GLY A 10 44.200 68.620 67.570 1.00 0.00 H +ATOM 136 CA GLY A 10 46.270 68.400 67.440 1.00 0.00 C +ATOM 137 HA1 GLY A 10 47.110 68.300 68.120 1.00 0.00 H +ATOM 138 HA2 GLY A 10 46.250 67.450 66.920 1.00 0.00 H +ATOM 139 C GLY A 10 46.560 69.540 66.500 1.00 0.00 C +ATOM 140 O GLY A 10 45.580 70.160 66.020 1.00 0.00 O +ATOM 141 N HIS A 11 47.850 69.750 66.070 1.00 0.00 N +ATOM 142 H HIS A 11 48.520 69.130 66.500 1.00 0.00 H +ATOM 143 CA HIS A 11 48.220 70.710 65.040 1.00 0.00 C +ATOM 144 HA HIS A 11 47.680 71.620 65.300 1.00 0.00 H +ATOM 145 CB HIS A 11 49.780 70.960 65.160 1.00 0.00 C +ATOM 146 HB1 HIS A 11 50.270 69.990 65.000 1.00 0.00 H +ATOM 147 HB2 HIS A 11 50.060 71.660 64.370 1.00 0.00 H +ATOM 148 CG HIS A 11 50.270 71.470 66.470 1.00 0.00 C +ATOM 149 ND1 HIS A 11 49.760 72.480 67.250 1.00 0.00 N +ATOM 150 HD1 HIS A 11 48.780 72.740 67.290 1.00 0.00 H +ATOM 151 CD2 HIS A 11 51.450 71.200 67.090 1.00 0.00 C +ATOM 152 HD2 HIS A 11 52.190 70.460 66.860 1.00 0.00 H +ATOM 153 CE1 HIS A 11 50.480 72.570 68.340 1.00 0.00 C +ATOM 154 HE1 HIS A 11 50.210 73.210 69.170 1.00 0.00 H +ATOM 155 NE2 HIS A 11 51.620 71.910 68.230 1.00 0.00 N +ATOM 156 C HIS A 11 47.790 70.220 63.630 1.00 0.00 C +ATOM 157 O HIS A 11 47.630 69.030 63.400 1.00 0.00 O +ATOM 158 N LYS A 12 47.860 71.170 62.700 1.00 0.00 N +ATOM 159 H LYS A 12 48.050 72.090 63.060 1.00 0.00 H +ATOM 160 CA LYS A 12 47.670 71.010 61.240 1.00 0.00 C +ATOM 161 HA LYS A 12 47.890 70.020 60.830 1.00 0.00 H +ATOM 162 CB LYS A 12 46.100 71.160 60.910 1.00 0.00 C +ATOM 163 HB1 LYS A 12 45.620 70.800 61.810 1.00 0.00 H +ATOM 164 HB2 LYS A 12 45.910 72.220 60.790 1.00 0.00 H +ATOM 165 CG LYS A 12 45.530 70.530 59.550 1.00 0.00 C +ATOM 166 HG1 LYS A 12 45.840 69.490 59.380 1.00 0.00 H +ATOM 167 HG2 LYS A 12 44.430 70.510 59.510 1.00 0.00 H +ATOM 168 CD LYS A 12 45.920 71.420 58.330 1.00 0.00 C +ATOM 169 HD1 LYS A 12 45.460 72.390 58.480 1.00 0.00 H +ATOM 170 HD2 LYS A 12 47.010 71.310 58.380 1.00 0.00 H +ATOM 171 CE LYS A 12 45.600 70.770 56.920 1.00 0.00 C +ATOM 172 HE1 LYS A 12 45.880 69.720 56.950 1.00 0.00 H +ATOM 173 HE2 LYS A 12 44.530 70.750 56.730 1.00 0.00 H +ATOM 174 NZ LYS A 12 46.190 71.430 55.720 1.00 0.00 N +ATOM 175 HZ1 LYS A 12 46.250 70.730 54.990 1.00 0.00 H +ATOM 176 HZ2 LYS A 12 45.780 72.280 55.390 1.00 0.00 H +ATOM 177 HZ3 LYS A 12 47.180 71.520 55.890 1.00 0.00 H +ATOM 178 C LYS A 12 48.720 71.900 60.580 1.00 0.00 C +ATOM 179 O LYS A 12 48.340 72.860 59.920 1.00 0.00 O +ATOM 180 N PRO A 13 50.030 71.610 60.820 1.00 0.00 N +ATOM 181 CA PRO A 13 51.050 72.470 60.210 1.00 0.00 C +ATOM 182 HA PRO A 13 50.990 73.460 60.660 1.00 0.00 H +ATOM 183 CB PRO A 13 52.380 71.900 60.770 1.00 0.00 C +ATOM 184 HB1 PRO A 13 53.250 71.820 60.120 1.00 0.00 H +ATOM 185 HB2 PRO A 13 52.690 72.540 61.590 1.00 0.00 H +ATOM 186 CG PRO A 13 52.020 70.520 61.320 1.00 0.00 C +ATOM 187 HG1 PRO A 13 52.450 69.820 60.600 1.00 0.00 H +ATOM 188 HG2 PRO A 13 52.630 70.260 62.190 1.00 0.00 H +ATOM 189 CD PRO A 13 50.560 70.430 61.520 1.00 0.00 C +ATOM 190 HD1 PRO A 13 50.100 69.500 61.190 1.00 0.00 H +ATOM 191 HD2 PRO A 13 50.370 70.440 62.600 1.00 0.00 H +ATOM 192 C PRO A 13 51.180 72.360 58.700 1.00 0.00 C +ATOM 193 O PRO A 13 50.890 71.300 58.100 1.00 0.00 O +ATOM 194 N ASP A 14 51.670 73.420 58.080 1.00 0.00 N +ATOM 195 H ASP A 14 52.020 74.140 58.680 1.00 0.00 H +ATOM 196 CA ASP A 14 52.060 73.510 56.660 1.00 0.00 C +ATOM 197 HA ASP A 14 51.520 72.710 56.150 1.00 0.00 H +ATOM 198 CB ASP A 14 51.620 74.920 56.130 1.00 0.00 C +ATOM 199 HB1 ASP A 14 51.790 75.750 56.810 1.00 0.00 H +ATOM 200 HB2 ASP A 14 52.100 75.370 55.260 1.00 0.00 H +ATOM 201 CG ASP A 14 50.190 74.920 55.800 1.00 0.00 C +ATOM 202 OD1 ASP A 14 49.700 73.920 55.320 1.00 0.00 O +ATOM 203 OD2 ASP A 14 49.500 75.920 56.140 1.00 0.00 O +ATOM 204 C ASP A 14 53.540 73.360 56.480 1.00 0.00 C +ATOM 205 O ASP A 14 54.370 73.580 57.380 1.00 0.00 O +ATOM 206 N ASN A 15 53.900 73.000 55.200 1.00 0.00 N +ATOM 207 H ASN A 15 53.240 72.920 54.450 1.00 0.00 H +ATOM 208 CA ASN A 15 55.330 72.710 54.780 1.00 0.00 C +ATOM 209 HA ASN A 15 55.260 72.830 53.690 1.00 0.00 H +ATOM 210 CB ASN A 15 56.370 73.740 55.120 1.00 0.00 C +ATOM 211 HB1 ASN A 15 56.710 73.570 56.150 1.00 0.00 H +ATOM 212 HB2 ASN A 15 57.280 73.520 54.560 1.00 0.00 H +ATOM 213 CG ASN A 15 56.070 75.230 54.840 1.00 0.00 C +ATOM 214 OD1 ASN A 15 55.590 75.510 53.740 1.00 0.00 O +ATOM 215 ND2 ASN A 15 56.210 76.170 55.830 1.00 0.00 N +ATOM 216 HD21 ASN A 15 56.500 75.920 56.760 1.00 0.00 H +ATOM 217 HD22 ASN A 15 56.030 77.130 55.560 1.00 0.00 H +ATOM 218 C ASN A 15 55.820 71.310 55.010 1.00 0.00 C +ATOM 219 O ASN A 15 57.000 70.970 54.740 1.00 0.00 O +ATOM 220 N ILE A 16 54.990 70.460 55.590 1.00 0.00 N +ATOM 221 H ILE A 16 54.000 70.680 55.540 1.00 0.00 H +ATOM 222 CA ILE A 16 55.310 69.060 55.860 1.00 0.00 C +ATOM 223 HA ILE A 16 56.340 69.080 56.220 1.00 0.00 H +ATOM 224 CB ILE A 16 54.240 68.440 56.820 1.00 0.00 C +ATOM 225 HB ILE A 16 53.280 68.470 56.280 1.00 0.00 H +ATOM 226 CG1 ILE A 16 54.050 69.190 58.140 1.00 0.00 C +ATOM 227 HG11 ILE A 16 53.510 70.110 57.910 1.00 0.00 H +ATOM 228 HG12 ILE A 16 53.230 68.760 58.700 1.00 0.00 H +ATOM 229 CG2 ILE A 16 54.440 66.910 57.190 1.00 0.00 C +ATOM 230 HG21 ILE A 16 53.620 66.650 57.870 1.00 0.00 H +ATOM 231 HG22 ILE A 16 54.610 66.290 56.320 1.00 0.00 H +ATOM 232 HG23 ILE A 16 55.290 66.870 57.870 1.00 0.00 H +ATOM 233 CD ILE A 16 55.310 69.510 59.040 1.00 0.00 C +ATOM 234 HD1 ILE A 16 55.270 70.450 59.590 1.00 0.00 H +ATOM 235 HD2 ILE A 16 55.560 68.680 59.690 1.00 0.00 H +ATOM 236 HD3 ILE A 16 56.190 69.660 58.390 1.00 0.00 H +ATOM 237 C ILE A 16 55.200 68.350 54.500 1.00 0.00 C +ATOM 238 O ILE A 16 54.090 68.340 53.940 1.00 0.00 O +ATOM 239 N GLN A 17 56.250 67.640 53.970 1.00 0.00 N +ATOM 240 H GLN A 17 57.100 67.490 54.510 1.00 0.00 H +ATOM 241 CA GLN A 17 56.340 67.090 52.660 1.00 0.00 C +ATOM 242 HA GLN A 17 55.380 67.070 52.140 1.00 0.00 H +ATOM 243 CB GLN A 17 57.270 67.860 51.800 1.00 0.00 C +ATOM 244 HB1 GLN A 17 58.240 67.750 52.310 1.00 0.00 H +ATOM 245 HB2 GLN A 17 57.330 67.360 50.830 1.00 0.00 H +ATOM 246 CG GLN A 17 56.980 69.380 51.630 1.00 0.00 C +ATOM 247 HG1 GLN A 17 56.990 69.830 52.620 1.00 0.00 H +ATOM 248 HG2 GLN A 17 57.880 69.840 51.220 1.00 0.00 H +ATOM 249 CD GLN A 17 55.720 69.730 50.810 1.00 0.00 C +ATOM 250 OE1 GLN A 17 54.620 69.330 51.170 1.00 0.00 O +ATOM 251 NE2 GLN A 17 55.900 70.480 49.790 1.00 0.00 N +ATOM 252 HE21 GLN A 17 56.810 70.770 49.460 1.00 0.00 H +ATOM 253 HE22 GLN A 17 55.080 70.750 49.270 1.00 0.00 H +ATOM 254 C GLN A 17 56.540 65.520 52.680 1.00 0.00 C +ATOM 255 O GLN A 17 56.140 64.770 51.810 1.00 0.00 O +ATOM 256 N GLY A 18 57.200 64.980 53.740 1.00 0.00 N +ATOM 257 H GLY A 18 57.300 65.550 54.570 1.00 0.00 H +ATOM 258 CA GLY A 18 57.690 63.580 53.820 1.00 0.00 C +ATOM 259 HA1 GLY A 18 57.140 63.060 54.600 1.00 0.00 H +ATOM 260 HA2 GLY A 18 57.520 63.090 52.870 1.00 0.00 H +ATOM 261 C GLY A 18 59.190 63.360 54.160 1.00 0.00 C +ATOM 262 O GLY A 18 59.710 62.290 53.900 1.00 0.00 O +ATOM 263 N ASN A 19 59.850 64.350 54.860 1.00 0.00 N +ATOM 264 H ASN A 19 59.220 64.980 55.340 1.00 0.00 H +ATOM 265 CA ASN A 19 61.200 64.140 55.350 1.00 0.00 C +ATOM 266 HA ASN A 19 61.640 63.470 54.620 1.00 0.00 H +ATOM 267 CB ASN A 19 61.930 65.510 55.310 1.00 0.00 C +ATOM 268 HB1 ASN A 19 61.280 66.200 55.870 1.00 0.00 H +ATOM 269 HB2 ASN A 19 62.830 65.540 55.910 1.00 0.00 H +ATOM 270 CG ASN A 19 62.090 65.950 53.890 1.00 0.00 C +ATOM 271 OD1 ASN A 19 62.910 65.450 53.100 1.00 0.00 O +ATOM 272 ND2 ASN A 19 61.360 66.990 53.510 1.00 0.00 N +ATOM 273 HD21 ASN A 19 60.660 67.330 54.160 1.00 0.00 H +ATOM 274 HD22 ASN A 19 61.420 67.370 52.580 1.00 0.00 H +ATOM 275 C ASN A 19 61.190 63.460 56.760 1.00 0.00 C +ATOM 276 O ASN A 19 61.180 64.170 57.740 1.00 0.00 O +ATOM 277 N LEU A 20 61.000 62.160 56.690 1.00 0.00 N +ATOM 278 H LEU A 20 61.140 61.690 55.810 1.00 0.00 H +ATOM 279 CA LEU A 20 60.810 61.200 57.780 1.00 0.00 C +ATOM 280 HA LEU A 20 60.090 61.500 58.540 1.00 0.00 H +ATOM 281 CB LEU A 20 60.360 59.860 57.120 1.00 0.00 C +ATOM 282 HB1 LEU A 20 61.010 59.700 56.270 1.00 0.00 H +ATOM 283 HB2 LEU A 20 60.470 58.990 57.750 1.00 0.00 H +ATOM 284 CG LEU A 20 58.960 59.870 56.610 1.00 0.00 C +ATOM 285 HG LEU A 20 58.930 60.860 56.160 1.00 0.00 H +ATOM 286 CD1 LEU A 20 58.750 59.000 55.400 1.00 0.00 C +ATOM 287 HD11 LEU A 20 57.750 58.960 54.980 1.00 0.00 H +ATOM 288 HD12 LEU A 20 59.450 59.350 54.640 1.00 0.00 H +ATOM 289 HD13 LEU A 20 59.060 57.960 55.570 1.00 0.00 H +ATOM 290 CD2 LEU A 20 57.850 59.750 57.690 1.00 0.00 C +ATOM 291 HD21 LEU A 20 58.130 58.880 58.290 1.00 0.00 H +ATOM 292 HD22 LEU A 20 57.910 60.510 58.470 1.00 0.00 H +ATOM 293 HD23 LEU A 20 56.820 59.610 57.380 1.00 0.00 H +ATOM 294 C LEU A 20 62.180 60.920 58.440 1.00 0.00 C +ATOM 295 O LEU A 20 63.170 60.750 57.740 1.00 0.00 O +ATOM 296 N GLU A 21 62.110 60.780 59.740 1.00 0.00 N +ATOM 297 H GLU A 21 61.170 60.850 60.130 1.00 0.00 H +ATOM 298 CA GLU A 21 63.160 60.260 60.580 1.00 0.00 C +ATOM 299 HA GLU A 21 63.770 59.670 59.900 1.00 0.00 H +ATOM 300 CB GLU A 21 64.110 61.460 61.000 1.00 0.00 C +ATOM 301 HB1 GLU A 21 64.300 62.040 60.100 1.00 0.00 H +ATOM 302 HB2 GLU A 21 63.530 62.220 61.520 1.00 0.00 H +ATOM 303 CG GLU A 21 65.480 60.920 61.670 1.00 0.00 C +ATOM 304 HG1 GLU A 21 65.170 60.430 62.590 1.00 0.00 H +ATOM 305 HG2 GLU A 21 65.860 60.140 61.020 1.00 0.00 H +ATOM 306 CD GLU A 21 66.540 61.890 62.090 1.00 0.00 C +ATOM 307 OE1 GLU A 21 66.220 63.120 62.410 1.00 0.00 O +ATOM 308 OE2 GLU A 21 67.670 61.480 62.210 1.00 0.00 O +ATOM 309 C GLU A 21 62.540 59.370 61.690 1.00 0.00 C +ATOM 310 O GLU A 21 61.520 59.770 62.230 1.00 0.00 O +ATOM 311 N PHE A 22 63.220 58.270 61.940 1.00 0.00 N +ATOM 312 H PHE A 22 64.040 58.040 61.400 1.00 0.00 H +ATOM 313 CA PHE A 22 63.110 57.400 63.110 1.00 0.00 C +ATOM 314 HA PHE A 22 62.330 57.850 63.720 1.00 0.00 H +ATOM 315 CB PHE A 22 62.860 55.920 62.620 1.00 0.00 C +ATOM 316 HB1 PHE A 22 63.290 55.770 61.620 1.00 0.00 H +ATOM 317 HB2 PHE A 22 63.300 55.140 63.240 1.00 0.00 H +ATOM 318 CG PHE A 22 61.420 55.570 62.420 1.00 0.00 C +ATOM 319 CD1 PHE A 22 60.710 56.120 61.390 1.00 0.00 C +ATOM 320 HD1 PHE A 22 61.110 56.900 60.740 1.00 0.00 H +ATOM 321 CD2 PHE A 22 60.690 54.590 63.210 1.00 0.00 C +ATOM 322 HD2 PHE A 22 61.070 54.020 64.040 1.00 0.00 H +ATOM 323 CE1 PHE A 22 59.380 55.760 61.060 1.00 0.00 C +ATOM 324 HE1 PHE A 22 58.970 56.290 60.210 1.00 0.00 H +ATOM 325 CE2 PHE A 22 59.390 54.160 62.820 1.00 0.00 C +ATOM 326 HE2 PHE A 22 58.920 53.470 63.510 1.00 0.00 H +ATOM 327 CZ PHE A 22 58.710 54.680 61.740 1.00 0.00 C +ATOM 328 HZ PHE A 22 57.680 54.440 61.540 1.00 0.00 H +ATOM 329 C PHE A 22 64.500 57.470 63.820 1.00 0.00 C +ATOM 330 O PHE A 22 65.490 57.500 63.080 1.00 0.00 O +ATOM 331 N LYS A 23 64.560 57.370 65.130 1.00 0.00 N +ATOM 332 H LYS A 23 63.700 57.240 65.660 1.00 0.00 H +ATOM 333 CA LYS A 23 65.860 57.560 65.870 1.00 0.00 C +ATOM 334 HA LYS A 23 66.560 56.900 65.350 1.00 0.00 H +ATOM 335 CB LYS A 23 66.350 59.040 65.800 1.00 0.00 C +ATOM 336 HB1 LYS A 23 65.960 59.500 64.890 1.00 0.00 H +ATOM 337 HB2 LYS A 23 65.920 59.580 66.640 1.00 0.00 H +ATOM 338 CG LYS A 23 67.860 59.330 65.960 1.00 0.00 C +ATOM 339 HG1 LYS A 23 68.200 58.840 66.870 1.00 0.00 H +ATOM 340 HG2 LYS A 23 68.340 58.770 65.150 1.00 0.00 H +ATOM 341 CD LYS A 23 68.210 60.830 65.800 1.00 0.00 C +ATOM 342 HD1 LYS A 23 67.650 61.220 64.950 1.00 0.00 H +ATOM 343 HD2 LYS A 23 67.940 61.470 66.640 1.00 0.00 H +ATOM 344 CE LYS A 23 69.700 61.120 65.610 1.00 0.00 C +ATOM 345 HE1 LYS A 23 70.250 60.840 66.510 1.00 0.00 H +ATOM 346 HE2 LYS A 23 70.140 60.580 64.760 1.00 0.00 H +ATOM 347 NZ LYS A 23 69.860 62.540 65.330 1.00 0.00 N +ATOM 348 HZ1 LYS A 23 69.340 62.800 64.510 1.00 0.00 H +ATOM 349 HZ2 LYS A 23 69.550 63.210 66.030 1.00 0.00 H +ATOM 350 HZ3 LYS A 23 70.830 62.740 65.210 1.00 0.00 H +ATOM 351 C LYS A 23 65.700 56.970 67.230 1.00 0.00 C +ATOM 352 O LYS A 23 64.810 57.360 67.960 1.00 0.00 O +ATOM 353 N ASN A 24 66.520 55.930 67.550 1.00 0.00 N +ATOM 354 H ASN A 24 67.230 55.720 66.870 1.00 0.00 H +ATOM 355 CA ASN A 24 66.630 55.320 68.920 1.00 0.00 C +ATOM 356 HA ASN A 24 67.510 54.680 68.870 1.00 0.00 H +ATOM 357 CB ASN A 24 66.920 56.420 69.940 1.00 0.00 C +ATOM 358 HB1 ASN A 24 67.690 57.130 69.670 1.00 0.00 H +ATOM 359 HB2 ASN A 24 66.000 56.960 70.200 1.00 0.00 H +ATOM 360 CG ASN A 24 67.600 55.880 71.170 1.00 0.00 C +ATOM 361 OD1 ASN A 24 68.650 55.260 71.150 1.00 0.00 O +ATOM 362 ND2 ASN A 24 66.920 56.210 72.340 1.00 0.00 N +ATOM 363 HD21 ASN A 24 65.990 56.600 72.330 1.00 0.00 H +ATOM 364 HD22 ASN A 24 67.140 55.810 73.250 1.00 0.00 H +ATOM 365 C ASN A 24 65.430 54.440 69.260 1.00 0.00 C +ATOM 366 O ASN A 24 65.230 54.160 70.440 1.00 0.00 O +ATOM 367 N ILE A 25 64.670 53.990 68.270 1.00 0.00 N +ATOM 368 H ILE A 25 64.820 54.320 67.320 1.00 0.00 H +ATOM 369 CA ILE A 25 63.470 53.260 68.540 1.00 0.00 C +ATOM 370 HA ILE A 25 62.960 53.670 69.420 1.00 0.00 H +ATOM 371 CB ILE A 25 62.550 53.410 67.300 1.00 0.00 C +ATOM 372 HB ILE A 25 63.170 53.030 66.490 1.00 0.00 H +ATOM 373 CG1 ILE A 25 62.200 54.880 66.910 1.00 0.00 C +ATOM 374 HG11 ILE A 25 63.090 55.490 67.090 1.00 0.00 H +ATOM 375 HG12 ILE A 25 62.070 55.040 65.840 1.00 0.00 H +ATOM 376 CG2 ILE A 25 61.260 52.550 67.250 1.00 0.00 C +ATOM 377 HG21 ILE A 25 61.480 51.490 67.430 1.00 0.00 H +ATOM 378 HG22 ILE A 25 60.640 52.840 68.100 1.00 0.00 H +ATOM 379 HG23 ILE A 25 60.700 52.640 66.340 1.00 0.00 H +ATOM 380 CD ILE A 25 61.030 55.540 67.670 1.00 0.00 C +ATOM 381 HD1 ILE A 25 60.080 55.140 67.310 1.00 0.00 H +ATOM 382 HD2 ILE A 25 61.110 55.460 68.750 1.00 0.00 H +ATOM 383 HD3 ILE A 25 61.000 56.610 67.450 1.00 0.00 H +ATOM 384 C ILE A 25 63.850 51.730 68.740 1.00 0.00 C +ATOM 385 O ILE A 25 64.190 50.910 67.840 1.00 0.00 O +ATOM 386 N HIS A 26 63.770 51.280 69.940 1.00 0.00 N +ATOM 387 H HIS A 26 63.670 51.960 70.680 1.00 0.00 H +ATOM 388 CA HIS A 26 63.620 49.920 70.420 1.00 0.00 C +ATOM 389 HA HIS A 26 64.200 49.280 69.760 1.00 0.00 H +ATOM 390 CB HIS A 26 64.060 49.940 71.910 1.00 0.00 C +ATOM 391 HB1 HIS A 26 65.160 49.980 71.890 1.00 0.00 H +ATOM 392 HB2 HIS A 26 63.760 50.860 72.420 1.00 0.00 H +ATOM 393 CG HIS A 26 63.560 48.670 72.570 1.00 0.00 C +ATOM 394 ND1 HIS A 26 62.360 48.670 73.290 1.00 0.00 N +ATOM 395 CD2 HIS A 26 64.180 47.460 72.720 1.00 0.00 C +ATOM 396 HD2 HIS A 26 65.120 47.080 72.370 1.00 0.00 H +ATOM 397 CE1 HIS A 26 62.280 47.450 73.860 1.00 0.00 C +ATOM 398 HE1 HIS A 26 61.460 47.030 74.430 1.00 0.00 H +ATOM 399 NE2 HIS A 26 63.340 46.700 73.560 1.00 0.00 N +ATOM 400 HE2 HIS A 26 63.470 45.740 73.860 1.00 0.00 H +ATOM 401 C HIS A 26 62.120 49.630 70.350 1.00 0.00 C +ATOM 402 O HIS A 26 61.390 50.630 70.420 1.00 0.00 O +ATOM 403 N PHE A 27 61.610 48.430 70.190 1.00 0.00 N +ATOM 404 H PHE A 27 62.270 47.690 70.390 1.00 0.00 H +ATOM 405 CA PHE A 27 60.150 48.150 70.310 1.00 0.00 C +ATOM 406 HA PHE A 27 59.810 48.860 71.070 1.00 0.00 H +ATOM 407 CB PHE A 27 59.450 48.640 69.020 1.00 0.00 C +ATOM 408 HB1 PHE A 27 59.890 49.590 68.690 1.00 0.00 H +ATOM 409 HB2 PHE A 27 59.750 48.020 68.180 1.00 0.00 H +ATOM 410 CG PHE A 27 57.960 48.720 69.100 1.00 0.00 C +ATOM 411 CD1 PHE A 27 57.420 49.960 69.460 1.00 0.00 C +ATOM 412 HD1 PHE A 27 58.110 50.730 69.750 1.00 0.00 H +ATOM 413 CD2 PHE A 27 57.120 47.600 68.790 1.00 0.00 C +ATOM 414 HD2 PHE A 27 57.490 46.660 68.390 1.00 0.00 H +ATOM 415 CE1 PHE A 27 55.990 50.110 69.490 1.00 0.00 C +ATOM 416 HE1 PHE A 27 55.520 51.030 69.750 1.00 0.00 H +ATOM 417 CE2 PHE A 27 55.700 47.790 68.830 1.00 0.00 C +ATOM 418 HE2 PHE A 27 55.020 47.040 68.470 1.00 0.00 H +ATOM 419 CZ PHE A 27 55.180 49.040 69.180 1.00 0.00 C +ATOM 420 HZ PHE A 27 54.110 49.160 69.230 1.00 0.00 H +ATOM 421 C PHE A 27 59.940 46.650 70.700 1.00 0.00 C +ATOM 422 O PHE A 27 60.720 45.800 70.220 1.00 0.00 O +ATOM 423 N SER A 28 58.770 46.430 71.320 1.00 0.00 N +ATOM 424 H SER A 28 58.110 47.180 71.430 1.00 0.00 H +ATOM 425 CA SER A 28 58.200 45.140 71.670 1.00 0.00 C +ATOM 426 HA SER A 28 58.460 44.340 70.960 1.00 0.00 H +ATOM 427 CB SER A 28 58.600 44.550 73.080 1.00 0.00 C +ATOM 428 HB1 SER A 28 58.570 45.270 73.890 1.00 0.00 H +ATOM 429 HB2 SER A 28 58.030 43.660 73.360 1.00 0.00 H +ATOM 430 OG SER A 28 59.970 44.390 73.150 1.00 0.00 O +ATOM 431 HG SER A 28 60.270 43.820 72.450 1.00 0.00 H +ATOM 432 C SER A 28 56.690 45.290 71.550 1.00 0.00 C +ATOM 433 O SER A 28 56.190 46.420 71.830 1.00 0.00 O +ATOM 434 N TYR A 29 55.980 44.240 71.070 1.00 0.00 N +ATOM 435 H TYR A 29 56.380 43.320 71.180 1.00 0.00 H +ATOM 436 CA TYR A 29 54.540 44.250 70.760 1.00 0.00 C +ATOM 437 HA TYR A 29 54.260 45.270 70.520 1.00 0.00 H +ATOM 438 CB TYR A 29 54.120 43.210 69.680 1.00 0.00 C +ATOM 439 HB1 TYR A 29 54.730 42.340 69.910 1.00 0.00 H +ATOM 440 HB2 TYR A 29 53.090 42.880 69.780 1.00 0.00 H +ATOM 441 CG TYR A 29 54.310 43.650 68.260 1.00 0.00 C +ATOM 442 CD1 TYR A 29 53.500 44.670 67.770 1.00 0.00 C +ATOM 443 HD1 TYR A 29 52.860 45.310 68.360 1.00 0.00 H +ATOM 444 CD2 TYR A 29 55.140 42.970 67.350 1.00 0.00 C +ATOM 445 HD2 TYR A 29 55.780 42.160 67.700 1.00 0.00 H +ATOM 446 CE1 TYR A 29 53.740 45.110 66.430 1.00 0.00 C +ATOM 447 HE1 TYR A 29 53.210 45.960 66.030 1.00 0.00 H +ATOM 448 CE2 TYR A 29 55.390 43.340 66.060 1.00 0.00 C +ATOM 449 HE2 TYR A 29 55.970 42.760 65.370 1.00 0.00 H +ATOM 450 CZ TYR A 29 54.620 44.420 65.570 1.00 0.00 C +ATOM 451 OH TYR A 29 54.860 44.900 64.350 1.00 0.00 O +ATOM 452 HH TYR A 29 54.200 45.560 64.180 1.00 0.00 H +ATOM 453 C TYR A 29 53.910 43.690 72.060 1.00 0.00 C +ATOM 454 O TYR A 29 54.550 42.900 72.790 1.00 0.00 O +ATOM 455 N PRO A 30 52.670 44.120 72.420 1.00 0.00 N +ATOM 456 CA PRO A 30 51.900 43.460 73.520 1.00 0.00 C +ATOM 457 HA PRO A 30 52.210 43.860 74.490 1.00 0.00 H +ATOM 458 CB PRO A 30 50.450 43.970 73.380 1.00 0.00 C +ATOM 459 HB1 PRO A 30 49.840 43.250 72.860 1.00 0.00 H +ATOM 460 HB2 PRO A 30 50.000 44.200 74.350 1.00 0.00 H +ATOM 461 CG PRO A 30 50.660 45.250 72.530 1.00 0.00 C +ATOM 462 HG1 PRO A 30 49.900 45.310 71.760 1.00 0.00 H +ATOM 463 HG2 PRO A 30 50.810 46.180 73.090 1.00 0.00 H +ATOM 464 CD PRO A 30 51.930 45.100 71.700 1.00 0.00 C +ATOM 465 HD1 PRO A 30 51.690 44.700 70.720 1.00 0.00 H +ATOM 466 HD2 PRO A 30 52.490 46.030 71.810 1.00 0.00 H +ATOM 467 C PRO A 30 51.960 41.940 73.670 1.00 0.00 C +ATOM 468 O PRO A 30 51.920 41.400 74.800 1.00 0.00 O +ATOM 469 N SER A 31 51.860 41.230 72.560 1.00 0.00 N +ATOM 470 H SER A 31 51.890 41.630 71.630 1.00 0.00 H +ATOM 471 CA SER A 31 51.770 39.740 72.550 1.00 0.00 C +ATOM 472 HA SER A 31 51.290 39.260 73.410 1.00 0.00 H +ATOM 473 CB SER A 31 50.910 39.300 71.310 1.00 0.00 C +ATOM 474 HB1 SER A 31 50.910 38.200 71.300 1.00 0.00 H +ATOM 475 HB2 SER A 31 49.870 39.560 71.560 1.00 0.00 H +ATOM 476 OG SER A 31 51.360 39.860 70.030 1.00 0.00 O +ATOM 477 HG SER A 31 51.180 40.780 69.950 1.00 0.00 H +ATOM 478 C SER A 31 53.150 39.070 72.390 1.00 0.00 C +ATOM 479 O SER A 31 53.320 37.850 72.250 1.00 0.00 O +ATOM 480 N ARG A 32 54.260 39.800 72.510 1.00 0.00 N +ATOM 481 H ARG A 32 54.150 40.790 72.680 1.00 0.00 H +ATOM 482 CA ARG A 32 55.670 39.350 72.350 1.00 0.00 C +ATOM 483 HA ARG A 32 55.840 38.330 72.710 1.00 0.00 H +ATOM 484 CB ARG A 32 56.110 39.370 70.860 1.00 0.00 C +ATOM 485 HB1 ARG A 32 56.130 40.270 70.250 1.00 0.00 H +ATOM 486 HB2 ARG A 32 57.170 39.130 70.970 1.00 0.00 H +ATOM 487 CG ARG A 32 55.560 38.250 70.020 1.00 0.00 C +ATOM 488 HG1 ARG A 32 55.300 37.310 70.500 1.00 0.00 H +ATOM 489 HG2 ARG A 32 54.550 38.610 69.790 1.00 0.00 H +ATOM 490 CD ARG A 32 56.370 37.810 68.810 1.00 0.00 C +ATOM 491 HD1 ARG A 32 56.400 38.600 68.050 1.00 0.00 H +ATOM 492 HD2 ARG A 32 57.380 37.500 69.070 1.00 0.00 H +ATOM 493 NE ARG A 32 55.650 36.670 68.230 1.00 0.00 N +ATOM 494 HE ARG A 32 54.830 36.370 68.730 1.00 0.00 H +ATOM 495 CZ ARG A 32 56.180 35.970 67.230 1.00 0.00 C +ATOM 496 NH1 ARG A 32 57.380 36.170 66.610 1.00 0.00 N +ATOM 497 HH11 ARG A 32 57.940 36.990 66.810 1.00 0.00 H +ATOM 498 HH12 ARG A 32 57.660 35.750 65.740 1.00 0.00 H +ATOM 499 NH2 ARG A 32 55.390 35.080 66.740 1.00 0.00 N +ATOM 500 HH21 ARG A 32 54.390 35.160 66.890 1.00 0.00 H +ATOM 501 HH22 ARG A 32 55.700 34.300 66.170 1.00 0.00 H +ATOM 502 C ARG A 32 56.490 40.310 73.200 1.00 0.00 C +ATOM 503 O ARG A 32 57.370 40.990 72.620 1.00 0.00 O +ATOM 504 N LYS A 33 56.270 40.490 74.520 1.00 0.00 N +ATOM 505 H LYS A 33 55.610 39.860 74.940 1.00 0.00 H +ATOM 506 CA LYS A 33 56.700 41.740 75.250 1.00 0.00 C +ATOM 507 HA LYS A 33 56.500 42.610 74.610 1.00 0.00 H +ATOM 508 CB LYS A 33 55.810 41.830 76.570 1.00 0.00 C +ATOM 509 HB1 LYS A 33 56.110 42.650 77.220 1.00 0.00 H +ATOM 510 HB2 LYS A 33 54.790 42.170 76.360 1.00 0.00 H +ATOM 511 CG LYS A 33 55.680 40.600 77.430 1.00 0.00 C +ATOM 512 HG1 LYS A 33 55.260 39.780 76.850 1.00 0.00 H +ATOM 513 HG2 LYS A 33 56.650 40.220 77.750 1.00 0.00 H +ATOM 514 CD LYS A 33 54.880 40.840 78.780 1.00 0.00 C +ATOM 515 HD1 LYS A 33 55.560 41.410 79.430 1.00 0.00 H +ATOM 516 HD2 LYS A 33 54.010 41.440 78.510 1.00 0.00 H +ATOM 517 CE LYS A 33 54.370 39.450 79.250 1.00 0.00 C +ATOM 518 HE1 LYS A 33 53.510 39.280 78.600 1.00 0.00 H +ATOM 519 HE2 LYS A 33 55.140 38.690 79.090 1.00 0.00 H +ATOM 520 NZ LYS A 33 53.910 39.390 80.610 1.00 0.00 N +ATOM 521 HZ1 LYS A 33 53.170 40.040 80.820 1.00 0.00 H +ATOM 522 HZ2 LYS A 33 53.660 38.440 80.830 1.00 0.00 H +ATOM 523 HZ3 LYS A 33 54.580 39.590 81.350 1.00 0.00 H +ATOM 524 C LYS A 33 58.150 41.820 75.690 1.00 0.00 C +ATOM 525 O LYS A 33 58.570 42.890 76.100 1.00 0.00 O +ATOM 526 N GLU A 34 58.860 40.700 75.540 1.00 0.00 N +ATOM 527 H GLU A 34 58.400 39.970 75.000 1.00 0.00 H +ATOM 528 CA GLU A 34 60.300 40.660 75.840 1.00 0.00 C +ATOM 529 HA GLU A 34 60.690 41.690 75.880 1.00 0.00 H +ATOM 530 CB GLU A 34 60.600 39.970 77.270 1.00 0.00 C +ATOM 531 HB1 GLU A 34 60.000 39.090 77.520 1.00 0.00 H +ATOM 532 HB2 GLU A 34 61.570 39.460 77.250 1.00 0.00 H +ATOM 533 CG GLU A 34 60.680 41.000 78.350 1.00 0.00 C +ATOM 534 HG1 GLU A 34 59.690 41.370 78.570 1.00 0.00 H +ATOM 535 HG2 GLU A 34 60.950 40.390 79.200 1.00 0.00 H +ATOM 536 CD GLU A 34 61.780 42.120 78.270 1.00 0.00 C +ATOM 537 OE1 GLU A 34 61.780 42.940 79.200 1.00 0.00 O +ATOM 538 OE2 GLU A 34 62.580 42.200 77.260 1.00 0.00 O +ATOM 539 C GLU A 34 61.060 40.110 74.660 1.00 0.00 C +ATOM 540 O GLU A 34 62.120 39.480 74.810 1.00 0.00 O +ATOM 541 N VAL A 35 60.640 40.320 73.410 1.00 0.00 N +ATOM 542 H VAL A 35 59.910 41.000 73.290 1.00 0.00 H +ATOM 543 CA VAL A 35 61.350 40.030 72.150 1.00 0.00 C +ATOM 544 HA VAL A 35 62.310 39.570 72.370 1.00 0.00 H +ATOM 545 CB VAL A 35 60.510 39.040 71.280 1.00 0.00 C +ATOM 546 HB VAL A 35 59.500 39.430 71.230 1.00 0.00 H +ATOM 547 CG1 VAL A 35 61.170 38.910 69.910 1.00 0.00 C +ATOM 548 HG11 VAL A 35 60.850 39.770 69.340 1.00 0.00 H +ATOM 549 HG12 VAL A 35 62.270 38.980 69.930 1.00 0.00 H +ATOM 550 HG13 VAL A 35 60.910 37.980 69.410 1.00 0.00 H +ATOM 551 CG2 VAL A 35 60.370 37.640 71.950 1.00 0.00 C +ATOM 552 HG21 VAL A 35 59.850 37.890 72.880 1.00 0.00 H +ATOM 553 HG22 VAL A 35 59.790 36.950 71.360 1.00 0.00 H +ATOM 554 HG23 VAL A 35 61.330 37.260 72.330 1.00 0.00 H +ATOM 555 C VAL A 35 61.530 41.430 71.550 1.00 0.00 C +ATOM 556 O VAL A 35 60.650 42.130 71.190 1.00 0.00 O +ATOM 557 N GLN A 36 62.790 41.710 71.400 1.00 0.00 N +ATOM 558 H GLN A 36 63.450 40.980 71.630 1.00 0.00 H +ATOM 559 CA GLN A 36 63.240 42.950 70.850 1.00 0.00 C +ATOM 560 HA GLN A 36 62.700 43.790 71.270 1.00 0.00 H +ATOM 561 CB GLN A 36 64.790 43.160 71.010 1.00 0.00 C +ATOM 562 HB1 GLN A 36 65.350 42.240 70.820 1.00 0.00 H +ATOM 563 HB2 GLN A 36 65.130 43.840 70.230 1.00 0.00 H +ATOM 564 CG GLN A 36 65.280 43.950 72.180 1.00 0.00 C +ATOM 565 HG1 GLN A 36 66.330 44.170 72.020 1.00 0.00 H +ATOM 566 HG2 GLN A 36 64.730 44.890 72.250 1.00 0.00 H +ATOM 567 CD GLN A 36 65.270 43.280 73.610 1.00 0.00 C +ATOM 568 OE1 GLN A 36 65.360 44.010 74.610 1.00 0.00 O +ATOM 569 NE2 GLN A 36 64.940 41.950 73.730 1.00 0.00 N +ATOM 570 HE21 GLN A 36 64.680 41.410 72.920 1.00 0.00 H +ATOM 571 HE22 GLN A 36 65.000 41.480 74.620 1.00 0.00 H +ATOM 572 C GLN A 36 62.950 42.930 69.300 1.00 0.00 C +ATOM 573 O GLN A 36 63.690 42.280 68.570 1.00 0.00 O +ATOM 574 N ILE A 37 61.880 43.520 68.800 1.00 0.00 N +ATOM 575 H ILE A 37 61.300 43.920 69.520 1.00 0.00 H +ATOM 576 CA ILE A 37 61.430 43.490 67.410 1.00 0.00 C +ATOM 577 HA ILE A 37 61.640 42.490 67.010 1.00 0.00 H +ATOM 578 CB ILE A 37 59.960 43.860 67.230 1.00 0.00 C +ATOM 579 HB ILE A 37 59.860 44.930 67.410 1.00 0.00 H +ATOM 580 CG1 ILE A 37 59.020 43.080 68.250 1.00 0.00 C +ATOM 581 HG11 ILE A 37 59.050 43.470 69.270 1.00 0.00 H +ATOM 582 HG12 ILE A 37 58.030 43.350 67.870 1.00 0.00 H +ATOM 583 CG2 ILE A 37 59.380 43.700 65.800 1.00 0.00 C +ATOM 584 HG21 ILE A 37 59.910 44.220 65.000 1.00 0.00 H +ATOM 585 HG22 ILE A 37 59.500 42.660 65.500 1.00 0.00 H +ATOM 586 HG23 ILE A 37 58.310 43.910 65.730 1.00 0.00 H +ATOM 587 CD ILE A 37 59.250 41.560 68.180 1.00 0.00 C +ATOM 588 HD1 ILE A 37 58.700 41.090 69.000 1.00 0.00 H +ATOM 589 HD2 ILE A 37 58.810 41.270 67.230 1.00 0.00 H +ATOM 590 HD3 ILE A 37 60.290 41.270 68.080 1.00 0.00 H +ATOM 591 C ILE A 37 62.170 44.580 66.570 1.00 0.00 C +ATOM 592 O ILE A 37 62.640 44.370 65.440 1.00 0.00 O +ATOM 593 N LEU A 38 62.340 45.710 67.260 1.00 0.00 N +ATOM 594 H LEU A 38 61.990 45.630 68.210 1.00 0.00 H +ATOM 595 CA LEU A 38 63.370 46.760 66.990 1.00 0.00 C +ATOM 596 HA LEU A 38 64.040 46.450 66.180 1.00 0.00 H +ATOM 597 CB LEU A 38 62.790 48.120 66.470 1.00 0.00 C +ATOM 598 HB1 LEU A 38 62.100 48.500 67.220 1.00 0.00 H +ATOM 599 HB2 LEU A 38 63.580 48.850 66.330 1.00 0.00 H +ATOM 600 CG LEU A 38 61.970 48.010 65.270 1.00 0.00 C +ATOM 601 HG LEU A 38 61.160 47.320 65.520 1.00 0.00 H +ATOM 602 CD1 LEU A 38 61.250 49.310 64.900 1.00 0.00 C +ATOM 603 HD11 LEU A 38 60.740 49.690 65.790 1.00 0.00 H +ATOM 604 HD12 LEU A 38 62.020 50.030 64.630 1.00 0.00 H +ATOM 605 HD13 LEU A 38 60.510 49.170 64.110 1.00 0.00 H +ATOM 606 CD2 LEU A 38 62.830 47.580 64.120 1.00 0.00 C +ATOM 607 HD21 LEU A 38 62.920 46.500 64.250 1.00 0.00 H +ATOM 608 HD22 LEU A 38 62.280 47.760 63.190 1.00 0.00 H +ATOM 609 HD23 LEU A 38 63.870 47.930 64.110 1.00 0.00 H +ATOM 610 C LEU A 38 64.280 46.950 68.210 1.00 0.00 C +ATOM 611 O LEU A 38 63.890 46.700 69.340 1.00 0.00 O +ATOM 612 N LYS A 39 65.550 47.330 68.010 1.00 0.00 N +ATOM 613 H LYS A 39 65.730 47.530 67.030 1.00 0.00 H +ATOM 614 CA LYS A 39 66.680 47.340 68.860 1.00 0.00 C +ATOM 615 HA LYS A 39 66.140 47.310 69.800 1.00 0.00 H +ATOM 616 CB LYS A 39 67.470 45.990 68.580 1.00 0.00 C +ATOM 617 HB1 LYS A 39 66.780 45.130 68.520 1.00 0.00 H +ATOM 618 HB2 LYS A 39 67.940 46.250 67.640 1.00 0.00 H +ATOM 619 CG LYS A 39 68.540 45.770 69.680 1.00 0.00 C +ATOM 620 HG1 LYS A 39 69.300 46.540 69.790 1.00 0.00 H +ATOM 621 HG2 LYS A 39 68.200 45.780 70.730 1.00 0.00 H +ATOM 622 CD LYS A 39 69.400 44.510 69.500 1.00 0.00 C +ATOM 623 HD1 LYS A 39 69.880 44.290 70.450 1.00 0.00 H +ATOM 624 HD2 LYS A 39 68.600 43.800 69.300 1.00 0.00 H +ATOM 625 CE LYS A 39 70.430 44.710 68.300 1.00 0.00 C +ATOM 626 HE1 LYS A 39 69.880 45.100 67.450 1.00 0.00 H +ATOM 627 HE2 LYS A 39 71.220 45.380 68.640 1.00 0.00 H +ATOM 628 NZ LYS A 39 71.060 43.410 67.960 1.00 0.00 N +ATOM 629 HZ1 LYS A 39 71.290 42.830 68.750 1.00 0.00 H +ATOM 630 HZ2 LYS A 39 70.340 42.970 67.410 1.00 0.00 H +ATOM 631 HZ3 LYS A 39 71.690 43.460 67.170 1.00 0.00 H +ATOM 632 C LYS A 39 67.560 48.650 68.690 1.00 0.00 C +ATOM 633 O LYS A 39 68.760 48.700 69.000 1.00 0.00 O +ATOM 634 N GLY A 40 66.970 49.700 68.150 1.00 0.00 N +ATOM 635 H GLY A 40 65.970 49.640 68.050 1.00 0.00 H +ATOM 636 CA GLY A 40 67.480 51.060 68.090 1.00 0.00 C +ATOM 637 HA1 GLY A 40 66.790 51.720 68.620 1.00 0.00 H +ATOM 638 HA2 GLY A 40 68.510 51.230 68.410 1.00 0.00 H +ATOM 639 C GLY A 40 67.460 51.570 66.590 1.00 0.00 C +ATOM 640 O GLY A 40 68.510 51.680 65.990 1.00 0.00 O +ATOM 641 N LEU A 41 66.290 51.740 66.030 1.00 0.00 N +ATOM 642 H LEU A 41 65.460 51.740 66.610 1.00 0.00 H +ATOM 643 CA LEU A 41 66.120 51.920 64.520 1.00 0.00 C +ATOM 644 HA LEU A 41 66.860 51.310 63.980 1.00 0.00 H +ATOM 645 CB LEU A 41 64.730 51.490 64.000 1.00 0.00 C +ATOM 646 HB1 LEU A 41 64.410 50.570 64.510 1.00 0.00 H +ATOM 647 HB2 LEU A 41 63.900 52.080 64.370 1.00 0.00 H +ATOM 648 CG LEU A 41 64.620 51.410 62.440 1.00 0.00 C +ATOM 649 HG LEU A 41 65.260 52.090 61.870 1.00 0.00 H +ATOM 650 CD1 LEU A 41 64.910 49.990 61.930 1.00 0.00 C +ATOM 651 HD11 LEU A 41 64.310 49.250 62.450 1.00 0.00 H +ATOM 652 HD12 LEU A 41 64.820 49.870 60.860 1.00 0.00 H +ATOM 653 HD13 LEU A 41 65.910 49.610 62.160 1.00 0.00 H +ATOM 654 CD2 LEU A 41 63.220 51.740 61.990 1.00 0.00 C +ATOM 655 HD21 LEU A 41 62.540 51.180 62.640 1.00 0.00 H +ATOM 656 HD22 LEU A 41 63.110 52.810 62.120 1.00 0.00 H +ATOM 657 HD23 LEU A 41 62.890 51.490 60.980 1.00 0.00 H +ATOM 658 C LEU A 41 66.420 53.450 64.240 1.00 0.00 C +ATOM 659 O LEU A 41 65.570 54.180 64.760 1.00 0.00 O +ATOM 660 N ASN A 42 67.490 53.770 63.450 1.00 0.00 N +ATOM 661 H ASN A 42 67.950 53.000 63.000 1.00 0.00 H +ATOM 662 CA ASN A 42 68.020 55.080 63.080 1.00 0.00 C +ATOM 663 HA ASN A 42 67.370 55.820 63.580 1.00 0.00 H +ATOM 664 CB ASN A 42 69.420 55.320 63.730 1.00 0.00 C +ATOM 665 HB1 ASN A 42 69.910 54.340 63.660 1.00 0.00 H +ATOM 666 HB2 ASN A 42 70.050 56.010 63.180 1.00 0.00 H +ATOM 667 CG ASN A 42 69.590 55.790 65.190 1.00 0.00 C +ATOM 668 OD1 ASN A 42 69.100 55.230 66.220 1.00 0.00 O +ATOM 669 ND2 ASN A 42 70.060 57.030 65.340 1.00 0.00 N +ATOM 670 HD21 ASN A 42 70.590 57.500 64.620 1.00 0.00 H +ATOM 671 HD22 ASN A 42 70.210 57.430 66.250 1.00 0.00 H +ATOM 672 C ASN A 42 68.080 55.120 61.580 1.00 0.00 C +ATOM 673 O ASN A 42 68.870 54.450 60.980 1.00 0.00 O +ATOM 674 N LEU A 43 67.150 55.850 60.950 1.00 0.00 N +ATOM 675 H LEU A 43 66.390 56.330 61.420 1.00 0.00 H +ATOM 676 CA LEU A 43 67.230 56.170 59.570 1.00 0.00 C +ATOM 677 HA LEU A 43 68.280 56.300 59.310 1.00 0.00 H +ATOM 678 CB LEU A 43 66.850 55.000 58.660 1.00 0.00 C +ATOM 679 HB1 LEU A 43 67.100 55.300 57.640 1.00 0.00 H +ATOM 680 HB2 LEU A 43 67.500 54.160 58.890 1.00 0.00 H +ATOM 681 CG LEU A 43 65.300 54.670 58.500 1.00 0.00 C +ATOM 682 HG LEU A 43 64.860 55.660 58.370 1.00 0.00 H +ATOM 683 CD1 LEU A 43 65.040 53.740 57.290 1.00 0.00 C +ATOM 684 HD11 LEU A 43 63.960 53.760 57.110 1.00 0.00 H +ATOM 685 HD12 LEU A 43 65.590 54.190 56.450 1.00 0.00 H +ATOM 686 HD13 LEU A 43 65.450 52.750 57.480 1.00 0.00 H +ATOM 687 CD2 LEU A 43 64.720 53.960 59.730 1.00 0.00 C +ATOM 688 HD21 LEU A 43 65.110 54.140 60.730 1.00 0.00 H +ATOM 689 HD22 LEU A 43 63.650 54.090 59.890 1.00 0.00 H +ATOM 690 HD23 LEU A 43 64.820 52.880 59.560 1.00 0.00 H +ATOM 691 C LEU A 43 66.530 57.490 59.190 1.00 0.00 C +ATOM 692 O LEU A 43 65.550 57.980 59.790 1.00 0.00 O +ATOM 693 N LYS A 44 67.050 58.090 58.070 1.00 0.00 N +ATOM 694 H LYS A 44 67.710 57.700 57.420 1.00 0.00 H +ATOM 695 CA LYS A 44 66.470 59.260 57.470 1.00 0.00 C +ATOM 696 HA LYS A 44 65.660 59.680 58.060 1.00 0.00 H +ATOM 697 CB LYS A 44 67.570 60.320 57.380 1.00 0.00 C +ATOM 698 HB1 LYS A 44 68.420 59.840 56.870 1.00 0.00 H +ATOM 699 HB2 LYS A 44 67.260 61.130 56.740 1.00 0.00 H +ATOM 700 CG LYS A 44 67.940 61.010 58.740 1.00 0.00 C +ATOM 701 HG1 LYS A 44 67.010 61.530 58.970 1.00 0.00 H +ATOM 702 HG2 LYS A 44 68.120 60.370 59.610 1.00 0.00 H +ATOM 703 CD LYS A 44 69.110 61.970 58.490 1.00 0.00 C +ATOM 704 HD1 LYS A 44 70.010 61.360 58.540 1.00 0.00 H +ATOM 705 HD2 LYS A 44 69.090 62.410 57.490 1.00 0.00 H +ATOM 706 CE LYS A 44 69.100 63.110 59.420 1.00 0.00 C +ATOM 707 HE1 LYS A 44 68.230 63.760 59.320 1.00 0.00 H +ATOM 708 HE2 LYS A 44 69.110 62.860 60.490 1.00 0.00 H +ATOM 709 NZ LYS A 44 70.280 63.980 59.320 1.00 0.00 N +ATOM 710 HZ1 LYS A 44 71.120 63.460 59.540 1.00 0.00 H +ATOM 711 HZ2 LYS A 44 70.370 64.400 58.400 1.00 0.00 H +ATOM 712 HZ3 LYS A 44 70.190 64.740 59.980 1.00 0.00 H +ATOM 713 C LYS A 44 66.020 58.900 56.030 1.00 0.00 C +ATOM 714 O LYS A 44 66.820 58.320 55.220 1.00 0.00 O +ATOM 715 N VAL A 45 64.730 59.150 55.700 1.00 0.00 N +ATOM 716 H VAL A 45 64.190 59.700 56.340 1.00 0.00 H +ATOM 717 CA VAL A 45 64.140 58.970 54.380 1.00 0.00 C +ATOM 718 HA VAL A 45 64.840 58.630 53.630 1.00 0.00 H +ATOM 719 CB VAL A 45 63.180 57.800 54.450 1.00 0.00 C +ATOM 720 HB VAL A 45 62.590 57.820 55.360 1.00 0.00 H +ATOM 721 CG1 VAL A 45 62.080 57.900 53.410 1.00 0.00 C +ATOM 722 HG11 VAL A 45 61.460 57.000 53.480 1.00 0.00 H +ATOM 723 HG12 VAL A 45 61.470 58.810 53.490 1.00 0.00 H +ATOM 724 HG13 VAL A 45 62.620 57.970 52.460 1.00 0.00 H +ATOM 725 CG2 VAL A 45 63.860 56.350 54.240 1.00 0.00 C +ATOM 726 HG21 VAL A 45 64.080 56.160 53.200 1.00 0.00 H +ATOM 727 HG22 VAL A 45 64.840 56.340 54.710 1.00 0.00 H +ATOM 728 HG23 VAL A 45 63.220 55.560 54.610 1.00 0.00 H +ATOM 729 C VAL A 45 63.720 60.460 53.940 1.00 0.00 C +ATOM 730 O VAL A 45 63.130 61.210 54.730 1.00 0.00 O +ATOM 731 N LYS A 46 64.070 60.870 52.740 1.00 0.00 N +ATOM 732 H LYS A 46 64.500 60.160 52.170 1.00 0.00 H +ATOM 733 CA LYS A 46 63.830 62.170 52.170 1.00 0.00 C +ATOM 734 HA LYS A 46 63.730 62.970 52.910 1.00 0.00 H +ATOM 735 CB LYS A 46 64.960 62.450 51.100 1.00 0.00 C +ATOM 736 HB1 LYS A 46 64.940 61.670 50.340 1.00 0.00 H +ATOM 737 HB2 LYS A 46 64.670 63.350 50.560 1.00 0.00 H +ATOM 738 CG LYS A 46 66.380 62.620 51.590 1.00 0.00 C +ATOM 739 HG1 LYS A 46 66.540 63.470 52.240 1.00 0.00 H +ATOM 740 HG2 LYS A 46 66.700 61.680 52.050 1.00 0.00 H +ATOM 741 CD LYS A 46 67.280 62.760 50.320 1.00 0.00 C +ATOM 742 HD1 LYS A 46 67.210 61.860 49.720 1.00 0.00 H +ATOM 743 HD2 LYS A 46 66.810 63.490 49.650 1.00 0.00 H +ATOM 744 CE LYS A 46 68.780 62.860 50.670 1.00 0.00 C +ATOM 745 HE1 LYS A 46 68.860 63.700 51.360 1.00 0.00 H +ATOM 746 HE2 LYS A 46 69.150 62.000 51.210 1.00 0.00 H +ATOM 747 NZ LYS A 46 69.600 63.010 49.400 1.00 0.00 N +ATOM 748 HZ1 LYS A 46 69.280 62.280 48.770 1.00 0.00 H +ATOM 749 HZ2 LYS A 46 69.360 63.910 49.030 1.00 0.00 H +ATOM 750 HZ3 LYS A 46 70.570 63.030 49.650 1.00 0.00 H +ATOM 751 C LYS A 46 62.520 62.230 51.350 1.00 0.00 C +ATOM 752 O LYS A 46 62.190 61.250 50.640 1.00 0.00 O +ATOM 753 N SER A 47 61.870 63.410 51.400 1.00 0.00 N +ATOM 754 H SER A 47 62.260 64.100 52.040 1.00 0.00 H +ATOM 755 CA SER A 47 60.750 63.690 50.600 1.00 0.00 C +ATOM 756 HA SER A 47 60.060 62.870 50.840 1.00 0.00 H +ATOM 757 CB SER A 47 60.040 64.950 51.050 1.00 0.00 C +ATOM 758 HB1 SER A 47 59.930 64.990 52.130 1.00 0.00 H +ATOM 759 HB2 SER A 47 60.520 65.900 50.810 1.00 0.00 H +ATOM 760 OG SER A 47 58.780 65.090 50.450 1.00 0.00 O +ATOM 761 HG SER A 47 58.140 64.470 50.770 1.00 0.00 H +ATOM 762 C SER A 47 60.990 63.570 49.090 1.00 0.00 C +ATOM 763 O SER A 47 61.850 64.290 48.610 1.00 0.00 O +ATOM 764 N GLY A 48 60.320 62.600 48.440 1.00 0.00 N +ATOM 765 H GLY A 48 59.810 61.940 49.020 1.00 0.00 H +ATOM 766 CA GLY A 48 60.220 62.320 46.980 1.00 0.00 C +ATOM 767 HA1 GLY A 48 59.150 62.280 46.780 1.00 0.00 H +ATOM 768 HA2 GLY A 48 60.620 63.110 46.340 1.00 0.00 H +ATOM 769 C GLY A 48 60.830 60.940 46.640 1.00 0.00 C +ATOM 770 O GLY A 48 60.610 60.480 45.510 1.00 0.00 O +ATOM 771 N GLN A 49 61.600 60.260 47.510 1.00 0.00 N +ATOM 772 H GLN A 49 61.890 60.800 48.320 1.00 0.00 H +ATOM 773 CA GLN A 49 62.250 58.910 47.200 1.00 0.00 C +ATOM 774 HA GLN A 49 62.770 59.060 46.250 1.00 0.00 H +ATOM 775 CB GLN A 49 63.370 58.780 48.290 1.00 0.00 C +ATOM 776 HB1 GLN A 49 62.860 58.960 49.220 1.00 0.00 H +ATOM 777 HB2 GLN A 49 63.690 57.750 48.370 1.00 0.00 H +ATOM 778 CG GLN A 49 64.550 59.860 48.030 1.00 0.00 C +ATOM 779 HG1 GLN A 49 64.920 59.900 47.000 1.00 0.00 H +ATOM 780 HG2 GLN A 49 64.230 60.880 48.210 1.00 0.00 H +ATOM 781 CD GLN A 49 65.790 59.450 48.770 1.00 0.00 C +ATOM 782 OE1 GLN A 49 65.660 59.250 49.980 1.00 0.00 O +ATOM 783 NE2 GLN A 49 66.960 59.230 48.200 1.00 0.00 N +ATOM 784 HE21 GLN A 49 67.080 59.450 47.220 1.00 0.00 H +ATOM 785 HE22 GLN A 49 67.730 58.930 48.770 1.00 0.00 H +ATOM 786 C GLN A 49 61.330 57.650 47.250 1.00 0.00 C +ATOM 787 O GLN A 49 60.580 57.400 48.180 1.00 0.00 O +ATOM 788 N THR A 50 61.660 56.710 46.320 1.00 0.00 N +ATOM 789 H THR A 50 62.350 57.020 45.650 1.00 0.00 H +ATOM 790 CA THR A 50 61.280 55.250 46.320 1.00 0.00 C +ATOM 791 HA THR A 50 60.310 55.150 46.780 1.00 0.00 H +ATOM 792 CB THR A 50 61.350 54.770 44.890 1.00 0.00 C +ATOM 793 HB THR A 50 62.320 54.910 44.410 1.00 0.00 H +ATOM 794 OG1 THR A 50 60.420 55.450 44.020 1.00 0.00 O +ATOM 795 HG1 THR A 50 60.260 56.310 44.370 1.00 0.00 H +ATOM 796 CG2 THR A 50 60.850 53.280 44.920 1.00 0.00 C +ATOM 797 HG21 THR A 50 60.860 53.040 43.870 1.00 0.00 H +ATOM 798 HG22 THR A 50 61.450 52.640 45.550 1.00 0.00 H +ATOM 799 HG23 THR A 50 59.790 53.220 45.200 1.00 0.00 H +ATOM 800 C THR A 50 62.300 54.570 47.310 1.00 0.00 C +ATOM 801 O THR A 50 63.540 54.620 47.100 1.00 0.00 O +ATOM 802 N VAL A 51 61.700 53.960 48.300 1.00 0.00 N +ATOM 803 H VAL A 51 60.690 53.930 48.280 1.00 0.00 H +ATOM 804 CA VAL A 51 62.400 53.370 49.430 1.00 0.00 C +ATOM 805 HA VAL A 51 63.450 53.570 49.270 1.00 0.00 H +ATOM 806 CB VAL A 51 61.800 54.110 50.740 1.00 0.00 C +ATOM 807 HB VAL A 51 60.780 53.810 50.950 1.00 0.00 H +ATOM 808 CG1 VAL A 51 62.730 53.830 51.980 1.00 0.00 C +ATOM 809 HG11 VAL A 51 62.290 54.280 52.870 1.00 0.00 H +ATOM 810 HG12 VAL A 51 62.850 52.770 52.090 1.00 0.00 H +ATOM 811 HG13 VAL A 51 63.760 54.150 51.840 1.00 0.00 H +ATOM 812 CG2 VAL A 51 61.600 55.620 50.520 1.00 0.00 C +ATOM 813 HG21 VAL A 51 60.580 55.860 50.240 1.00 0.00 H +ATOM 814 HG22 VAL A 51 61.850 56.120 51.460 1.00 0.00 H +ATOM 815 HG23 VAL A 51 62.250 56.100 49.790 1.00 0.00 H +ATOM 816 C VAL A 51 62.180 51.820 49.480 1.00 0.00 C +ATOM 817 O VAL A 51 61.010 51.410 49.500 1.00 0.00 O +ATOM 818 N ALA A 52 63.250 51.040 49.530 1.00 0.00 N +ATOM 819 H ALA A 52 64.180 51.420 49.380 1.00 0.00 H +ATOM 820 CA ALA A 52 63.040 49.610 49.760 1.00 0.00 C +ATOM 821 HA ALA A 52 62.030 49.320 49.490 1.00 0.00 H +ATOM 822 CB ALA A 52 64.140 48.880 48.910 1.00 0.00 C +ATOM 823 HB1 ALA A 52 65.170 49.190 49.050 1.00 0.00 H +ATOM 824 HB2 ALA A 52 64.090 47.820 49.160 1.00 0.00 H +ATOM 825 HB3 ALA A 52 63.920 49.020 47.850 1.00 0.00 H +ATOM 826 C ALA A 52 63.370 49.270 51.240 1.00 0.00 C +ATOM 827 O ALA A 52 64.510 49.560 51.720 1.00 0.00 O +ATOM 828 N LEU A 53 62.520 48.520 51.900 1.00 0.00 N +ATOM 829 H LEU A 53 61.590 48.420 51.510 1.00 0.00 H +ATOM 830 CA LEU A 53 62.730 47.910 53.200 1.00 0.00 C +ATOM 831 HA LEU A 53 63.540 48.400 53.740 1.00 0.00 H +ATOM 832 CB LEU A 53 61.610 48.150 54.140 1.00 0.00 C +ATOM 833 HB1 LEU A 53 60.720 47.540 53.970 1.00 0.00 H +ATOM 834 HB2 LEU A 53 61.880 47.810 55.140 1.00 0.00 H +ATOM 835 CG LEU A 53 61.000 49.560 54.140 1.00 0.00 C +ATOM 836 HG LEU A 53 60.630 49.810 53.140 1.00 0.00 H +ATOM 837 CD1 LEU A 53 59.740 49.680 55.080 1.00 0.00 C +ATOM 838 HD11 LEU A 53 60.040 49.480 56.110 1.00 0.00 H +ATOM 839 HD12 LEU A 53 59.200 50.640 55.080 1.00 0.00 H +ATOM 840 HD13 LEU A 53 59.030 48.850 55.050 1.00 0.00 H +ATOM 841 CD2 LEU A 53 62.010 50.630 54.500 1.00 0.00 C +ATOM 842 HD21 LEU A 53 61.700 51.670 54.500 1.00 0.00 H +ATOM 843 HD22 LEU A 53 62.390 50.510 55.520 1.00 0.00 H +ATOM 844 HD23 LEU A 53 62.910 50.760 53.910 1.00 0.00 H +ATOM 845 C LEU A 53 62.960 46.450 52.950 1.00 0.00 C +ATOM 846 O LEU A 53 62.000 45.700 52.740 1.00 0.00 O +ATOM 847 N VAL A 54 64.240 46.090 52.920 1.00 0.00 N +ATOM 848 H VAL A 54 64.950 46.770 53.160 1.00 0.00 H +ATOM 849 CA VAL A 54 64.760 44.700 52.990 1.00 0.00 C +ATOM 850 HA VAL A 54 63.860 44.100 53.130 1.00 0.00 H +ATOM 851 CB VAL A 54 65.330 44.340 51.560 1.00 0.00 C +ATOM 852 HB VAL A 54 64.580 44.750 50.890 1.00 0.00 H +ATOM 853 CG1 VAL A 54 66.550 45.220 51.140 1.00 0.00 C +ATOM 854 HG11 VAL A 54 66.250 46.090 50.560 1.00 0.00 H +ATOM 855 HG12 VAL A 54 67.170 45.550 51.970 1.00 0.00 H +ATOM 856 HG13 VAL A 54 67.170 44.670 50.430 1.00 0.00 H +ATOM 857 CG2 VAL A 54 65.340 42.860 51.290 1.00 0.00 C +ATOM 858 HG21 VAL A 54 65.060 42.720 50.250 1.00 0.00 H +ATOM 859 HG22 VAL A 54 66.330 42.470 51.540 1.00 0.00 H +ATOM 860 HG23 VAL A 54 64.490 42.370 51.770 1.00 0.00 H +ATOM 861 C VAL A 54 65.810 44.430 54.080 1.00 0.00 C +ATOM 862 O VAL A 54 65.830 45.130 55.120 1.00 0.00 O +ATOM 863 N GLY A 55 66.590 43.390 54.010 1.00 0.00 N +ATOM 864 H GLY A 55 66.530 42.880 53.140 1.00 0.00 H +ATOM 865 CA GLY A 55 67.550 42.790 54.970 1.00 0.00 C +ATOM 866 HA1 GLY A 55 68.500 42.800 54.440 1.00 0.00 H +ATOM 867 HA2 GLY A 55 67.630 43.280 55.940 1.00 0.00 H +ATOM 868 C GLY A 55 67.090 41.370 55.360 1.00 0.00 C +ATOM 869 O GLY A 55 66.480 40.710 54.530 1.00 0.00 O +ATOM 870 N ASN A 56 67.390 41.040 56.570 1.00 0.00 N +ATOM 871 H ASN A 56 67.720 41.700 57.260 1.00 0.00 H +ATOM 872 CA ASN A 56 67.030 39.720 57.130 1.00 0.00 C +ATOM 873 HA ASN A 56 67.060 38.930 56.370 1.00 0.00 H +ATOM 874 CB ASN A 56 68.140 39.260 58.230 1.00 0.00 C +ATOM 875 HB1 ASN A 56 68.270 40.030 59.010 1.00 0.00 H +ATOM 876 HB2 ASN A 56 67.690 38.430 58.780 1.00 0.00 H +ATOM 877 CG ASN A 56 69.420 38.850 57.630 1.00 0.00 C +ATOM 878 OD1 ASN A 56 69.450 38.380 56.510 1.00 0.00 O +ATOM 879 ND2 ASN A 56 70.510 39.010 58.430 1.00 0.00 N +ATOM 880 HD21 ASN A 56 70.410 39.540 59.280 1.00 0.00 H +ATOM 881 HD22 ASN A 56 71.340 38.480 58.230 1.00 0.00 H +ATOM 882 C ASN A 56 65.620 39.490 57.720 1.00 0.00 C +ATOM 883 O ASN A 56 64.900 40.480 57.910 1.00 0.00 O +ATOM 884 N SER A 57 65.250 38.260 58.110 1.00 0.00 N +ATOM 885 H SER A 57 65.940 37.520 58.080 1.00 0.00 H +ATOM 886 CA SER A 57 64.000 37.910 58.730 1.00 0.00 C +ATOM 887 HA SER A 57 63.090 38.210 58.200 1.00 0.00 H +ATOM 888 CB SER A 57 63.900 36.270 58.870 1.00 0.00 C +ATOM 889 HB1 SER A 57 64.310 35.710 58.040 1.00 0.00 H +ATOM 890 HB2 SER A 57 64.550 36.030 59.710 1.00 0.00 H +ATOM 891 OG SER A 57 62.640 35.820 59.180 1.00 0.00 O +ATOM 892 HG SER A 57 62.100 35.740 58.410 1.00 0.00 H +ATOM 893 C SER A 57 63.850 38.520 60.140 1.00 0.00 C +ATOM 894 O SER A 57 64.780 39.050 60.670 1.00 0.00 O +ATOM 895 N GLY A 58 62.640 38.480 60.650 1.00 0.00 N +ATOM 896 H GLY A 58 61.910 37.920 60.230 1.00 0.00 H +ATOM 897 CA GLY A 58 62.220 39.220 61.820 1.00 0.00 C +ATOM 898 HA1 GLY A 58 61.800 38.440 62.460 1.00 0.00 H +ATOM 899 HA2 GLY A 58 62.970 39.770 62.370 1.00 0.00 H +ATOM 900 C GLY A 58 61.150 40.290 61.400 1.00 0.00 C +ATOM 901 O GLY A 58 61.160 40.740 60.260 1.00 0.00 O +ATOM 902 N CYS A 59 60.200 40.780 62.170 1.00 0.00 N +ATOM 903 H CYS A 59 60.280 40.610 63.170 1.00 0.00 H +ATOM 904 CA CYS A 59 59.090 41.580 61.730 1.00 0.00 C +ATOM 905 HA CYS A 59 58.710 41.140 60.820 1.00 0.00 H +ATOM 906 CB CYS A 59 58.050 41.510 62.880 1.00 0.00 C +ATOM 907 HB1 CYS A 59 57.910 40.480 63.240 1.00 0.00 H +ATOM 908 HB2 CYS A 59 58.270 42.140 63.740 1.00 0.00 H +ATOM 909 SG CYS A 59 56.370 41.850 62.280 1.00 0.00 S +ATOM 910 HG CYS A 59 56.670 43.150 62.130 1.00 0.00 H +ATOM 911 C CYS A 59 59.330 43.120 61.490 1.00 0.00 C +ATOM 912 O CYS A 59 58.510 43.770 60.810 1.00 0.00 O +ATOM 913 N GLY A 60 60.550 43.590 61.870 1.00 0.00 N +ATOM 914 H GLY A 60 61.010 43.010 62.550 1.00 0.00 H +ATOM 915 CA GLY A 60 61.240 44.830 61.650 1.00 0.00 C +ATOM 916 HA1 GLY A 60 61.580 45.250 62.600 1.00 0.00 H +ATOM 917 HA2 GLY A 60 62.220 44.520 61.330 1.00 0.00 H +ATOM 918 C GLY A 60 60.580 45.900 60.710 1.00 0.00 C +ATOM 919 O GLY A 60 60.140 46.970 61.050 1.00 0.00 O +ATOM 920 N LYS A 61 60.660 45.410 59.430 1.00 0.00 N +ATOM 921 H LYS A 61 61.310 44.620 59.370 1.00 0.00 H +ATOM 922 CA LYS A 61 60.260 45.880 58.120 1.00 0.00 C +ATOM 923 HA LYS A 61 60.680 46.840 57.810 1.00 0.00 H +ATOM 924 CB LYS A 61 60.630 44.830 57.030 1.00 0.00 C +ATOM 925 HB1 LYS A 61 60.560 45.410 56.110 1.00 0.00 H +ATOM 926 HB2 LYS A 61 61.620 44.460 57.320 1.00 0.00 H +ATOM 927 CG LYS A 61 59.780 43.620 56.970 1.00 0.00 C +ATOM 928 HG1 LYS A 61 59.640 43.190 57.970 1.00 0.00 H +ATOM 929 HG2 LYS A 61 58.770 43.920 56.670 1.00 0.00 H +ATOM 930 CD LYS A 61 60.330 42.360 56.130 1.00 0.00 C +ATOM 931 HD1 LYS A 61 60.460 42.810 55.150 1.00 0.00 H +ATOM 932 HD2 LYS A 61 61.210 41.940 56.600 1.00 0.00 H +ATOM 933 CE LYS A 61 59.360 41.150 56.040 1.00 0.00 C +ATOM 934 HE1 LYS A 61 59.290 40.540 56.940 1.00 0.00 H +ATOM 935 HE2 LYS A 61 58.400 41.630 55.890 1.00 0.00 H +ATOM 936 NZ LYS A 61 59.630 40.150 54.970 1.00 0.00 N +ATOM 937 HZ1 LYS A 61 60.580 39.850 55.140 1.00 0.00 H +ATOM 938 HZ2 LYS A 61 59.070 39.300 54.990 1.00 0.00 H +ATOM 939 HZ3 LYS A 61 59.470 40.540 54.060 1.00 0.00 H +ATOM 940 C LYS A 61 58.720 46.280 58.040 1.00 0.00 C +ATOM 941 O LYS A 61 58.300 47.290 57.520 1.00 0.00 O +ATOM 942 N SER A 62 57.900 45.470 58.670 1.00 0.00 N +ATOM 943 H SER A 62 58.340 44.680 59.130 1.00 0.00 H +ATOM 944 CA SER A 62 56.540 45.730 58.890 1.00 0.00 C +ATOM 945 HA SER A 62 56.120 46.310 58.060 1.00 0.00 H +ATOM 946 CB SER A 62 55.770 44.450 59.150 1.00 0.00 C +ATOM 947 HB1 SER A 62 56.000 43.990 60.120 1.00 0.00 H +ATOM 948 HB2 SER A 62 54.690 44.510 59.120 1.00 0.00 H +ATOM 949 OG SER A 62 56.150 43.480 58.180 1.00 0.00 O +ATOM 950 HG SER A 62 55.890 43.850 57.340 1.00 0.00 H +ATOM 951 C SER A 62 56.240 46.580 60.120 1.00 0.00 C +ATOM 952 O SER A 62 55.410 47.500 60.070 1.00 0.00 O +ATOM 953 N THR A 63 56.860 46.320 61.260 1.00 0.00 N +ATOM 954 H THR A 63 57.460 45.500 61.170 1.00 0.00 H +ATOM 955 CA THR A 63 56.730 46.960 62.550 1.00 0.00 C +ATOM 956 HA THR A 63 55.680 46.820 62.750 1.00 0.00 H +ATOM 957 CB THR A 63 57.800 46.310 63.460 1.00 0.00 C +ATOM 958 HB THR A 63 58.700 46.450 62.890 1.00 0.00 H +ATOM 959 OG1 THR A 63 57.500 44.870 63.590 1.00 0.00 O +ATOM 960 HG1 THR A 63 56.690 44.700 64.050 1.00 0.00 H +ATOM 961 CG2 THR A 63 58.030 46.890 64.850 1.00 0.00 C +ATOM 962 HG21 THR A 63 58.950 46.390 65.150 1.00 0.00 H +ATOM 963 HG22 THR A 63 58.200 47.960 64.680 1.00 0.00 H +ATOM 964 HG23 THR A 63 57.250 46.740 65.600 1.00 0.00 H +ATOM 965 C THR A 63 56.960 48.530 62.490 1.00 0.00 C +ATOM 966 O THR A 63 56.390 49.300 63.220 1.00 0.00 O +ATOM 967 N THR A 64 57.870 48.960 61.600 1.00 0.00 N +ATOM 968 H THR A 64 58.330 48.190 61.140 1.00 0.00 H +ATOM 969 CA THR A 64 58.210 50.280 61.280 1.00 0.00 C +ATOM 970 HA THR A 64 58.370 50.770 62.230 1.00 0.00 H +ATOM 971 CB THR A 64 59.560 50.250 60.490 1.00 0.00 C +ATOM 972 HB THR A 64 59.440 49.590 59.630 1.00 0.00 H +ATOM 973 OG1 THR A 64 60.520 49.680 61.360 1.00 0.00 O +ATOM 974 HG1 THR A 64 60.300 48.760 61.370 1.00 0.00 H +ATOM 975 CG2 THR A 64 60.200 51.580 60.160 1.00 0.00 C +ATOM 976 HG21 THR A 64 61.030 51.480 59.470 1.00 0.00 H +ATOM 977 HG22 THR A 64 59.490 52.280 59.710 1.00 0.00 H +ATOM 978 HG23 THR A 64 60.370 52.080 61.120 1.00 0.00 H +ATOM 979 C THR A 64 57.040 50.980 60.520 1.00 0.00 C +ATOM 980 O THR A 64 56.610 52.020 60.910 1.00 0.00 O +ATOM 981 N VAL A 65 56.480 50.300 59.520 1.00 0.00 N +ATOM 982 H VAL A 65 57.000 49.480 59.260 1.00 0.00 H +ATOM 983 CA VAL A 65 55.420 50.800 58.690 1.00 0.00 C +ATOM 984 HA VAL A 65 55.670 51.740 58.200 1.00 0.00 H +ATOM 985 CB VAL A 65 55.330 49.830 57.430 1.00 0.00 C +ATOM 986 HB VAL A 65 55.430 48.820 57.830 1.00 0.00 H +ATOM 987 CG1 VAL A 65 53.950 49.810 56.790 1.00 0.00 C +ATOM 988 HG11 VAL A 65 53.140 49.960 57.510 1.00 0.00 H +ATOM 989 HG12 VAL A 65 53.870 50.570 56.010 1.00 0.00 H +ATOM 990 HG13 VAL A 65 53.630 48.870 56.320 1.00 0.00 H +ATOM 991 CG2 VAL A 65 56.550 49.980 56.460 1.00 0.00 C +ATOM 992 HG21 VAL A 65 56.310 49.290 55.650 1.00 0.00 H +ATOM 993 HG22 VAL A 65 56.700 51.010 56.160 1.00 0.00 H +ATOM 994 HG23 VAL A 65 57.500 49.760 56.970 1.00 0.00 H +ATOM 995 C VAL A 65 54.050 50.990 59.510 1.00 0.00 C +ATOM 996 O VAL A 65 53.380 51.980 59.100 1.00 0.00 O +ATOM 997 N GLN A 66 53.840 50.320 60.660 1.00 0.00 N +ATOM 998 H GLN A 66 54.360 49.450 60.710 1.00 0.00 H +ATOM 999 CA GLN A 66 52.830 50.530 61.670 1.00 0.00 C +ATOM 1000 HA GLN A 66 51.900 50.790 61.160 1.00 0.00 H +ATOM 1001 CB GLN A 66 52.740 49.340 62.540 1.00 0.00 C +ATOM 1002 HB1 GLN A 66 53.700 49.160 63.030 1.00 0.00 H +ATOM 1003 HB2 GLN A 66 52.020 49.610 63.320 1.00 0.00 H +ATOM 1004 CG GLN A 66 52.160 48.040 61.870 1.00 0.00 C +ATOM 1005 HG1 GLN A 66 51.080 48.040 62.010 1.00 0.00 H +ATOM 1006 HG2 GLN A 66 52.360 48.160 60.800 1.00 0.00 H +ATOM 1007 CD GLN A 66 52.700 46.760 62.430 1.00 0.00 C +ATOM 1008 OE1 GLN A 66 53.070 46.680 63.590 1.00 0.00 O +ATOM 1009 NE2 GLN A 66 52.740 45.650 61.660 1.00 0.00 N +ATOM 1010 HE21 GLN A 66 52.450 45.870 60.720 1.00 0.00 H +ATOM 1011 HE22 GLN A 66 53.050 44.730 61.940 1.00 0.00 H +ATOM 1012 C GLN A 66 53.000 51.720 62.640 1.00 0.00 C +ATOM 1013 O GLN A 66 52.050 52.380 63.080 1.00 0.00 O +ATOM 1014 N LEU A 67 54.280 52.010 62.990 1.00 0.00 N +ATOM 1015 H LEU A 67 55.030 51.450 62.590 1.00 0.00 H +ATOM 1016 CA LEU A 67 54.590 53.190 63.820 1.00 0.00 C +ATOM 1017 HA LEU A 67 53.860 53.370 64.600 1.00 0.00 H +ATOM 1018 CB LEU A 67 56.050 53.140 64.240 1.00 0.00 C +ATOM 1019 HB1 LEU A 67 56.660 52.880 63.380 1.00 0.00 H +ATOM 1020 HB2 LEU A 67 56.390 54.080 64.650 1.00 0.00 H +ATOM 1021 CG LEU A 67 56.370 52.050 65.360 1.00 0.00 C +ATOM 1022 HG LEU A 67 55.860 51.140 65.010 1.00 0.00 H +ATOM 1023 CD1 LEU A 67 57.890 51.910 65.520 1.00 0.00 C +ATOM 1024 HD11 LEU A 67 58.230 51.430 64.600 1.00 0.00 H +ATOM 1025 HD12 LEU A 67 58.510 52.790 65.660 1.00 0.00 H +ATOM 1026 HD13 LEU A 67 58.170 51.210 66.310 1.00 0.00 H +ATOM 1027 CD2 LEU A 67 55.850 52.490 66.710 1.00 0.00 C +ATOM 1028 HD21 LEU A 67 54.770 52.540 66.560 1.00 0.00 H +ATOM 1029 HD22 LEU A 67 56.020 51.700 67.450 1.00 0.00 H +ATOM 1030 HD23 LEU A 67 56.130 53.500 66.970 1.00 0.00 H +ATOM 1031 C LEU A 67 54.530 54.500 63.020 1.00 0.00 C +ATOM 1032 O LEU A 67 54.390 55.530 63.550 1.00 0.00 O +ATOM 1033 N MET A 68 54.780 54.380 61.700 1.00 0.00 N +ATOM 1034 H MET A 68 55.050 53.440 61.450 1.00 0.00 H +ATOM 1035 CA MET A 68 54.670 55.430 60.750 1.00 0.00 C +ATOM 1036 HA MET A 68 55.150 56.350 61.070 1.00 0.00 H +ATOM 1037 CB MET A 68 55.260 55.090 59.420 1.00 0.00 C +ATOM 1038 HB1 MET A 68 55.720 54.110 59.560 1.00 0.00 H +ATOM 1039 HB2 MET A 68 54.480 54.790 58.720 1.00 0.00 H +ATOM 1040 CG MET A 68 56.150 56.230 58.930 1.00 0.00 C +ATOM 1041 HG1 MET A 68 55.560 57.150 58.980 1.00 0.00 H +ATOM 1042 HG2 MET A 68 56.950 56.330 59.670 1.00 0.00 H +ATOM 1043 SD MET A 68 56.820 56.060 57.290 1.00 0.00 S +ATOM 1044 CE MET A 68 57.980 54.620 57.340 1.00 0.00 C +ATOM 1045 HE1 MET A 68 58.650 54.610 58.200 1.00 0.00 H +ATOM 1046 HE2 MET A 68 57.290 53.790 57.500 1.00 0.00 H +ATOM 1047 HE3 MET A 68 58.640 54.630 56.470 1.00 0.00 H +ATOM 1048 C MET A 68 53.250 55.860 60.600 1.00 0.00 C +ATOM 1049 O MET A 68 52.940 56.980 60.630 1.00 0.00 O +ATOM 1050 N GLN A 69 52.310 54.850 60.530 1.00 0.00 N +ATOM 1051 H GLN A 69 52.580 53.890 60.320 1.00 0.00 H +ATOM 1052 CA GLN A 69 50.900 55.180 60.310 1.00 0.00 C +ATOM 1053 HA GLN A 69 50.700 55.910 59.520 1.00 0.00 H +ATOM 1054 CB GLN A 69 50.080 53.900 59.900 1.00 0.00 C +ATOM 1055 HB1 GLN A 69 50.290 53.060 60.570 1.00 0.00 H +ATOM 1056 HB2 GLN A 69 49.050 54.190 60.050 1.00 0.00 H +ATOM 1057 CG GLN A 69 50.280 53.390 58.470 1.00 0.00 C +ATOM 1058 HG1 GLN A 69 49.730 53.990 57.730 1.00 0.00 H +ATOM 1059 HG2 GLN A 69 51.330 53.510 58.190 1.00 0.00 H +ATOM 1060 CD GLN A 69 49.850 51.960 58.250 1.00 0.00 C +ATOM 1061 OE1 GLN A 69 48.740 51.500 58.560 1.00 0.00 O +ATOM 1062 NE2 GLN A 69 50.800 51.070 57.920 1.00 0.00 N +ATOM 1063 HE21 GLN A 69 51.730 51.430 57.710 1.00 0.00 H +ATOM 1064 HE22 GLN A 69 50.540 50.100 58.010 1.00 0.00 H +ATOM 1065 C GLN A 69 50.340 55.670 61.690 1.00 0.00 C +ATOM 1066 O GLN A 69 49.290 56.250 61.710 1.00 0.00 O +ATOM 1067 N ARG A 70 51.010 55.270 62.770 1.00 0.00 N +ATOM 1068 H ARG A 70 51.770 54.750 62.370 1.00 0.00 H +ATOM 1069 CA ARG A 70 50.830 55.510 64.160 1.00 0.00 C +ATOM 1070 HA ARG A 70 51.700 55.040 64.640 1.00 0.00 H +ATOM 1071 CB ARG A 70 50.770 57.020 64.460 1.00 0.00 C +ATOM 1072 HB1 ARG A 70 51.580 57.510 63.900 1.00 0.00 H +ATOM 1073 HB2 ARG A 70 49.830 57.320 63.990 1.00 0.00 H +ATOM 1074 CG ARG A 70 50.790 57.330 66.030 1.00 0.00 C +ATOM 1075 HG1 ARG A 70 50.000 56.720 66.470 1.00 0.00 H +ATOM 1076 HG2 ARG A 70 51.690 56.830 66.400 1.00 0.00 H +ATOM 1077 CD ARG A 70 50.480 58.810 66.400 1.00 0.00 C +ATOM 1078 HD1 ARG A 70 51.180 59.520 65.950 1.00 0.00 H +ATOM 1079 HD2 ARG A 70 49.480 58.890 65.980 1.00 0.00 H +ATOM 1080 NE ARG A 70 50.550 58.990 67.870 1.00 0.00 N +ATOM 1081 HE ARG A 70 51.240 58.400 68.300 1.00 0.00 H +ATOM 1082 CZ ARG A 70 50.120 60.060 68.570 1.00 0.00 C +ATOM 1083 NH1 ARG A 70 49.360 61.020 68.020 1.00 0.00 N +ATOM 1084 HH11 ARG A 70 49.010 60.920 67.070 1.00 0.00 H +ATOM 1085 HH12 ARG A 70 48.830 61.660 68.580 1.00 0.00 H +ATOM 1086 NH2 ARG A 70 50.390 60.080 69.850 1.00 0.00 N +ATOM 1087 HH21 ARG A 70 50.880 59.320 70.290 1.00 0.00 H +ATOM 1088 HH22 ARG A 70 50.080 60.890 70.380 1.00 0.00 H +ATOM 1089 C ARG A 70 49.700 54.720 64.640 1.00 0.00 C +ATOM 1090 O ARG A 70 48.710 55.300 65.060 1.00 0.00 O +ATOM 1091 N LEU A 71 49.830 53.400 64.610 1.00 0.00 N +ATOM 1092 H LEU A 71 50.590 53.030 64.050 1.00 0.00 H +ATOM 1093 CA LEU A 71 48.960 52.420 65.240 1.00 0.00 C +ATOM 1094 HA LEU A 71 48.000 52.900 65.420 1.00 0.00 H +ATOM 1095 CB LEU A 71 48.730 51.130 64.390 1.00 0.00 C +ATOM 1096 HB1 LEU A 71 49.560 50.420 64.510 1.00 0.00 H +ATOM 1097 HB2 LEU A 71 47.880 50.530 64.700 1.00 0.00 H +ATOM 1098 CG LEU A 71 48.610 51.440 62.910 1.00 0.00 C +ATOM 1099 HG LEU A 71 49.460 52.000 62.540 1.00 0.00 H +ATOM 1100 CD1 LEU A 71 48.750 50.140 62.100 1.00 0.00 C +ATOM 1101 HD11 LEU A 71 48.790 50.350 61.030 1.00 0.00 H +ATOM 1102 HD12 LEU A 71 49.670 49.640 62.400 1.00 0.00 H +ATOM 1103 HD13 LEU A 71 47.920 49.440 62.170 1.00 0.00 H +ATOM 1104 CD2 LEU A 71 47.320 52.180 62.430 1.00 0.00 C +ATOM 1105 HD21 LEU A 71 47.360 53.230 62.720 1.00 0.00 H +ATOM 1106 HD22 LEU A 71 47.240 52.240 61.350 1.00 0.00 H +ATOM 1107 HD23 LEU A 71 46.360 51.850 62.830 1.00 0.00 H +ATOM 1108 C LEU A 71 49.610 52.010 66.590 1.00 0.00 C +ATOM 1109 O LEU A 71 48.980 51.330 67.330 1.00 0.00 O +ATOM 1110 N TYR A 72 50.810 52.510 66.920 1.00 0.00 N +ATOM 1111 H TYR A 72 51.240 53.240 66.360 1.00 0.00 H +ATOM 1112 CA TYR A 72 51.460 52.340 68.240 1.00 0.00 C +ATOM 1113 HA TYR A 72 50.670 52.500 68.990 1.00 0.00 H +ATOM 1114 CB TYR A 72 52.240 50.990 68.290 1.00 0.00 C +ATOM 1115 HB1 TYR A 72 52.910 50.970 67.430 1.00 0.00 H +ATOM 1116 HB2 TYR A 72 52.850 51.100 69.190 1.00 0.00 H +ATOM 1117 CG TYR A 72 51.460 49.710 68.390 1.00 0.00 C +ATOM 1118 CD1 TYR A 72 51.020 49.210 69.650 1.00 0.00 C +ATOM 1119 HD1 TYR A 72 51.080 49.830 70.540 1.00 0.00 H +ATOM 1120 CD2 TYR A 72 51.250 48.910 67.270 1.00 0.00 C +ATOM 1121 HD2 TYR A 72 51.670 49.100 66.290 1.00 0.00 H +ATOM 1122 CE1 TYR A 72 50.380 47.960 69.730 1.00 0.00 C +ATOM 1123 HE1 TYR A 72 50.130 47.500 70.670 1.00 0.00 H +ATOM 1124 CE2 TYR A 72 50.640 47.660 67.350 1.00 0.00 C +ATOM 1125 HE2 TYR A 72 50.550 47.030 66.480 1.00 0.00 H +ATOM 1126 CZ TYR A 72 50.120 47.280 68.580 1.00 0.00 C +ATOM 1127 OH TYR A 72 49.390 46.180 68.680 1.00 0.00 O +ATOM 1128 HH TYR A 72 48.780 46.230 69.400 1.00 0.00 H +ATOM 1129 C TYR A 72 52.380 53.600 68.280 1.00 0.00 C +ATOM 1130 O TYR A 72 52.710 54.180 67.220 1.00 0.00 O +ATOM 1131 N ASP A 73 52.620 54.050 69.520 1.00 0.00 N +ATOM 1132 H ASP A 73 52.290 53.600 70.360 1.00 0.00 H +ATOM 1133 CA ASP A 73 53.550 55.080 69.900 1.00 0.00 C +ATOM 1134 HA ASP A 73 53.810 55.560 68.960 1.00 0.00 H +ATOM 1135 CB ASP A 73 52.990 56.070 70.920 1.00 0.00 C +ATOM 1136 HB1 ASP A 73 52.320 55.510 71.570 1.00 0.00 H +ATOM 1137 HB2 ASP A 73 53.720 56.500 71.600 1.00 0.00 H +ATOM 1138 CG ASP A 73 52.220 57.210 70.200 1.00 0.00 C +ATOM 1139 OD1 ASP A 73 52.290 57.400 68.950 1.00 0.00 O +ATOM 1140 OD2 ASP A 73 51.670 58.040 70.930 1.00 0.00 O +ATOM 1141 C ASP A 73 54.820 54.390 70.500 1.00 0.00 C +ATOM 1142 O ASP A 73 54.770 53.180 70.840 1.00 0.00 O +ATOM 1143 N PRO A 74 55.960 55.100 70.560 1.00 0.00 N +ATOM 1144 CA PRO A 74 57.210 54.510 70.990 1.00 0.00 C +ATOM 1145 HA PRO A 74 57.390 53.510 70.550 1.00 0.00 H +ATOM 1146 CB PRO A 74 58.320 55.470 70.520 1.00 0.00 C +ATOM 1147 HB1 PRO A 74 59.210 55.530 71.140 1.00 0.00 H +ATOM 1148 HB2 PRO A 74 58.770 55.290 69.540 1.00 0.00 H +ATOM 1149 CG PRO A 74 57.640 56.790 70.260 1.00 0.00 C +ATOM 1150 HG1 PRO A 74 57.730 57.520 71.070 1.00 0.00 H +ATOM 1151 HG2 PRO A 74 57.990 57.350 69.380 1.00 0.00 H +ATOM 1152 CD PRO A 74 56.190 56.380 69.990 1.00 0.00 C +ATOM 1153 HD1 PRO A 74 55.470 57.140 70.290 1.00 0.00 H +ATOM 1154 HD2 PRO A 74 56.120 56.260 68.910 1.00 0.00 H +ATOM 1155 C PRO A 74 57.310 54.420 72.540 1.00 0.00 C +ATOM 1156 O PRO A 74 56.670 55.100 73.280 1.00 0.00 O +ATOM 1157 N LEU A 75 57.940 53.300 72.960 1.00 0.00 N +ATOM 1158 H LEU A 75 58.530 52.950 72.220 1.00 0.00 H +ATOM 1159 CA LEU A 75 58.370 52.900 74.270 1.00 0.00 C +ATOM 1160 HA LEU A 75 57.600 53.200 74.990 1.00 0.00 H +ATOM 1161 CB LEU A 75 58.810 51.390 74.230 1.00 0.00 C +ATOM 1162 HB1 LEU A 75 59.610 51.160 73.520 1.00 0.00 H +ATOM 1163 HB2 LEU A 75 59.250 51.190 75.210 1.00 0.00 H +ATOM 1164 CG LEU A 75 57.720 50.400 74.040 1.00 0.00 C +ATOM 1165 HG LEU A 75 57.270 50.870 73.170 1.00 0.00 H +ATOM 1166 CD1 LEU A 75 58.190 48.990 73.590 1.00 0.00 C +ATOM 1167 HD11 LEU A 75 57.430 48.220 73.520 1.00 0.00 H +ATOM 1168 HD12 LEU A 75 58.760 49.160 72.690 1.00 0.00 H +ATOM 1169 HD13 LEU A 75 58.880 48.600 74.330 1.00 0.00 H +ATOM 1170 CD2 LEU A 75 56.820 50.320 75.220 1.00 0.00 C +ATOM 1171 HD21 LEU A 75 56.430 51.260 75.600 1.00 0.00 H +ATOM 1172 HD22 LEU A 75 56.040 49.620 74.940 1.00 0.00 H +ATOM 1173 HD23 LEU A 75 57.400 49.710 75.930 1.00 0.00 H +ATOM 1174 C LEU A 75 59.560 53.750 74.710 1.00 0.00 C +ATOM 1175 O LEU A 75 59.780 54.020 75.840 1.00 0.00 O +ATOM 1176 N ASP A 76 60.410 54.090 73.740 1.00 0.00 N +ATOM 1177 H ASP A 76 60.180 53.700 72.840 1.00 0.00 H +ATOM 1178 CA ASP A 76 61.640 54.830 73.860 1.00 0.00 C +ATOM 1179 HA ASP A 76 61.470 55.760 74.400 1.00 0.00 H +ATOM 1180 CB ASP A 76 62.760 54.070 74.580 1.00 0.00 C +ATOM 1181 HB1 ASP A 76 62.420 53.630 75.520 1.00 0.00 H +ATOM 1182 HB2 ASP A 76 63.150 53.230 73.990 1.00 0.00 H +ATOM 1183 CG ASP A 76 63.840 54.980 75.020 1.00 0.00 C +ATOM 1184 OD1 ASP A 76 65.000 54.540 74.920 1.00 0.00 O +ATOM 1185 OD2 ASP A 76 63.650 56.140 75.460 1.00 0.00 O +ATOM 1186 C ASP A 76 62.050 55.210 72.410 1.00 0.00 C +ATOM 1187 O ASP A 76 61.900 54.370 71.550 1.00 0.00 O +ATOM 1188 N GLY A 77 62.410 56.470 72.170 1.00 0.00 N +ATOM 1189 H GLY A 77 62.350 57.080 72.970 1.00 0.00 H +ATOM 1190 CA GLY A 77 62.970 57.050 70.930 1.00 0.00 C +ATOM 1191 HA1 GLY A 77 63.910 57.580 71.120 1.00 0.00 H +ATOM 1192 HA2 GLY A 77 63.260 56.360 70.130 1.00 0.00 H +ATOM 1193 C GLY A 77 62.080 58.130 70.300 1.00 0.00 C +ATOM 1194 O GLY A 77 61.230 58.680 70.920 1.00 0.00 O +ATOM 1195 N MET A 78 62.400 58.600 69.080 1.00 0.00 N +ATOM 1196 H MET A 78 62.930 57.880 68.590 1.00 0.00 H +ATOM 1197 CA MET A 78 61.770 59.730 68.350 1.00 0.00 C +ATOM 1198 HA MET A 78 60.810 59.860 68.850 1.00 0.00 H +ATOM 1199 CB MET A 78 62.550 61.020 68.670 1.00 0.00 C +ATOM 1200 HB1 MET A 78 62.230 61.830 68.010 1.00 0.00 H +ATOM 1201 HB2 MET A 78 62.340 61.200 69.720 1.00 0.00 H +ATOM 1202 CG MET A 78 64.090 60.860 68.430 1.00 0.00 C +ATOM 1203 HG1 MET A 78 64.480 59.960 68.890 1.00 0.00 H +ATOM 1204 HG2 MET A 78 64.180 60.710 67.360 1.00 0.00 H +ATOM 1205 SD MET A 78 65.180 62.240 68.960 1.00 0.00 S +ATOM 1206 CE MET A 78 66.660 61.280 69.530 1.00 0.00 C +ATOM 1207 HE1 MET A 78 67.550 61.890 69.460 1.00 0.00 H +ATOM 1208 HE2 MET A 78 66.460 61.040 70.570 1.00 0.00 H +ATOM 1209 HE3 MET A 78 66.910 60.400 68.930 1.00 0.00 H +ATOM 1210 C MET A 78 61.450 59.470 66.860 1.00 0.00 C +ATOM 1211 O MET A 78 62.230 58.860 66.170 1.00 0.00 O +ATOM 1212 N VAL A 79 60.290 59.960 66.390 1.00 0.00 N +ATOM 1213 H VAL A 79 59.730 60.380 67.110 1.00 0.00 H +ATOM 1214 CA VAL A 79 59.710 59.810 65.030 1.00 0.00 C +ATOM 1215 HA VAL A 79 60.540 59.560 64.380 1.00 0.00 H +ATOM 1216 CB VAL A 79 58.650 58.690 65.010 1.00 0.00 C +ATOM 1217 HB VAL A 79 57.890 58.910 65.750 1.00 0.00 H +ATOM 1218 CG1 VAL A 79 58.060 58.620 63.670 1.00 0.00 C +ATOM 1219 HG11 VAL A 79 57.090 58.120 63.760 1.00 0.00 H +ATOM 1220 HG12 VAL A 79 58.000 59.550 63.100 1.00 0.00 H +ATOM 1221 HG13 VAL A 79 58.690 58.120 62.940 1.00 0.00 H +ATOM 1222 CG2 VAL A 79 59.240 57.300 65.270 1.00 0.00 C +ATOM 1223 HG21 VAL A 79 59.000 56.530 64.530 1.00 0.00 H +ATOM 1224 HG22 VAL A 79 60.300 57.340 65.090 1.00 0.00 H +ATOM 1225 HG23 VAL A 79 59.180 56.950 66.300 1.00 0.00 H +ATOM 1226 C VAL A 79 59.220 61.230 64.680 1.00 0.00 C +ATOM 1227 O VAL A 79 58.430 61.810 65.460 1.00 0.00 O +ATOM 1228 N SER A 80 59.710 61.790 63.570 1.00 0.00 N +ATOM 1229 H SER A 80 60.230 61.260 62.890 1.00 0.00 H +ATOM 1230 CA SER A 80 59.350 63.110 63.150 1.00 0.00 C +ATOM 1231 HA SER A 80 58.430 63.380 63.670 1.00 0.00 H +ATOM 1232 CB SER A 80 60.520 63.980 63.490 1.00 0.00 C +ATOM 1233 HB1 SER A 80 60.370 65.000 63.130 1.00 0.00 H +ATOM 1234 HB2 SER A 80 60.600 63.980 64.580 1.00 0.00 H +ATOM 1235 OG SER A 80 61.710 63.600 62.930 1.00 0.00 O +ATOM 1236 HG SER A 80 61.620 63.860 62.020 1.00 0.00 H +ATOM 1237 C SER A 80 59.120 63.020 61.660 1.00 0.00 C +ATOM 1238 O SER A 80 59.760 62.230 60.920 1.00 0.00 O +ATOM 1239 N ILE A 81 58.270 63.880 61.130 1.00 0.00 N +ATOM 1240 H ILE A 81 57.810 64.590 61.690 1.00 0.00 H +ATOM 1241 CA ILE A 81 58.130 64.130 59.690 1.00 0.00 C +ATOM 1242 HA ILE A 81 58.870 63.510 59.190 1.00 0.00 H +ATOM 1243 CB ILE A 81 56.690 63.770 59.100 1.00 0.00 C +ATOM 1244 HB ILE A 81 55.950 64.540 59.330 1.00 0.00 H +ATOM 1245 CG1 ILE A 81 55.990 62.440 59.670 1.00 0.00 C +ATOM 1246 HG11 ILE A 81 55.600 61.710 58.960 1.00 0.00 H +ATOM 1247 HG12 ILE A 81 56.760 61.910 60.210 1.00 0.00 H +ATOM 1248 CG2 ILE A 81 56.830 63.840 57.500 1.00 0.00 C +ATOM 1249 HG21 ILE A 81 57.250 64.780 57.150 1.00 0.00 H +ATOM 1250 HG22 ILE A 81 57.220 62.950 57.010 1.00 0.00 H +ATOM 1251 HG23 ILE A 81 55.820 63.840 57.070 1.00 0.00 H +ATOM 1252 CD ILE A 81 55.020 62.800 60.800 1.00 0.00 C +ATOM 1253 HD1 ILE A 81 54.280 63.520 60.470 1.00 0.00 H +ATOM 1254 HD2 ILE A 81 54.450 61.900 61.050 1.00 0.00 H +ATOM 1255 HD3 ILE A 81 55.580 63.110 61.700 1.00 0.00 H +ATOM 1256 C ILE A 81 58.370 65.670 59.440 1.00 0.00 C +ATOM 1257 O ILE A 81 57.670 66.530 59.950 1.00 0.00 O +ATOM 1258 N ASP A 82 59.460 66.020 58.730 1.00 0.00 N +ATOM 1259 H ASP A 82 59.970 65.260 58.310 1.00 0.00 H +ATOM 1260 CA ASP A 82 59.790 67.390 58.380 1.00 0.00 C +ATOM 1261 HA ASP A 82 60.730 67.150 57.860 1.00 0.00 H +ATOM 1262 CB ASP A 82 58.780 68.060 57.420 1.00 0.00 C +ATOM 1263 HB1 ASP A 82 57.810 67.890 57.850 1.00 0.00 H +ATOM 1264 HB2 ASP A 82 59.040 69.120 57.420 1.00 0.00 H +ATOM 1265 CG ASP A 82 58.950 67.520 55.980 1.00 0.00 C +ATOM 1266 OD1 ASP A 82 58.220 66.570 55.610 1.00 0.00 O +ATOM 1267 OD2 ASP A 82 59.800 68.070 55.280 1.00 0.00 O +ATOM 1268 C ASP A 82 60.280 68.240 59.580 1.00 0.00 C +ATOM 1269 O ASP A 82 60.340 69.490 59.500 1.00 0.00 O +ATOM 1270 N GLY A 83 60.720 67.560 60.710 1.00 0.00 N +ATOM 1271 H GLY A 83 60.600 66.570 60.570 1.00 0.00 H +ATOM 1272 CA GLY A 83 61.120 68.140 62.020 1.00 0.00 C +ATOM 1273 HA1 GLY A 83 62.040 67.660 62.350 1.00 0.00 H +ATOM 1274 HA2 GLY A 83 61.520 69.120 61.800 1.00 0.00 H +ATOM 1275 C GLY A 83 60.020 68.170 63.050 1.00 0.00 C +ATOM 1276 O GLY A 83 60.330 68.480 64.220 1.00 0.00 O +ATOM 1277 N GLN A 84 58.810 67.850 62.600 1.00 0.00 N +ATOM 1278 H GLN A 84 58.560 67.600 61.650 1.00 0.00 H +ATOM 1279 CA GLN A 84 57.670 67.890 63.470 1.00 0.00 C +ATOM 1280 HA GLN A 84 57.790 68.650 64.230 1.00 0.00 H +ATOM 1281 CB GLN A 84 56.430 68.230 62.520 1.00 0.00 C +ATOM 1282 HB1 GLN A 84 56.660 69.100 61.920 1.00 0.00 H +ATOM 1283 HB2 GLN A 84 56.180 67.530 61.720 1.00 0.00 H +ATOM 1284 CG GLN A 84 55.040 68.520 63.150 1.00 0.00 C +ATOM 1285 HG1 GLN A 84 54.250 68.400 62.410 1.00 0.00 H +ATOM 1286 HG2 GLN A 84 54.900 67.770 63.930 1.00 0.00 H +ATOM 1287 CD GLN A 84 54.820 69.830 63.930 1.00 0.00 C +ATOM 1288 OE1 GLN A 84 53.800 70.010 64.590 1.00 0.00 O +ATOM 1289 NE2 GLN A 84 55.730 70.730 63.800 1.00 0.00 N +ATOM 1290 HE21 GLN A 84 56.540 70.530 63.230 1.00 0.00 H +ATOM 1291 HE22 GLN A 84 55.640 71.620 64.260 1.00 0.00 H +ATOM 1292 C GLN A 84 57.410 66.460 64.000 1.00 0.00 C +ATOM 1293 O GLN A 84 57.490 65.470 63.290 1.00 0.00 O +ATOM 1294 N ASP A 85 57.080 66.310 65.310 1.00 0.00 N +ATOM 1295 H ASP A 85 56.820 67.170 65.770 1.00 0.00 H +ATOM 1296 CA ASP A 85 56.790 65.080 65.960 1.00 0.00 C +ATOM 1297 HA ASP A 85 57.520 64.310 65.690 1.00 0.00 H +ATOM 1298 CB ASP A 85 56.670 65.280 67.510 1.00 0.00 C +ATOM 1299 HB1 ASP A 85 57.420 66.040 67.780 1.00 0.00 H +ATOM 1300 HB2 ASP A 85 55.680 65.720 67.640 1.00 0.00 H +ATOM 1301 CG ASP A 85 56.870 63.990 68.230 1.00 0.00 C +ATOM 1302 OD1 ASP A 85 56.110 63.060 67.920 1.00 0.00 O +ATOM 1303 OD2 ASP A 85 57.880 63.770 68.980 1.00 0.00 O +ATOM 1304 C ASP A 85 55.410 64.600 65.460 1.00 0.00 C +ATOM 1305 O ASP A 85 54.430 65.330 65.470 1.00 0.00 O +ATOM 1306 N ILE A 86 55.390 63.300 65.100 1.00 0.00 N +ATOM 1307 H ILE A 86 56.200 62.830 65.470 1.00 0.00 H +ATOM 1308 CA ILE A 86 54.180 62.510 64.680 1.00 0.00 C +ATOM 1309 HA ILE A 86 53.680 63.130 63.940 1.00 0.00 H +ATOM 1310 CB ILE A 86 54.610 61.100 64.330 1.00 0.00 C +ATOM 1311 HB ILE A 86 55.490 61.180 63.680 1.00 0.00 H +ATOM 1312 CG1 ILE A 86 53.520 60.320 63.560 1.00 0.00 C +ATOM 1313 HG11 ILE A 86 52.660 60.230 64.220 1.00 0.00 H +ATOM 1314 HG12 ILE A 86 53.330 60.940 62.690 1.00 0.00 H +ATOM 1315 CG2 ILE A 86 54.990 60.280 65.570 1.00 0.00 C +ATOM 1316 HG21 ILE A 86 55.590 60.830 66.300 1.00 0.00 H +ATOM 1317 HG22 ILE A 86 54.130 59.880 66.090 1.00 0.00 H +ATOM 1318 HG23 ILE A 86 55.480 59.330 65.350 1.00 0.00 H +ATOM 1319 CD ILE A 86 53.920 58.990 62.900 1.00 0.00 C +ATOM 1320 HD1 ILE A 86 53.110 58.440 62.420 1.00 0.00 H +ATOM 1321 HD2 ILE A 86 54.640 59.120 62.100 1.00 0.00 H +ATOM 1322 HD3 ILE A 86 54.410 58.310 63.610 1.00 0.00 H +ATOM 1323 C ILE A 86 53.060 62.480 65.740 1.00 0.00 C +ATOM 1324 O ILE A 86 51.890 62.260 65.330 1.00 0.00 O +ATOM 1325 N ARG A 87 53.380 62.830 66.970 1.00 0.00 N +ATOM 1326 H ARG A 87 54.360 62.880 67.170 1.00 0.00 H +ATOM 1327 CA ARG A 87 52.460 62.850 68.070 1.00 0.00 C +ATOM 1328 HA ARG A 87 51.660 62.110 67.940 1.00 0.00 H +ATOM 1329 CB ARG A 87 53.100 62.440 69.330 1.00 0.00 C +ATOM 1330 HB1 ARG A 87 53.960 63.040 69.610 1.00 0.00 H +ATOM 1331 HB2 ARG A 87 52.440 62.660 70.160 1.00 0.00 H +ATOM 1332 CG ARG A 87 53.510 60.970 69.190 1.00 0.00 C +ATOM 1333 HG1 ARG A 87 52.790 60.220 68.870 1.00 0.00 H +ATOM 1334 HG2 ARG A 87 54.170 60.840 68.330 1.00 0.00 H +ATOM 1335 CD ARG A 87 54.380 60.620 70.400 1.00 0.00 C +ATOM 1336 HD1 ARG A 87 53.910 60.860 71.340 1.00 0.00 H +ATOM 1337 HD2 ARG A 87 54.500 59.540 70.270 1.00 0.00 H +ATOM 1338 NE ARG A 87 55.630 61.350 70.360 1.00 0.00 N +ATOM 1339 HE ARG A 87 55.710 62.110 69.700 1.00 0.00 H +ATOM 1340 CZ ARG A 87 56.740 61.080 71.070 1.00 0.00 C +ATOM 1341 NH1 ARG A 87 56.810 60.070 72.000 1.00 0.00 N +ATOM 1342 HH11 ARG A 87 56.050 59.430 72.170 1.00 0.00 H +ATOM 1343 HH12 ARG A 87 57.670 59.840 72.480 1.00 0.00 H +ATOM 1344 NH2 ARG A 87 57.840 61.930 71.000 1.00 0.00 N +ATOM 1345 HH21 ARG A 87 58.060 62.500 70.200 1.00 0.00 H +ATOM 1346 HH22 ARG A 87 58.620 61.780 71.630 1.00 0.00 H +ATOM 1347 C ARG A 87 51.790 64.260 68.220 1.00 0.00 C +ATOM 1348 O ARG A 87 50.650 64.320 68.720 1.00 0.00 O +ATOM 1349 N THR A 88 52.360 65.380 67.760 1.00 0.00 N +ATOM 1350 H THR A 88 53.260 65.280 67.310 1.00 0.00 H +ATOM 1351 CA THR A 88 51.950 66.780 68.070 1.00 0.00 C +ATOM 1352 HA THR A 88 51.250 66.720 68.890 1.00 0.00 H +ATOM 1353 CB THR A 88 53.160 67.750 68.230 1.00 0.00 C +ATOM 1354 HB THR A 88 52.940 68.810 68.390 1.00 0.00 H +ATOM 1355 OG1 THR A 88 54.050 67.710 67.060 1.00 0.00 O +ATOM 1356 HG1 THR A 88 54.000 66.910 66.560 1.00 0.00 H +ATOM 1357 CG2 THR A 88 54.020 67.390 69.430 1.00 0.00 C +ATOM 1358 HG21 THR A 88 54.420 66.380 69.290 1.00 0.00 H +ATOM 1359 HG22 THR A 88 54.900 68.010 69.580 1.00 0.00 H +ATOM 1360 HG23 THR A 88 53.510 67.420 70.390 1.00 0.00 H +ATOM 1361 C THR A 88 50.930 67.230 66.940 1.00 0.00 C +ATOM 1362 O THR A 88 50.450 68.370 66.970 1.00 0.00 O +ATOM 1363 N ILE A 89 50.660 66.340 65.940 1.00 0.00 N +ATOM 1364 H ILE A 89 51.270 65.540 65.820 1.00 0.00 H +ATOM 1365 CA ILE A 89 49.770 66.620 64.900 1.00 0.00 C +ATOM 1366 HA ILE A 89 49.430 67.650 64.780 1.00 0.00 H +ATOM 1367 CB ILE A 89 50.410 66.520 63.520 1.00 0.00 C +ATOM 1368 HB ILE A 89 49.780 67.060 62.820 1.00 0.00 H +ATOM 1369 CG1 ILE A 89 50.560 65.100 62.960 1.00 0.00 C +ATOM 1370 HG11 ILE A 89 51.290 64.490 63.490 1.00 0.00 H +ATOM 1371 HG12 ILE A 89 49.610 64.560 63.000 1.00 0.00 H +ATOM 1372 CG2 ILE A 89 51.770 67.350 63.400 1.00 0.00 C +ATOM 1373 HG21 ILE A 89 52.150 67.530 62.390 1.00 0.00 H +ATOM 1374 HG22 ILE A 89 51.730 68.270 63.980 1.00 0.00 H +ATOM 1375 HG23 ILE A 89 52.570 66.810 63.890 1.00 0.00 H +ATOM 1376 CD ILE A 89 50.900 65.110 61.500 1.00 0.00 C +ATOM 1377 HD1 ILE A 89 51.370 64.200 61.160 1.00 0.00 H +ATOM 1378 HD2 ILE A 89 49.970 65.230 60.940 1.00 0.00 H +ATOM 1379 HD3 ILE A 89 51.580 65.900 61.190 1.00 0.00 H +ATOM 1380 C ILE A 89 48.500 65.780 65.130 1.00 0.00 C +ATOM 1381 O ILE A 89 48.480 64.760 65.920 1.00 0.00 O +ATOM 1382 N ASN A 90 47.380 66.240 64.510 1.00 0.00 N +ATOM 1383 H ASN A 90 47.460 67.000 63.860 1.00 0.00 H +ATOM 1384 CA ASN A 90 46.120 65.570 64.400 1.00 0.00 C +ATOM 1385 HA ASN A 90 45.850 65.290 65.420 1.00 0.00 H +ATOM 1386 CB ASN A 90 45.120 66.610 63.780 1.00 0.00 C +ATOM 1387 HB1 ASN A 90 45.670 67.550 63.820 1.00 0.00 H +ATOM 1388 HB2 ASN A 90 44.980 66.510 62.700 1.00 0.00 H +ATOM 1389 CG ASN A 90 43.840 66.790 64.520 1.00 0.00 C +ATOM 1390 OD1 ASN A 90 43.920 66.800 65.750 1.00 0.00 O +ATOM 1391 ND2 ASN A 90 42.700 66.890 63.920 1.00 0.00 N +ATOM 1392 HD21 ASN A 90 42.570 66.800 62.920 1.00 0.00 H +ATOM 1393 HD22 ASN A 90 41.790 67.090 64.320 1.00 0.00 H +ATOM 1394 C ASN A 90 46.190 64.240 63.570 1.00 0.00 C +ATOM 1395 O ASN A 90 46.680 64.180 62.420 1.00 0.00 O +ATOM 1396 N VAL A 91 45.760 63.160 64.160 1.00 0.00 N +ATOM 1397 H VAL A 91 45.260 63.230 65.050 1.00 0.00 H +ATOM 1398 CA VAL A 91 45.640 61.860 63.560 1.00 0.00 C +ATOM 1399 HA VAL A 91 46.660 61.490 63.500 1.00 0.00 H +ATOM 1400 CB VAL A 91 44.890 60.880 64.510 1.00 0.00 C +ATOM 1401 HB VAL A 91 43.900 61.280 64.700 1.00 0.00 H +ATOM 1402 CG1 VAL A 91 44.800 59.370 63.930 1.00 0.00 C +ATOM 1403 HG11 VAL A 91 44.690 58.580 64.670 1.00 0.00 H +ATOM 1404 HG12 VAL A 91 43.990 59.310 63.200 1.00 0.00 H +ATOM 1405 HG13 VAL A 91 45.770 59.140 63.480 1.00 0.00 H +ATOM 1406 CG2 VAL A 91 45.650 60.730 65.800 1.00 0.00 C +ATOM 1407 HG21 VAL A 91 46.630 60.290 65.610 1.00 0.00 H +ATOM 1408 HG22 VAL A 91 45.870 61.710 66.260 1.00 0.00 H +ATOM 1409 HG23 VAL A 91 45.120 60.250 66.620 1.00 0.00 H +ATOM 1410 C VAL A 91 45.020 61.850 62.170 1.00 0.00 C +ATOM 1411 O VAL A 91 45.570 61.370 61.230 1.00 0.00 O +ATOM 1412 N ARG A 92 43.930 62.610 61.950 1.00 0.00 N +ATOM 1413 H ARG A 92 43.620 63.120 62.760 1.00 0.00 H +ATOM 1414 CA ARG A 92 43.320 62.820 60.600 1.00 0.00 C +ATOM 1415 HA ARG A 92 43.040 61.890 60.100 1.00 0.00 H +ATOM 1416 CB ARG A 92 41.980 63.580 60.850 1.00 0.00 C +ATOM 1417 HB1 ARG A 92 42.260 64.430 61.470 1.00 0.00 H +ATOM 1418 HB2 ARG A 92 41.660 63.980 59.900 1.00 0.00 H +ATOM 1419 CG ARG A 92 40.820 62.790 61.400 1.00 0.00 C +ATOM 1420 HG1 ARG A 92 40.440 62.120 60.630 1.00 0.00 H +ATOM 1421 HG2 ARG A 92 41.110 62.140 62.220 1.00 0.00 H +ATOM 1422 CD ARG A 92 39.670 63.740 61.860 1.00 0.00 C +ATOM 1423 HD1 ARG A 92 39.070 63.260 62.630 1.00 0.00 H +ATOM 1424 HD2 ARG A 92 40.090 64.650 62.310 1.00 0.00 H +ATOM 1425 NE ARG A 92 38.760 64.140 60.750 1.00 0.00 N +ATOM 1426 HE ARG A 92 39.190 63.780 59.900 1.00 0.00 H +ATOM 1427 CZ ARG A 92 37.580 64.740 60.810 1.00 0.00 C +ATOM 1428 NH1 ARG A 92 36.950 64.850 62.000 1.00 0.00 N +ATOM 1429 HH11 ARG A 92 37.460 64.840 62.860 1.00 0.00 H +ATOM 1430 HH12 ARG A 92 36.140 65.440 61.970 1.00 0.00 H +ATOM 1431 NH2 ARG A 92 37.020 65.070 59.630 1.00 0.00 N +ATOM 1432 HH21 ARG A 92 37.490 64.700 58.810 1.00 0.00 H +ATOM 1433 HH22 ARG A 92 36.330 65.790 59.510 1.00 0.00 H +ATOM 1434 C ARG A 92 44.210 63.510 59.530 1.00 0.00 C +ATOM 1435 O ARG A 92 43.860 63.590 58.350 1.00 0.00 O +ATOM 1436 N TYR A 93 45.270 64.170 59.920 1.00 0.00 N +ATOM 1437 H TYR A 93 45.480 64.130 60.910 1.00 0.00 H +ATOM 1438 CA TYR A 93 46.090 64.970 59.020 1.00 0.00 C +ATOM 1439 HA TYR A 93 45.500 65.220 58.130 1.00 0.00 H +ATOM 1440 CB TYR A 93 46.610 66.210 59.720 1.00 0.00 C +ATOM 1441 HB1 TYR A 93 45.820 66.900 60.000 1.00 0.00 H +ATOM 1442 HB2 TYR A 93 47.130 66.010 60.650 1.00 0.00 H +ATOM 1443 CG TYR A 93 47.610 67.020 58.880 1.00 0.00 C +ATOM 1444 CD1 TYR A 93 47.310 67.330 57.570 1.00 0.00 C +ATOM 1445 HD1 TYR A 93 46.340 67.210 57.120 1.00 0.00 H +ATOM 1446 CD2 TYR A 93 48.860 67.500 59.430 1.00 0.00 C +ATOM 1447 HD2 TYR A 93 49.060 67.390 60.480 1.00 0.00 H +ATOM 1448 CE1 TYR A 93 48.230 68.090 56.810 1.00 0.00 C +ATOM 1449 HE1 TYR A 93 48.020 68.240 55.760 1.00 0.00 H +ATOM 1450 CE2 TYR A 93 49.710 68.380 58.770 1.00 0.00 C +ATOM 1451 HE2 TYR A 93 50.710 68.580 59.130 1.00 0.00 H +ATOM 1452 CZ TYR A 93 49.390 68.550 57.390 1.00 0.00 C +ATOM 1453 OH TYR A 93 50.360 69.240 56.680 1.00 0.00 O +ATOM 1454 HH TYR A 93 50.800 69.900 57.200 1.00 0.00 H +ATOM 1455 C TYR A 93 47.380 64.100 58.880 1.00 0.00 C +ATOM 1456 O TYR A 93 47.860 63.960 57.770 1.00 0.00 O +ATOM 1457 N LEU A 94 47.880 63.370 59.870 1.00 0.00 N +ATOM 1458 H LEU A 94 47.330 63.430 60.710 1.00 0.00 H +ATOM 1459 CA LEU A 94 48.830 62.250 59.690 1.00 0.00 C +ATOM 1460 HA LEU A 94 49.720 62.730 59.280 1.00 0.00 H +ATOM 1461 CB LEU A 94 49.180 61.650 61.140 1.00 0.00 C +ATOM 1462 HB1 LEU A 94 49.700 62.440 61.680 1.00 0.00 H +ATOM 1463 HB2 LEU A 94 48.230 61.390 61.610 1.00 0.00 H +ATOM 1464 CG LEU A 94 50.160 60.500 61.030 1.00 0.00 C +ATOM 1465 HG LEU A 94 49.810 59.730 60.340 1.00 0.00 H +ATOM 1466 CD1 LEU A 94 51.590 60.860 60.570 1.00 0.00 C +ATOM 1467 HD11 LEU A 94 51.650 60.990 59.480 1.00 0.00 H +ATOM 1468 HD12 LEU A 94 51.860 61.830 60.970 1.00 0.00 H +ATOM 1469 HD13 LEU A 94 52.290 60.050 60.680 1.00 0.00 H +ATOM 1470 CD2 LEU A 94 50.390 59.690 62.300 1.00 0.00 C +ATOM 1471 HD21 LEU A 94 51.150 60.130 62.950 1.00 0.00 H +ATOM 1472 HD22 LEU A 94 49.420 59.500 62.760 1.00 0.00 H +ATOM 1473 HD23 LEU A 94 50.670 58.680 62.000 1.00 0.00 H +ATOM 1474 C LEU A 94 48.260 61.200 58.660 1.00 0.00 C +ATOM 1475 O LEU A 94 49.060 60.810 57.810 1.00 0.00 O +ATOM 1476 N ARG A 95 47.000 60.780 58.820 1.00 0.00 N +ATOM 1477 H ARG A 95 46.510 61.070 59.660 1.00 0.00 H +ATOM 1478 CA ARG A 95 46.290 59.920 57.920 1.00 0.00 C +ATOM 1479 HA ARG A 95 46.890 59.040 57.680 1.00 0.00 H +ATOM 1480 CB ARG A 95 44.980 59.500 58.620 1.00 0.00 C +ATOM 1481 HB1 ARG A 95 44.380 60.270 59.130 1.00 0.00 H +ATOM 1482 HB2 ARG A 95 44.320 58.990 57.920 1.00 0.00 H +ATOM 1483 CG ARG A 95 45.240 58.470 59.750 1.00 0.00 C +ATOM 1484 HG1 ARG A 95 45.950 57.730 59.390 1.00 0.00 H +ATOM 1485 HG2 ARG A 95 45.880 58.880 60.530 1.00 0.00 H +ATOM 1486 CD ARG A 95 44.000 57.780 60.260 1.00 0.00 C +ATOM 1487 HD1 ARG A 95 43.190 58.480 60.480 1.00 0.00 H +ATOM 1488 HD2 ARG A 95 43.610 57.040 59.570 1.00 0.00 H +ATOM 1489 NE ARG A 95 44.190 57.050 61.530 1.00 0.00 N +ATOM 1490 HE ARG A 95 45.140 56.750 61.680 1.00 0.00 H +ATOM 1491 CZ ARG A 95 43.270 56.500 62.300 1.00 0.00 C +ATOM 1492 NH1 ARG A 95 41.990 56.480 61.960 1.00 0.00 N +ATOM 1493 HH11 ARG A 95 41.600 56.840 61.100 1.00 0.00 H +ATOM 1494 HH12 ARG A 95 41.370 55.790 62.350 1.00 0.00 H +ATOM 1495 NH2 ARG A 95 43.590 56.000 63.550 1.00 0.00 N +ATOM 1496 HH21 ARG A 95 44.540 56.070 63.850 1.00 0.00 H +ATOM 1497 HH22 ARG A 95 42.940 55.530 64.170 1.00 0.00 H +ATOM 1498 C ARG A 95 45.980 60.640 56.610 1.00 0.00 C +ATOM 1499 O ARG A 95 45.260 60.010 55.830 1.00 0.00 O +ATOM 1500 N GLU A 96 46.270 61.890 56.370 1.00 0.00 N +ATOM 1501 H GLU A 96 46.510 62.460 57.170 1.00 0.00 H +ATOM 1502 CA GLU A 96 46.020 62.580 55.100 1.00 0.00 C +ATOM 1503 HA GLU A 96 45.240 62.180 54.460 1.00 0.00 H +ATOM 1504 CB GLU A 96 45.630 64.050 55.450 1.00 0.00 C +ATOM 1505 HB1 GLU A 96 44.810 63.980 56.160 1.00 0.00 H +ATOM 1506 HB2 GLU A 96 46.520 64.570 55.800 1.00 0.00 H +ATOM 1507 CG GLU A 96 44.960 64.780 54.350 1.00 0.00 C +ATOM 1508 HG1 GLU A 96 45.570 64.820 53.460 1.00 0.00 H +ATOM 1509 HG2 GLU A 96 44.030 64.270 54.120 1.00 0.00 H +ATOM 1510 CD GLU A 96 44.700 66.260 54.620 1.00 0.00 C +ATOM 1511 OE1 GLU A 96 45.300 67.090 53.860 1.00 0.00 O +ATOM 1512 OE2 GLU A 96 43.840 66.660 55.410 1.00 0.00 O +ATOM 1513 C GLU A 96 47.380 62.570 54.410 1.00 0.00 C +ATOM 1514 O GLU A 96 47.360 62.370 53.190 1.00 0.00 O +ATOM 1515 N ILE A 97 48.510 62.690 55.090 1.00 0.00 N +ATOM 1516 H ILE A 97 48.360 62.840 56.080 1.00 0.00 H +ATOM 1517 CA ILE A 97 49.830 62.650 54.480 1.00 0.00 C +ATOM 1518 HA ILE A 97 49.600 63.000 53.470 1.00 0.00 H +ATOM 1519 CB ILE A 97 50.850 63.540 55.200 1.00 0.00 C +ATOM 1520 HB ILE A 97 51.780 63.210 54.750 1.00 0.00 H +ATOM 1521 CG1 ILE A 97 51.190 63.110 56.590 1.00 0.00 C +ATOM 1522 HG11 ILE A 97 50.250 63.060 57.150 1.00 0.00 H +ATOM 1523 HG12 ILE A 97 51.660 62.130 56.550 1.00 0.00 H +ATOM 1524 CG2 ILE A 97 50.500 65.020 54.990 1.00 0.00 C +ATOM 1525 HG21 ILE A 97 51.410 65.620 55.020 1.00 0.00 H +ATOM 1526 HG22 ILE A 97 49.930 65.110 54.070 1.00 0.00 H +ATOM 1527 HG23 ILE A 97 49.960 65.420 55.840 1.00 0.00 H +ATOM 1528 CD ILE A 97 52.080 64.090 57.430 1.00 0.00 C +ATOM 1529 HD1 ILE A 97 52.050 63.770 58.470 1.00 0.00 H +ATOM 1530 HD2 ILE A 97 53.070 64.080 56.980 1.00 0.00 H +ATOM 1531 HD3 ILE A 97 51.730 65.130 57.490 1.00 0.00 H +ATOM 1532 C ILE A 97 50.250 61.170 54.310 1.00 0.00 C +ATOM 1533 O ILE A 97 50.750 60.820 53.250 1.00 0.00 O +ATOM 1534 N ILE A 98 50.020 60.230 55.240 1.00 0.00 N +ATOM 1535 H ILE A 98 49.660 60.520 56.140 1.00 0.00 H +ATOM 1536 CA ILE A 98 50.220 58.820 54.990 1.00 0.00 C +ATOM 1537 HA ILE A 98 51.190 58.710 54.500 1.00 0.00 H +ATOM 1538 CB ILE A 98 50.270 58.040 56.390 1.00 0.00 C +ATOM 1539 HB ILE A 98 49.320 58.300 56.860 1.00 0.00 H +ATOM 1540 CG1 ILE A 98 51.400 58.590 57.360 1.00 0.00 C +ATOM 1541 HG11 ILE A 98 51.430 59.680 57.340 1.00 0.00 H +ATOM 1542 HG12 ILE A 98 51.190 58.470 58.430 1.00 0.00 H +ATOM 1543 CG2 ILE A 98 50.310 56.550 56.320 1.00 0.00 C +ATOM 1544 HG21 ILE A 98 51.180 56.100 55.860 1.00 0.00 H +ATOM 1545 HG22 ILE A 98 50.180 56.020 57.270 1.00 0.00 H +ATOM 1546 HG23 ILE A 98 49.540 56.060 55.740 1.00 0.00 H +ATOM 1547 CD ILE A 98 52.810 58.140 57.010 1.00 0.00 C +ATOM 1548 HD1 ILE A 98 52.800 57.050 56.970 1.00 0.00 H +ATOM 1549 HD2 ILE A 98 53.210 58.510 56.080 1.00 0.00 H +ATOM 1550 HD3 ILE A 98 53.500 58.560 57.740 1.00 0.00 H +ATOM 1551 C ILE A 98 49.040 58.350 54.110 1.00 0.00 C +ATOM 1552 O ILE A 98 47.830 58.630 54.400 1.00 0.00 O +ATOM 1553 N GLY A 99 49.360 57.560 53.110 1.00 0.00 N +ATOM 1554 H GLY A 99 50.350 57.550 52.930 1.00 0.00 H +ATOM 1555 CA GLY A 99 48.520 56.670 52.290 1.00 0.00 C +ATOM 1556 HA1 GLY A 99 47.510 56.660 52.690 1.00 0.00 H +ATOM 1557 HA2 GLY A 99 48.510 57.070 51.270 1.00 0.00 H +ATOM 1558 C GLY A 99 49.080 55.290 52.360 1.00 0.00 C +ATOM 1559 O GLY A 99 50.270 55.170 52.720 1.00 0.00 O +ATOM 1560 N VAL A 100 48.340 54.180 52.180 1.00 0.00 N +ATOM 1561 H VAL A 100 47.460 54.370 51.740 1.00 0.00 H +ATOM 1562 CA VAL A 100 48.730 52.800 52.420 1.00 0.00 C +ATOM 1563 HA VAL A 100 49.790 52.830 52.170 1.00 0.00 H +ATOM 1564 CB VAL A 100 48.500 52.460 53.970 1.00 0.00 C +ATOM 1565 HB VAL A 100 49.040 53.210 54.530 1.00 0.00 H +ATOM 1566 CG1 VAL A 100 47.030 52.730 54.420 1.00 0.00 C +ATOM 1567 HG11 VAL A 100 46.900 52.560 55.490 1.00 0.00 H +ATOM 1568 HG12 VAL A 100 46.730 53.770 54.310 1.00 0.00 H +ATOM 1569 HG13 VAL A 100 46.320 52.070 53.920 1.00 0.00 H +ATOM 1570 CG2 VAL A 100 49.020 51.060 54.320 1.00 0.00 C +ATOM 1571 HG21 VAL A 100 48.900 51.020 55.400 1.00 0.00 H +ATOM 1572 HG22 VAL A 100 48.460 50.260 53.810 1.00 0.00 H +ATOM 1573 HG23 VAL A 100 50.080 50.940 54.090 1.00 0.00 H +ATOM 1574 C VAL A 100 48.090 51.840 51.360 1.00 0.00 C +ATOM 1575 O VAL A 100 46.880 51.780 51.210 1.00 0.00 O +ATOM 1576 N VAL A 101 48.860 51.060 50.560 1.00 0.00 N +ATOM 1577 H VAL A 101 49.810 51.220 50.830 1.00 0.00 H +ATOM 1578 CA VAL A 101 48.410 49.910 49.750 1.00 0.00 C +ATOM 1579 HA VAL A 101 47.350 49.930 49.510 1.00 0.00 H +ATOM 1580 CB VAL A 101 49.070 49.960 48.420 1.00 0.00 C +ATOM 1581 HB VAL A 101 50.150 49.990 48.540 1.00 0.00 H +ATOM 1582 CG1 VAL A 101 48.570 48.870 47.420 1.00 0.00 C +ATOM 1583 HG11 VAL A 101 49.170 49.000 46.520 1.00 0.00 H +ATOM 1584 HG12 VAL A 101 48.640 47.840 47.780 1.00 0.00 H +ATOM 1585 HG13 VAL A 101 47.550 48.870 47.070 1.00 0.00 H +ATOM 1586 CG2 VAL A 101 48.720 51.330 47.840 1.00 0.00 C +ATOM 1587 HG21 VAL A 101 49.170 51.480 46.860 1.00 0.00 H +ATOM 1588 HG22 VAL A 101 47.640 51.480 47.780 1.00 0.00 H +ATOM 1589 HG23 VAL A 101 49.110 52.180 48.400 1.00 0.00 H +ATOM 1590 C VAL A 101 48.800 48.580 50.510 1.00 0.00 C +ATOM 1591 O VAL A 101 49.940 48.300 50.810 1.00 0.00 O +ATOM 1592 N SER A 102 47.730 47.910 50.940 1.00 0.00 N +ATOM 1593 H SER A 102 46.770 48.160 50.740 1.00 0.00 H +ATOM 1594 CA SER A 102 47.820 46.820 51.950 1.00 0.00 C +ATOM 1595 HA SER A 102 48.630 46.940 52.670 1.00 0.00 H +ATOM 1596 CB SER A 102 46.490 46.770 52.740 1.00 0.00 C +ATOM 1597 HB1 SER A 102 45.570 46.820 52.170 1.00 0.00 H +ATOM 1598 HB2 SER A 102 46.410 45.820 53.270 1.00 0.00 H +ATOM 1599 OG SER A 102 46.380 47.850 53.610 1.00 0.00 O +ATOM 1600 HG SER A 102 45.890 48.540 53.160 1.00 0.00 H +ATOM 1601 C SER A 102 47.940 45.500 51.150 1.00 0.00 C +ATOM 1602 O SER A 102 47.380 45.330 50.030 1.00 0.00 O +ATOM 1603 N GLN A 103 48.360 44.410 51.890 1.00 0.00 N +ATOM 1604 H GLN A 103 48.690 44.590 52.830 1.00 0.00 H +ATOM 1605 CA GLN A 103 48.420 43.000 51.320 1.00 0.00 C +ATOM 1606 HA GLN A 103 48.850 43.050 50.320 1.00 0.00 H +ATOM 1607 CB GLN A 103 49.460 42.240 52.210 1.00 0.00 C +ATOM 1608 HB1 GLN A 103 50.350 42.840 52.330 1.00 0.00 H +ATOM 1609 HB2 GLN A 103 49.140 41.950 53.210 1.00 0.00 H +ATOM 1610 CG GLN A 103 49.930 40.880 51.570 1.00 0.00 C +ATOM 1611 HG1 GLN A 103 49.010 40.300 51.420 1.00 0.00 H +ATOM 1612 HG2 GLN A 103 50.300 41.120 50.570 1.00 0.00 H +ATOM 1613 CD GLN A 103 50.960 40.070 52.360 1.00 0.00 C +ATOM 1614 OE1 GLN A 103 51.330 38.960 51.960 1.00 0.00 O +ATOM 1615 NE2 GLN A 103 51.220 40.530 53.510 1.00 0.00 N +ATOM 1616 HE21 GLN A 103 50.690 41.370 53.740 1.00 0.00 H +ATOM 1617 HE22 GLN A 103 51.870 40.110 54.150 1.00 0.00 H +ATOM 1618 C GLN A 103 47.020 42.440 51.130 1.00 0.00 C +ATOM 1619 O GLN A 103 46.760 41.660 50.170 1.00 0.00 O +ATOM 1620 N GLU A 104 46.130 42.850 52.000 1.00 0.00 N +ATOM 1621 H GLU A 104 46.400 43.480 52.730 1.00 0.00 H +ATOM 1622 CA GLU A 104 44.660 42.610 51.970 1.00 0.00 C +ATOM 1623 HA GLU A 104 44.410 41.560 51.850 1.00 0.00 H +ATOM 1624 CB GLU A 104 44.130 42.910 53.410 1.00 0.00 C +ATOM 1625 HB1 GLU A 104 44.910 42.420 54.000 1.00 0.00 H +ATOM 1626 HB2 GLU A 104 44.130 43.990 53.630 1.00 0.00 H +ATOM 1627 CG GLU A 104 42.930 42.180 54.050 1.00 0.00 C +ATOM 1628 HG1 GLU A 104 42.020 42.630 53.650 1.00 0.00 H +ATOM 1629 HG2 GLU A 104 42.830 41.110 53.850 1.00 0.00 H +ATOM 1630 CD GLU A 104 42.770 42.400 55.540 1.00 0.00 C +ATOM 1631 OE1 GLU A 104 41.730 41.850 56.070 1.00 0.00 O +ATOM 1632 OE2 GLU A 104 43.450 43.250 56.200 1.00 0.00 O +ATOM 1633 C GLU A 104 43.900 43.380 50.940 1.00 0.00 C +ATOM 1634 O GLU A 104 43.770 44.580 51.120 1.00 0.00 O +ATOM 1635 N PRO A 105 43.360 42.750 49.840 1.00 0.00 N +ATOM 1636 CA PRO A 105 42.550 43.470 48.800 1.00 0.00 C +ATOM 1637 HA PRO A 105 42.820 44.430 48.380 1.00 0.00 H +ATOM 1638 CB PRO A 105 42.610 42.480 47.660 1.00 0.00 C +ATOM 1639 HB1 PRO A 105 41.980 42.670 46.780 1.00 0.00 H +ATOM 1640 HB2 PRO A 105 43.610 42.590 47.260 1.00 0.00 H +ATOM 1641 CG PRO A 105 42.700 41.110 48.270 1.00 0.00 C +ATOM 1642 HG1 PRO A 105 41.720 40.700 48.490 1.00 0.00 H +ATOM 1643 HG2 PRO A 105 43.180 40.420 47.570 1.00 0.00 H +ATOM 1644 CD PRO A 105 43.520 41.330 49.520 1.00 0.00 C +ATOM 1645 HD1 PRO A 105 43.160 40.680 50.320 1.00 0.00 H +ATOM 1646 HD2 PRO A 105 44.550 41.050 49.340 1.00 0.00 H +ATOM 1647 C PRO A 105 41.090 43.730 49.280 1.00 0.00 C +ATOM 1648 O PRO A 105 40.120 43.310 48.560 1.00 0.00 O +ATOM 1649 N VAL A 106 40.940 44.400 50.380 1.00 0.00 N +ATOM 1650 H VAL A 106 41.720 44.760 50.900 1.00 0.00 H +ATOM 1651 CA VAL A 106 39.680 44.760 51.070 1.00 0.00 C +ATOM 1652 HA VAL A 106 39.110 43.840 50.940 1.00 0.00 H +ATOM 1653 CB VAL A 106 40.100 45.010 52.600 1.00 0.00 C +ATOM 1654 HB VAL A 106 40.740 44.180 52.910 1.00 0.00 H +ATOM 1655 CG1 VAL A 106 40.870 46.340 52.950 1.00 0.00 C +ATOM 1656 HG11 VAL A 106 40.290 47.250 53.130 1.00 0.00 H +ATOM 1657 HG12 VAL A 106 41.260 46.250 53.960 1.00 0.00 H +ATOM 1658 HG13 VAL A 106 41.750 46.470 52.310 1.00 0.00 H +ATOM 1659 CG2 VAL A 106 38.760 44.940 53.370 1.00 0.00 C +ATOM 1660 HG21 VAL A 106 38.280 45.880 53.160 1.00 0.00 H +ATOM 1661 HG22 VAL A 106 38.030 44.160 53.160 1.00 0.00 H +ATOM 1662 HG23 VAL A 106 39.040 44.820 54.410 1.00 0.00 H +ATOM 1663 C VAL A 106 39.040 46.020 50.400 1.00 0.00 C +ATOM 1664 O VAL A 106 39.770 46.910 50.060 1.00 0.00 O +ATOM 1665 N LEU A 107 37.770 46.050 50.300 1.00 0.00 N +ATOM 1666 H LEU A 107 37.210 45.260 50.570 1.00 0.00 H +ATOM 1667 CA LEU A 107 37.010 47.270 49.980 1.00 0.00 C +ATOM 1668 HA LEU A 107 37.680 48.130 49.890 1.00 0.00 H +ATOM 1669 CB LEU A 107 36.250 47.290 48.590 1.00 0.00 C +ATOM 1670 HB1 LEU A 107 35.680 46.370 48.520 1.00 0.00 H +ATOM 1671 HB2 LEU A 107 35.500 48.080 48.540 1.00 0.00 H +ATOM 1672 CG LEU A 107 37.220 47.300 47.350 1.00 0.00 C +ATOM 1673 HG LEU A 107 37.750 46.350 47.420 1.00 0.00 H +ATOM 1674 CD1 LEU A 107 36.390 47.330 46.120 1.00 0.00 C +ATOM 1675 HD11 LEU A 107 36.980 47.290 45.210 1.00 0.00 H +ATOM 1676 HD12 LEU A 107 35.640 46.550 46.030 1.00 0.00 H +ATOM 1677 HD13 LEU A 107 35.770 48.230 46.040 1.00 0.00 H +ATOM 1678 CD2 LEU A 107 38.260 48.480 47.250 1.00 0.00 C +ATOM 1679 HD21 LEU A 107 38.580 48.580 46.210 1.00 0.00 H +ATOM 1680 HD22 LEU A 107 37.910 49.480 47.490 1.00 0.00 H +ATOM 1681 HD23 LEU A 107 39.100 48.260 47.900 1.00 0.00 H +ATOM 1682 C LEU A 107 35.940 47.490 51.050 1.00 0.00 C +ATOM 1683 O LEU A 107 35.620 46.550 51.760 1.00 0.00 O +ATOM 1684 N PHE A 108 35.500 48.800 51.220 1.00 0.00 N +ATOM 1685 H PHE A 108 35.810 49.510 50.560 1.00 0.00 H +ATOM 1686 CA PHE A 108 34.510 49.210 52.260 1.00 0.00 C +ATOM 1687 HA PHE A 108 34.620 48.700 53.220 1.00 0.00 H +ATOM 1688 CB PHE A 108 34.530 50.760 52.500 1.00 0.00 C +ATOM 1689 HB1 PHE A 108 34.560 51.320 51.570 1.00 0.00 H +ATOM 1690 HB2 PHE A 108 33.690 51.070 53.120 1.00 0.00 H +ATOM 1691 CG PHE A 108 35.820 51.290 53.200 1.00 0.00 C +ATOM 1692 CD1 PHE A 108 35.960 50.950 54.530 1.00 0.00 C +ATOM 1693 HD1 PHE A 108 35.230 50.400 55.120 1.00 0.00 H +ATOM 1694 CD2 PHE A 108 36.770 51.930 52.460 1.00 0.00 C +ATOM 1695 HD2 PHE A 108 36.580 52.190 51.430 1.00 0.00 H +ATOM 1696 CE1 PHE A 108 37.100 51.390 55.270 1.00 0.00 C +ATOM 1697 HE1 PHE A 108 37.220 51.170 56.330 1.00 0.00 H +ATOM 1698 CE2 PHE A 108 37.840 52.500 53.230 1.00 0.00 C +ATOM 1699 HE2 PHE A 108 38.500 53.270 52.860 1.00 0.00 H +ATOM 1700 CZ PHE A 108 38.050 52.180 54.610 1.00 0.00 C +ATOM 1701 HZ PHE A 108 38.930 52.580 55.080 1.00 0.00 H +ATOM 1702 C PHE A 108 33.110 48.860 51.670 1.00 0.00 C +ATOM 1703 O PHE A 108 32.890 48.820 50.420 1.00 0.00 O +ATOM 1704 N ALA A 109 32.170 48.620 52.510 1.00 0.00 N +ATOM 1705 H ALA A 109 32.470 48.790 53.460 1.00 0.00 H +ATOM 1706 CA ALA A 109 30.980 47.830 52.340 1.00 0.00 C +ATOM 1707 HA ALA A 109 31.310 47.050 51.660 1.00 0.00 H +ATOM 1708 CB ALA A 109 30.640 47.160 53.600 1.00 0.00 C +ATOM 1709 HB1 ALA A 109 29.880 46.380 53.560 1.00 0.00 H +ATOM 1710 HB2 ALA A 109 31.570 46.720 53.960 1.00 0.00 H +ATOM 1711 HB3 ALA A 109 30.300 47.840 54.380 1.00 0.00 H +ATOM 1712 C ALA A 109 29.830 48.640 51.710 1.00 0.00 C +ATOM 1713 O ALA A 109 28.890 48.980 52.350 1.00 0.00 O +ATOM 1714 N THR A 110 30.170 49.040 50.470 1.00 0.00 N +ATOM 1715 H THR A 110 30.960 48.530 50.090 1.00 0.00 H +ATOM 1716 CA THR A 110 29.670 50.120 49.650 1.00 0.00 C +ATOM 1717 HA THR A 110 28.620 50.240 49.890 1.00 0.00 H +ATOM 1718 CB THR A 110 30.130 51.530 50.080 1.00 0.00 C +ATOM 1719 HB THR A 110 29.940 52.160 49.200 1.00 0.00 H +ATOM 1720 OG1 THR A 110 31.500 51.560 50.330 1.00 0.00 O +ATOM 1721 HG1 THR A 110 31.580 51.280 51.240 1.00 0.00 H +ATOM 1722 CG2 THR A 110 29.370 52.180 51.240 1.00 0.00 C +ATOM 1723 HG21 THR A 110 29.790 53.180 51.370 1.00 0.00 H +ATOM 1724 HG22 THR A 110 28.290 52.290 51.110 1.00 0.00 H +ATOM 1725 HG23 THR A 110 29.390 51.630 52.190 1.00 0.00 H +ATOM 1726 C THR A 110 29.730 49.730 48.140 1.00 0.00 C +ATOM 1727 O THR A 110 30.510 48.870 47.780 1.00 0.00 O +ATOM 1728 N THR A 111 28.870 50.380 47.320 1.00 0.00 N +ATOM 1729 H THR A 111 28.410 51.200 47.700 1.00 0.00 H +ATOM 1730 CA THR A 111 29.050 50.430 45.880 1.00 0.00 C +ATOM 1731 HA THR A 111 29.130 49.450 45.410 1.00 0.00 H +ATOM 1732 CB THR A 111 27.870 51.090 45.260 1.00 0.00 C +ATOM 1733 HB THR A 111 27.970 51.120 44.170 1.00 0.00 H +ATOM 1734 OG1 THR A 111 27.680 52.430 45.660 1.00 0.00 O +ATOM 1735 HG1 THR A 111 27.510 52.490 46.590 1.00 0.00 H +ATOM 1736 CG2 THR A 111 26.470 50.380 45.460 1.00 0.00 C +ATOM 1737 HG21 THR A 111 26.460 49.410 44.960 1.00 0.00 H +ATOM 1738 HG22 THR A 111 26.130 50.370 46.490 1.00 0.00 H +ATOM 1739 HG23 THR A 111 25.780 51.070 44.960 1.00 0.00 H +ATOM 1740 C THR A 111 30.390 51.160 45.470 1.00 0.00 C +ATOM 1741 O THR A 111 30.990 51.750 46.310 1.00 0.00 O +ATOM 1742 N ILE A 112 30.860 51.070 44.270 1.00 0.00 N +ATOM 1743 H ILE A 112 30.180 50.670 43.630 1.00 0.00 H +ATOM 1744 CA ILE A 112 32.240 51.430 43.830 1.00 0.00 C +ATOM 1745 HA ILE A 112 33.070 51.050 44.420 1.00 0.00 H +ATOM 1746 CB ILE A 112 32.490 50.900 42.400 1.00 0.00 C +ATOM 1747 HB ILE A 112 31.860 51.460 41.720 1.00 0.00 H +ATOM 1748 CG1 ILE A 112 32.200 49.400 42.280 1.00 0.00 C +ATOM 1749 HG11 ILE A 112 32.620 48.730 43.040 1.00 0.00 H +ATOM 1750 HG12 ILE A 112 31.160 49.180 42.500 1.00 0.00 H +ATOM 1751 CG2 ILE A 112 33.860 51.080 41.820 1.00 0.00 C +ATOM 1752 HG21 ILE A 112 34.040 52.150 41.960 1.00 0.00 H +ATOM 1753 HG22 ILE A 112 34.720 50.640 42.310 1.00 0.00 H +ATOM 1754 HG23 ILE A 112 33.920 50.930 40.750 1.00 0.00 H +ATOM 1755 CD ILE A 112 32.320 48.720 40.930 1.00 0.00 C +ATOM 1756 HD1 ILE A 112 33.360 48.590 40.620 1.00 0.00 H +ATOM 1757 HD2 ILE A 112 31.970 47.680 40.990 1.00 0.00 H +ATOM 1758 HD3 ILE A 112 31.700 49.160 40.140 1.00 0.00 H +ATOM 1759 C ILE A 112 32.470 52.960 43.870 1.00 0.00 C +ATOM 1760 O ILE A 112 33.590 53.370 44.050 1.00 0.00 O +ATOM 1761 N ALA A 113 31.340 53.670 43.620 1.00 0.00 N +ATOM 1762 H ALA A 113 30.510 53.110 43.730 1.00 0.00 H +ATOM 1763 CA ALA A 113 31.260 55.120 43.600 1.00 0.00 C +ATOM 1764 HA ALA A 113 31.970 55.510 42.860 1.00 0.00 H +ATOM 1765 CB ALA A 113 29.860 55.580 43.230 1.00 0.00 C +ATOM 1766 HB1 ALA A 113 29.030 54.950 43.570 1.00 0.00 H +ATOM 1767 HB2 ALA A 113 29.560 56.580 43.500 1.00 0.00 H +ATOM 1768 HB3 ALA A 113 29.780 55.540 42.150 1.00 0.00 H +ATOM 1769 C ALA A 113 31.440 55.620 44.990 1.00 0.00 C +ATOM 1770 O ALA A 113 32.330 56.460 45.200 1.00 0.00 O +ATOM 1771 N GLU A 114 30.690 54.970 45.950 1.00 0.00 N +ATOM 1772 H GLU A 114 30.290 54.090 45.670 1.00 0.00 H +ATOM 1773 CA GLU A 114 30.710 55.330 47.400 1.00 0.00 C +ATOM 1774 HA GLU A 114 30.570 56.410 47.520 1.00 0.00 H +ATOM 1775 CB GLU A 114 29.400 54.710 47.990 1.00 0.00 C +ATOM 1776 HB1 GLU A 114 29.250 53.710 47.610 1.00 0.00 H +ATOM 1777 HB2 GLU A 114 29.440 54.630 49.080 1.00 0.00 H +ATOM 1778 CG GLU A 114 28.170 55.420 47.460 1.00 0.00 C +ATOM 1779 HG1 GLU A 114 28.280 55.490 46.370 1.00 0.00 H +ATOM 1780 HG2 GLU A 114 27.210 54.930 47.510 1.00 0.00 H +ATOM 1781 CD GLU A 114 27.860 56.860 47.920 1.00 0.00 C +ATOM 1782 OE1 GLU A 114 28.220 57.240 49.010 1.00 0.00 O +ATOM 1783 OE2 GLU A 114 27.320 57.660 47.110 1.00 0.00 O +ATOM 1784 C GLU A 114 31.950 54.850 48.080 1.00 0.00 C +ATOM 1785 O GLU A 114 32.200 55.500 49.060 1.00 0.00 O +ATOM 1786 N ASN A 115 32.650 53.880 47.600 1.00 0.00 N +ATOM 1787 H ASN A 115 32.230 53.400 46.820 1.00 0.00 H +ATOM 1788 CA ASN A 115 33.930 53.420 48.110 1.00 0.00 C +ATOM 1789 HA ASN A 115 33.750 53.160 49.160 1.00 0.00 H +ATOM 1790 CB ASN A 115 34.390 52.180 47.290 1.00 0.00 C +ATOM 1791 HB1 ASN A 115 33.650 52.050 46.510 1.00 0.00 H +ATOM 1792 HB2 ASN A 115 35.330 52.220 46.760 1.00 0.00 H +ATOM 1793 CG ASN A 115 34.520 50.990 48.150 1.00 0.00 C +ATOM 1794 OD1 ASN A 115 35.610 50.690 48.700 1.00 0.00 O +ATOM 1795 ND2 ASN A 115 33.470 50.240 48.250 1.00 0.00 N +ATOM 1796 HD21 ASN A 115 32.590 50.410 47.790 1.00 0.00 H +ATOM 1797 HD22 ASN A 115 33.610 49.480 48.910 1.00 0.00 H +ATOM 1798 C ASN A 115 35.030 54.540 48.010 1.00 0.00 C +ATOM 1799 O ASN A 115 35.990 54.580 48.800 1.00 0.00 O +ATOM 1800 N ILE A 116 35.030 55.360 46.950 1.00 0.00 N +ATOM 1801 H ILE A 116 34.310 55.180 46.280 1.00 0.00 H +ATOM 1802 CA ILE A 116 35.940 56.560 46.710 1.00 0.00 C +ATOM 1803 HA ILE A 116 36.930 56.250 47.030 1.00 0.00 H +ATOM 1804 CB ILE A 116 35.960 56.780 45.180 1.00 0.00 C +ATOM 1805 HB ILE A 116 34.950 56.850 44.770 1.00 0.00 H +ATOM 1806 CG1 ILE A 116 36.680 55.530 44.570 1.00 0.00 C +ATOM 1807 HG11 ILE A 116 37.750 55.730 44.530 1.00 0.00 H +ATOM 1808 HG12 ILE A 116 36.550 54.610 45.150 1.00 0.00 H +ATOM 1809 CG2 ILE A 116 36.600 58.140 44.810 1.00 0.00 C +ATOM 1810 HG21 ILE A 116 37.480 58.340 45.420 1.00 0.00 H +ATOM 1811 HG22 ILE A 116 36.920 58.200 43.770 1.00 0.00 H +ATOM 1812 HG23 ILE A 116 35.950 58.960 45.100 1.00 0.00 H +ATOM 1813 CD ILE A 116 36.320 55.280 43.090 1.00 0.00 C +ATOM 1814 HD1 ILE A 116 36.680 54.290 42.810 1.00 0.00 H +ATOM 1815 HD2 ILE A 116 35.230 55.250 43.030 1.00 0.00 H +ATOM 1816 HD3 ILE A 116 36.830 55.920 42.390 1.00 0.00 H +ATOM 1817 C ILE A 116 35.370 57.730 47.540 1.00 0.00 C +ATOM 1818 O ILE A 116 36.150 58.610 47.900 1.00 0.00 O +ATOM 1819 N ARG A 117 34.130 57.760 48.030 1.00 0.00 N +ATOM 1820 H ARG A 117 33.540 57.020 47.680 1.00 0.00 H +ATOM 1821 CA ARG A 117 33.580 58.730 49.020 1.00 0.00 C +ATOM 1822 HA ARG A 117 33.980 59.720 48.820 1.00 0.00 H +ATOM 1823 CB ARG A 117 32.030 58.940 48.920 1.00 0.00 C +ATOM 1824 HB1 ARG A 117 31.590 57.940 48.930 1.00 0.00 H +ATOM 1825 HB2 ARG A 117 31.570 59.500 49.730 1.00 0.00 H +ATOM 1826 CG ARG A 117 31.560 59.630 47.630 1.00 0.00 C +ATOM 1827 HG1 ARG A 117 31.970 60.630 47.770 1.00 0.00 H +ATOM 1828 HG2 ARG A 117 32.030 59.260 46.720 1.00 0.00 H +ATOM 1829 CD ARG A 117 29.990 59.870 47.570 1.00 0.00 C +ATOM 1830 HD1 ARG A 117 29.470 58.930 47.640 1.00 0.00 H +ATOM 1831 HD2 ARG A 117 29.700 60.510 48.420 1.00 0.00 H +ATOM 1832 NE ARG A 117 29.760 60.620 46.350 1.00 0.00 N +ATOM 1833 HE ARG A 117 29.960 61.600 46.440 1.00 0.00 H +ATOM 1834 CZ ARG A 117 29.170 60.190 45.210 1.00 0.00 C +ATOM 1835 NH1 ARG A 117 28.500 59.040 45.090 1.00 0.00 N +ATOM 1836 HH11 ARG A 117 28.250 58.420 45.860 1.00 0.00 H +ATOM 1837 HH12 ARG A 117 27.950 58.750 44.300 1.00 0.00 H +ATOM 1838 NH2 ARG A 117 29.310 61.030 44.210 1.00 0.00 N +ATOM 1839 HH21 ARG A 117 29.610 61.990 44.200 1.00 0.00 H +ATOM 1840 HH22 ARG A 117 28.850 60.720 43.370 1.00 0.00 H +ATOM 1841 C ARG A 117 33.870 58.200 50.500 1.00 0.00 C +ATOM 1842 O ARG A 117 33.220 58.740 51.420 1.00 0.00 O +ATOM 1843 N TYR A 118 34.880 57.330 50.600 1.00 0.00 N +ATOM 1844 H TYR A 118 35.320 57.150 49.720 1.00 0.00 H +ATOM 1845 CA TYR A 118 35.690 57.270 51.780 1.00 0.00 C +ATOM 1846 HA TYR A 118 35.110 57.780 52.560 1.00 0.00 H +ATOM 1847 CB TYR A 118 36.000 55.740 52.210 1.00 0.00 C +ATOM 1848 HB1 TYR A 118 36.410 55.260 51.320 1.00 0.00 H +ATOM 1849 HB2 TYR A 118 36.850 55.810 52.890 1.00 0.00 H +ATOM 1850 CG TYR A 118 34.890 55.030 52.880 1.00 0.00 C +ATOM 1851 CD1 TYR A 118 34.840 54.680 54.240 1.00 0.00 C +ATOM 1852 HD1 TYR A 118 35.640 55.050 54.860 1.00 0.00 H +ATOM 1853 CD2 TYR A 118 33.790 54.740 52.010 1.00 0.00 C +ATOM 1854 HD2 TYR A 118 33.870 55.000 50.970 1.00 0.00 H +ATOM 1855 CE1 TYR A 118 33.730 54.070 54.800 1.00 0.00 C +ATOM 1856 HE1 TYR A 118 33.680 53.950 55.880 1.00 0.00 H +ATOM 1857 CE2 TYR A 118 32.720 54.030 52.550 1.00 0.00 C +ATOM 1858 HE2 TYR A 118 31.970 53.770 51.820 1.00 0.00 H +ATOM 1859 CZ TYR A 118 32.640 53.760 53.940 1.00 0.00 C +ATOM 1860 OH TYR A 118 31.570 53.040 54.400 1.00 0.00 O +ATOM 1861 HH TYR A 118 31.710 52.690 55.270 1.00 0.00 H +ATOM 1862 C TYR A 118 37.100 58.010 51.570 1.00 0.00 C +ATOM 1863 O TYR A 118 37.750 57.770 50.560 1.00 0.00 O +ATOM 1864 N GLY A 119 37.530 58.840 52.560 1.00 0.00 N +ATOM 1865 H GLY A 119 36.850 59.200 53.210 1.00 0.00 H +ATOM 1866 CA GLY A 119 38.740 59.720 52.430 1.00 0.00 C +ATOM 1867 HA1 GLY A 119 39.400 59.400 53.240 1.00 0.00 H +ATOM 1868 HA2 GLY A 119 39.260 59.570 51.480 1.00 0.00 H +ATOM 1869 C GLY A 119 38.470 61.200 52.590 1.00 0.00 C +ATOM 1870 O GLY A 119 38.740 61.810 53.630 1.00 0.00 O +ATOM 1871 N ARG A 120 38.010 61.790 51.540 1.00 0.00 N +ATOM 1872 H ARG A 120 37.770 61.220 50.730 1.00 0.00 H +ATOM 1873 CA ARG A 120 37.460 63.100 51.560 1.00 0.00 C +ATOM 1874 HA ARG A 120 37.790 63.670 52.420 1.00 0.00 H +ATOM 1875 CB ARG A 120 37.850 63.660 50.150 1.00 0.00 C +ATOM 1876 HB1 ARG A 120 38.940 63.520 50.100 1.00 0.00 H +ATOM 1877 HB2 ARG A 120 37.460 62.990 49.380 1.00 0.00 H +ATOM 1878 CG ARG A 120 37.480 65.090 49.800 1.00 0.00 C +ATOM 1879 HG1 ARG A 120 36.550 65.300 50.330 1.00 0.00 H +ATOM 1880 HG2 ARG A 120 38.270 65.710 50.210 1.00 0.00 H +ATOM 1881 CD ARG A 120 37.390 65.490 48.350 1.00 0.00 C +ATOM 1882 HD1 ARG A 120 36.560 64.980 47.860 1.00 0.00 H +ATOM 1883 HD2 ARG A 120 37.350 66.580 48.400 1.00 0.00 H +ATOM 1884 NE ARG A 120 38.620 65.180 47.570 1.00 0.00 N +ATOM 1885 HE ARG A 120 39.260 64.620 48.120 1.00 0.00 H +ATOM 1886 CZ ARG A 120 38.700 65.450 46.290 1.00 0.00 C +ATOM 1887 NH1 ARG A 120 37.700 65.990 45.600 1.00 0.00 N +ATOM 1888 HH11 ARG A 120 36.890 66.280 46.120 1.00 0.00 H +ATOM 1889 HH12 ARG A 120 37.570 65.870 44.610 1.00 0.00 H +ATOM 1890 NH2 ARG A 120 39.760 65.080 45.610 1.00 0.00 N +ATOM 1891 HH21 ARG A 120 40.500 64.560 46.070 1.00 0.00 H +ATOM 1892 HH22 ARG A 120 39.660 65.270 44.630 1.00 0.00 H +ATOM 1893 C ARG A 120 35.910 62.890 51.450 1.00 0.00 C +ATOM 1894 O ARG A 120 35.490 62.080 50.630 1.00 0.00 O +ATOM 1895 N GLU A 121 34.980 63.620 52.120 1.00 0.00 N +ATOM 1896 H GLU A 121 35.370 64.380 52.660 1.00 0.00 H +ATOM 1897 CA GLU A 121 33.660 63.110 52.430 1.00 0.00 C +ATOM 1898 HA GLU A 121 33.790 62.060 52.670 1.00 0.00 H +ATOM 1899 CB GLU A 121 33.200 63.790 53.730 1.00 0.00 C +ATOM 1900 HB1 GLU A 121 33.620 64.800 53.780 1.00 0.00 H +ATOM 1901 HB2 GLU A 121 32.120 63.970 53.720 1.00 0.00 H +ATOM 1902 CG GLU A 121 33.600 63.070 55.020 1.00 0.00 C +ATOM 1903 HG1 GLU A 121 32.940 63.390 55.820 1.00 0.00 H +ATOM 1904 HG2 GLU A 121 33.370 62.010 54.940 1.00 0.00 H +ATOM 1905 CD GLU A 121 35.040 63.260 55.520 1.00 0.00 C +ATOM 1906 OE1 GLU A 121 35.650 64.280 55.200 1.00 0.00 O +ATOM 1907 OE2 GLU A 121 35.470 62.380 56.310 1.00 0.00 O +ATOM 1908 C GLU A 121 32.670 63.470 51.340 1.00 0.00 C +ATOM 1909 O GLU A 121 31.610 62.780 51.320 1.00 0.00 O +ATOM 1910 N ASP A 122 32.870 64.450 50.440 1.00 0.00 N +ATOM 1911 H ASP A 122 33.750 64.950 50.410 1.00 0.00 H +ATOM 1912 CA ASP A 122 32.050 64.780 49.290 1.00 0.00 C +ATOM 1913 HA ASP A 122 31.380 63.940 49.080 1.00 0.00 H +ATOM 1914 CB ASP A 122 31.080 66.070 49.410 1.00 0.00 C +ATOM 1915 HB1 ASP A 122 30.520 66.300 48.510 1.00 0.00 H +ATOM 1916 HB2 ASP A 122 30.330 65.930 50.190 1.00 0.00 H +ATOM 1917 CG ASP A 122 31.900 67.330 49.520 1.00 0.00 C +ATOM 1918 OD1 ASP A 122 32.130 67.970 48.460 1.00 0.00 O +ATOM 1919 OD2 ASP A 122 32.000 67.790 50.710 1.00 0.00 O +ATOM 1920 C ASP A 122 33.030 64.830 48.040 1.00 0.00 C +ATOM 1921 O ASP A 122 34.090 65.440 47.970 1.00 0.00 O +ATOM 1922 N VAL A 123 32.550 64.180 46.960 1.00 0.00 N +ATOM 1923 H VAL A 123 31.640 63.770 47.120 1.00 0.00 H +ATOM 1924 CA VAL A 123 33.280 64.010 45.690 1.00 0.00 C +ATOM 1925 HA VAL A 123 33.910 64.870 45.510 1.00 0.00 H +ATOM 1926 CB VAL A 123 34.080 62.750 45.770 1.00 0.00 C +ATOM 1927 HB VAL A 123 33.430 61.880 45.760 1.00 0.00 H +ATOM 1928 CG1 VAL A 123 35.070 62.650 44.590 1.00 0.00 C +ATOM 1929 HG11 VAL A 123 34.520 62.540 43.650 1.00 0.00 H +ATOM 1930 HG12 VAL A 123 35.700 63.530 44.470 1.00 0.00 H +ATOM 1931 HG13 VAL A 123 35.570 61.680 44.610 1.00 0.00 H +ATOM 1932 CG2 VAL A 123 34.960 62.520 47.020 1.00 0.00 C +ATOM 1933 HG21 VAL A 123 35.280 61.490 46.840 1.00 0.00 H +ATOM 1934 HG22 VAL A 123 35.840 63.160 46.980 1.00 0.00 H +ATOM 1935 HG23 VAL A 123 34.500 62.580 48.010 1.00 0.00 H +ATOM 1936 C VAL A 123 32.150 63.880 44.580 1.00 0.00 C +ATOM 1937 O VAL A 123 31.250 63.070 44.670 1.00 0.00 O +ATOM 1938 N THR A 124 32.250 64.660 43.480 1.00 0.00 N +ATOM 1939 H THR A 124 32.900 65.420 43.590 1.00 0.00 H +ATOM 1940 CA THR A 124 31.480 64.600 42.260 1.00 0.00 C +ATOM 1941 HA THR A 124 30.420 64.570 42.490 1.00 0.00 H +ATOM 1942 CB THR A 124 31.830 65.820 41.420 1.00 0.00 C +ATOM 1943 HB THR A 124 31.460 65.850 40.400 1.00 0.00 H +ATOM 1944 OG1 THR A 124 33.250 66.080 41.210 1.00 0.00 O +ATOM 1945 HG1 THR A 124 33.730 65.930 42.020 1.00 0.00 H +ATOM 1946 CG2 THR A 124 31.210 67.120 42.120 1.00 0.00 C +ATOM 1947 HG21 THR A 124 31.680 67.460 43.040 1.00 0.00 H +ATOM 1948 HG22 THR A 124 31.340 67.960 41.430 1.00 0.00 H +ATOM 1949 HG23 THR A 124 30.150 66.910 42.220 1.00 0.00 H +ATOM 1950 C THR A 124 31.910 63.390 41.380 1.00 0.00 C +ATOM 1951 O THR A 124 33.020 62.910 41.350 1.00 0.00 O +ATOM 1952 N MET A 125 30.930 62.890 40.590 1.00 0.00 N +ATOM 1953 H MET A 125 30.000 63.270 40.640 1.00 0.00 H +ATOM 1954 CA MET A 125 31.110 61.750 39.730 1.00 0.00 C +ATOM 1955 HA MET A 125 31.450 60.910 40.330 1.00 0.00 H +ATOM 1956 CB MET A 125 29.790 61.450 39.030 1.00 0.00 C +ATOM 1957 HB1 MET A 125 28.960 61.340 39.730 1.00 0.00 H +ATOM 1958 HB2 MET A 125 29.550 62.270 38.370 1.00 0.00 H +ATOM 1959 CG MET A 125 29.790 60.130 38.140 1.00 0.00 C +ATOM 1960 HG1 MET A 125 28.770 59.990 37.780 1.00 0.00 H +ATOM 1961 HG2 MET A 125 30.330 60.200 37.210 1.00 0.00 H +ATOM 1962 SD MET A 125 30.130 58.680 39.110 1.00 0.00 S +ATOM 1963 CE MET A 125 31.240 57.670 38.090 1.00 0.00 C +ATOM 1964 HE1 MET A 125 31.390 56.660 38.480 1.00 0.00 H +ATOM 1965 HE2 MET A 125 30.950 57.620 37.050 1.00 0.00 H +ATOM 1966 HE3 MET A 125 32.210 58.160 38.050 1.00 0.00 H +ATOM 1967 C MET A 125 32.130 61.940 38.670 1.00 0.00 C +ATOM 1968 O MET A 125 32.870 60.970 38.420 1.00 0.00 O +ATOM 1969 N ASP A 126 32.270 63.150 38.140 1.00 0.00 N +ATOM 1970 H ASP A 126 31.440 63.720 38.260 1.00 0.00 H +ATOM 1971 CA ASP A 126 33.270 63.540 37.140 1.00 0.00 C +ATOM 1972 HA ASP A 126 33.090 62.970 36.220 1.00 0.00 H +ATOM 1973 CB ASP A 126 33.210 65.040 36.730 1.00 0.00 C +ATOM 1974 HB1 ASP A 126 33.080 65.580 37.670 1.00 0.00 H +ATOM 1975 HB2 ASP A 126 34.130 65.440 36.320 1.00 0.00 H +ATOM 1976 CG ASP A 126 32.180 65.360 35.650 1.00 0.00 C +ATOM 1977 OD1 ASP A 126 32.350 64.870 34.490 1.00 0.00 O +ATOM 1978 OD2 ASP A 126 31.260 66.160 35.970 1.00 0.00 O +ATOM 1979 C ASP A 126 34.750 63.260 37.560 1.00 0.00 C +ATOM 1980 O ASP A 126 35.590 62.780 36.850 1.00 0.00 O +ATOM 1981 N GLU A 127 35.070 63.410 38.870 1.00 0.00 N +ATOM 1982 H GLU A 127 34.270 63.660 39.420 1.00 0.00 H +ATOM 1983 CA GLU A 127 36.350 63.140 39.580 1.00 0.00 C +ATOM 1984 HA GLU A 127 37.210 63.490 39.010 1.00 0.00 H +ATOM 1985 CB GLU A 127 36.480 63.950 40.860 1.00 0.00 C +ATOM 1986 HB1 GLU A 127 36.160 64.960 40.610 1.00 0.00 H +ATOM 1987 HB2 GLU A 127 35.720 63.570 41.540 1.00 0.00 H +ATOM 1988 CG GLU A 127 37.950 64.080 41.360 1.00 0.00 C +ATOM 1989 HG1 GLU A 127 38.360 63.110 41.680 1.00 0.00 H +ATOM 1990 HG2 GLU A 127 38.620 64.250 40.520 1.00 0.00 H +ATOM 1991 CD GLU A 127 38.220 65.030 42.490 1.00 0.00 C +ATOM 1992 OE1 GLU A 127 39.350 64.970 43.030 1.00 0.00 O +ATOM 1993 OE2 GLU A 127 37.300 65.780 42.900 1.00 0.00 O +ATOM 1994 C GLU A 127 36.510 61.600 39.860 1.00 0.00 C +ATOM 1995 O GLU A 127 37.590 61.070 39.600 1.00 0.00 O +ATOM 1996 N ILE A 128 35.450 60.880 40.310 1.00 0.00 N +ATOM 1997 H ILE A 128 34.690 61.510 40.520 1.00 0.00 H +ATOM 1998 CA ILE A 128 35.350 59.430 40.510 1.00 0.00 C +ATOM 1999 HA ILE A 128 36.060 59.160 41.290 1.00 0.00 H +ATOM 2000 CB ILE A 128 33.930 58.890 41.030 1.00 0.00 C +ATOM 2001 HB ILE A 128 33.130 59.240 40.370 1.00 0.00 H +ATOM 2002 CG1 ILE A 128 33.790 59.390 42.490 1.00 0.00 C +ATOM 2003 HG11 ILE A 128 34.430 58.860 43.190 1.00 0.00 H +ATOM 2004 HG12 ILE A 128 34.110 60.430 42.530 1.00 0.00 H +ATOM 2005 CG2 ILE A 128 33.830 57.380 41.030 1.00 0.00 C +ATOM 2006 HG21 ILE A 128 32.960 56.980 41.550 1.00 0.00 H +ATOM 2007 HG22 ILE A 128 33.700 57.120 39.980 1.00 0.00 H +ATOM 2008 HG23 ILE A 128 34.740 56.940 41.430 1.00 0.00 H +ATOM 2009 CD ILE A 128 32.510 59.390 43.280 1.00 0.00 C +ATOM 2010 HD1 ILE A 128 31.750 60.050 42.850 1.00 0.00 H +ATOM 2011 HD2 ILE A 128 32.090 58.380 43.340 1.00 0.00 H +ATOM 2012 HD3 ILE A 128 32.830 59.760 44.250 1.00 0.00 H +ATOM 2013 C ILE A 128 35.750 58.740 39.220 1.00 0.00 C +ATOM 2014 O ILE A 128 36.610 57.840 39.170 1.00 0.00 O +ATOM 2015 N GLU A 129 35.120 59.220 38.110 1.00 0.00 N +ATOM 2016 H GLU A 129 34.410 59.930 38.170 1.00 0.00 H +ATOM 2017 CA GLU A 129 35.210 58.630 36.740 1.00 0.00 C +ATOM 2018 HA GLU A 129 34.930 57.570 36.770 1.00 0.00 H +ATOM 2019 CB GLU A 129 34.160 59.340 35.870 1.00 0.00 C +ATOM 2020 HB1 GLU A 129 33.190 59.310 36.380 1.00 0.00 H +ATOM 2021 HB2 GLU A 129 34.430 60.360 35.610 1.00 0.00 H +ATOM 2022 CG GLU A 129 34.030 58.540 34.500 1.00 0.00 C +ATOM 2023 HG1 GLU A 129 34.810 57.780 34.400 1.00 0.00 H +ATOM 2024 HG2 GLU A 129 33.060 58.040 34.460 1.00 0.00 H +ATOM 2025 CD GLU A 129 34.090 59.450 33.310 1.00 0.00 C +ATOM 2026 OE1 GLU A 129 33.220 60.330 33.260 1.00 0.00 O +ATOM 2027 OE2 GLU A 129 34.830 59.250 32.400 1.00 0.00 O +ATOM 2028 C GLU A 129 36.640 58.700 36.210 1.00 0.00 C +ATOM 2029 O GLU A 129 37.260 57.700 35.860 1.00 0.00 O +ATOM 2030 N LYS A 130 37.170 59.880 36.280 1.00 0.00 N +ATOM 2031 H LYS A 130 36.490 60.640 36.270 1.00 0.00 H +ATOM 2032 CA LYS A 130 38.530 60.340 35.870 1.00 0.00 C +ATOM 2033 HA LYS A 130 38.700 60.220 34.800 1.00 0.00 H +ATOM 2034 CB LYS A 130 38.730 61.820 36.060 1.00 0.00 C +ATOM 2035 HB1 LYS A 130 38.300 62.070 37.030 1.00 0.00 H +ATOM 2036 HB2 LYS A 130 39.770 62.110 36.140 1.00 0.00 H +ATOM 2037 CG LYS A 130 38.150 62.690 35.000 1.00 0.00 C +ATOM 2038 HG1 LYS A 130 38.390 62.470 33.970 1.00 0.00 H +ATOM 2039 HG2 LYS A 130 37.070 62.800 34.890 1.00 0.00 H +ATOM 2040 CD LYS A 130 38.590 64.160 35.330 1.00 0.00 C +ATOM 2041 HD1 LYS A 130 38.190 64.380 36.320 1.00 0.00 H +ATOM 2042 HD2 LYS A 130 39.680 64.220 35.250 1.00 0.00 H +ATOM 2043 CE LYS A 130 37.910 65.090 34.400 1.00 0.00 C +ATOM 2044 HE1 LYS A 130 38.290 65.000 33.380 1.00 0.00 H +ATOM 2045 HE2 LYS A 130 36.820 65.020 34.450 1.00 0.00 H +ATOM 2046 NZ LYS A 130 38.110 66.530 34.840 1.00 0.00 N +ATOM 2047 HZ1 LYS A 130 39.080 66.780 34.970 1.00 0.00 H +ATOM 2048 HZ2 LYS A 130 37.800 67.090 34.050 1.00 0.00 H +ATOM 2049 HZ3 LYS A 130 37.600 66.750 35.670 1.00 0.00 H +ATOM 2050 C LYS A 130 39.670 59.510 36.620 1.00 0.00 C +ATOM 2051 O LYS A 130 40.620 59.020 35.960 1.00 0.00 O +ATOM 2052 N ALA A 131 39.540 59.320 37.940 1.00 0.00 N +ATOM 2053 H ALA A 131 38.720 59.530 38.470 1.00 0.00 H +ATOM 2054 CA ALA A 131 40.590 58.610 38.730 1.00 0.00 C +ATOM 2055 HA ALA A 131 41.580 58.900 38.390 1.00 0.00 H +ATOM 2056 CB ALA A 131 40.360 58.940 40.220 1.00 0.00 C +ATOM 2057 HB1 ALA A 131 41.020 59.720 40.580 1.00 0.00 H +ATOM 2058 HB2 ALA A 131 39.380 59.090 40.660 1.00 0.00 H +ATOM 2059 HB3 ALA A 131 40.730 58.150 40.880 1.00 0.00 H +ATOM 2060 C ALA A 131 40.530 57.030 38.580 1.00 0.00 C +ATOM 2061 O ALA A 131 41.580 56.400 38.730 1.00 0.00 O +ATOM 2062 N VAL A 132 39.320 56.500 38.300 1.00 0.00 N +ATOM 2063 H VAL A 132 38.500 57.090 38.170 1.00 0.00 H +ATOM 2064 CA VAL A 132 39.020 55.050 38.010 1.00 0.00 C +ATOM 2065 HA VAL A 132 39.320 54.390 38.820 1.00 0.00 H +ATOM 2066 CB VAL A 132 37.490 54.800 38.000 1.00 0.00 C +ATOM 2067 HB VAL A 132 37.090 55.760 37.640 1.00 0.00 H +ATOM 2068 CG1 VAL A 132 37.110 53.680 37.050 1.00 0.00 C +ATOM 2069 HG11 VAL A 132 36.120 53.270 37.280 1.00 0.00 H +ATOM 2070 HG12 VAL A 132 37.120 54.030 36.020 1.00 0.00 H +ATOM 2071 HG13 VAL A 132 37.790 52.830 37.060 1.00 0.00 H +ATOM 2072 CG2 VAL A 132 36.910 54.600 39.360 1.00 0.00 C +ATOM 2073 HG21 VAL A 132 37.140 53.640 39.820 1.00 0.00 H +ATOM 2074 HG22 VAL A 132 37.350 55.410 39.950 1.00 0.00 H +ATOM 2075 HG23 VAL A 132 35.840 54.790 39.440 1.00 0.00 H +ATOM 2076 C VAL A 132 39.760 54.650 36.770 1.00 0.00 C +ATOM 2077 O VAL A 132 40.570 53.690 36.800 1.00 0.00 O +ATOM 2078 N LYS A 133 39.640 55.460 35.670 1.00 0.00 N +ATOM 2079 H LYS A 133 39.120 56.320 35.810 1.00 0.00 H +ATOM 2080 CA LYS A 133 40.330 55.330 34.390 1.00 0.00 C +ATOM 2081 HA LYS A 133 40.180 54.310 34.060 1.00 0.00 H +ATOM 2082 CB LYS A 133 39.870 56.340 33.370 1.00 0.00 C +ATOM 2083 HB1 LYS A 133 39.890 57.360 33.760 1.00 0.00 H +ATOM 2084 HB2 LYS A 133 40.510 56.260 32.480 1.00 0.00 H +ATOM 2085 CG LYS A 133 38.430 56.040 32.910 1.00 0.00 C +ATOM 2086 HG1 LYS A 133 38.530 55.020 32.540 1.00 0.00 H +ATOM 2087 HG2 LYS A 133 37.790 55.920 33.790 1.00 0.00 H +ATOM 2088 CD LYS A 133 37.830 57.110 31.980 1.00 0.00 C +ATOM 2089 HD1 LYS A 133 37.540 58.060 32.420 1.00 0.00 H +ATOM 2090 HD2 LYS A 133 38.600 57.470 31.300 1.00 0.00 H +ATOM 2091 CE LYS A 133 36.540 56.650 31.190 1.00 0.00 C +ATOM 2092 HE1 LYS A 133 36.900 55.990 30.400 1.00 0.00 H +ATOM 2093 HE2 LYS A 133 35.790 56.360 31.920 1.00 0.00 H +ATOM 2094 NZ LYS A 133 35.900 57.810 30.520 1.00 0.00 N +ATOM 2095 HZ1 LYS A 133 35.240 57.460 29.850 1.00 0.00 H +ATOM 2096 HZ2 LYS A 133 35.460 58.340 31.240 1.00 0.00 H +ATOM 2097 HZ3 LYS A 133 36.610 58.380 30.060 1.00 0.00 H +ATOM 2098 C LYS A 133 41.960 55.490 34.590 1.00 0.00 C +ATOM 2099 O LYS A 133 42.680 54.700 33.980 1.00 0.00 O +ATOM 2100 N GLU A 134 42.410 56.400 35.370 1.00 0.00 N +ATOM 2101 H GLU A 134 41.750 56.990 35.840 1.00 0.00 H +ATOM 2102 CA GLU A 134 43.830 56.650 35.740 1.00 0.00 C +ATOM 2103 HA GLU A 134 44.410 56.740 34.810 1.00 0.00 H +ATOM 2104 CB GLU A 134 43.850 57.960 36.480 1.00 0.00 C +ATOM 2105 HB1 GLU A 134 43.090 58.520 35.920 1.00 0.00 H +ATOM 2106 HB2 GLU A 134 43.450 57.870 37.490 1.00 0.00 H +ATOM 2107 CG GLU A 134 45.120 58.790 36.550 1.00 0.00 C +ATOM 2108 HG1 GLU A 134 44.880 59.690 37.120 1.00 0.00 H +ATOM 2109 HG2 GLU A 134 45.940 58.250 37.020 1.00 0.00 H +ATOM 2110 CD GLU A 134 45.450 59.170 35.130 1.00 0.00 C +ATOM 2111 OE1 GLU A 134 46.520 58.690 34.600 1.00 0.00 O +ATOM 2112 OE2 GLU A 134 44.690 59.960 34.530 1.00 0.00 O +ATOM 2113 C GLU A 134 44.440 55.490 36.540 1.00 0.00 C +ATOM 2114 O GLU A 134 45.590 55.080 36.320 1.00 0.00 O +ATOM 2115 N ALA A 135 43.700 54.870 37.540 1.00 0.00 N +ATOM 2116 H ALA A 135 42.760 55.190 37.660 1.00 0.00 H +ATOM 2117 CA ALA A 135 44.210 53.760 38.290 1.00 0.00 C +ATOM 2118 HA ALA A 135 45.210 53.960 38.680 1.00 0.00 H +ATOM 2119 CB ALA A 135 43.230 53.510 39.490 1.00 0.00 C +ATOM 2120 HB1 ALA A 135 43.050 54.450 40.010 1.00 0.00 H +ATOM 2121 HB2 ALA A 135 42.300 53.100 39.080 1.00 0.00 H +ATOM 2122 HB3 ALA A 135 43.600 52.760 40.180 1.00 0.00 H +ATOM 2123 C ALA A 135 44.310 52.410 37.500 1.00 0.00 C +ATOM 2124 O ALA A 135 44.930 51.490 38.020 1.00 0.00 O +ATOM 2125 N ASN A 136 43.600 52.230 36.370 1.00 0.00 N +ATOM 2126 H ASN A 136 43.150 53.090 36.110 1.00 0.00 H +ATOM 2127 CA ASN A 136 43.470 51.040 35.540 1.00 0.00 C +ATOM 2128 HA ASN A 136 43.120 51.550 34.630 1.00 0.00 H +ATOM 2129 CB ASN A 136 44.710 50.310 35.050 1.00 0.00 C +ATOM 2130 HB1 ASN A 136 45.510 50.210 35.790 1.00 0.00 H +ATOM 2131 HB2 ASN A 136 44.480 49.260 34.830 1.00 0.00 H +ATOM 2132 CG ASN A 136 45.540 50.870 33.930 1.00 0.00 C +ATOM 2133 OD1 ASN A 136 45.900 52.050 34.030 1.00 0.00 O +ATOM 2134 ND2 ASN A 136 45.850 50.110 32.890 1.00 0.00 N +ATOM 2135 HD21 ASN A 136 45.460 49.180 32.820 1.00 0.00 H +ATOM 2136 HD22 ASN A 136 46.310 50.500 32.080 1.00 0.00 H +ATOM 2137 C ASN A 136 42.230 50.170 35.820 1.00 0.00 C +ATOM 2138 O ASN A 136 42.080 48.980 35.560 1.00 0.00 O +ATOM 2139 N ALA A 137 41.220 50.810 36.490 1.00 0.00 N +ATOM 2140 H ALA A 137 41.330 51.800 36.590 1.00 0.00 H +ATOM 2141 CA ALA A 137 40.050 50.200 37.090 1.00 0.00 C +ATOM 2142 HA ALA A 137 40.320 49.130 37.130 1.00 0.00 H +ATOM 2143 CB ALA A 137 39.830 50.850 38.380 1.00 0.00 C +ATOM 2144 HB1 ALA A 137 39.320 51.790 38.190 1.00 0.00 H +ATOM 2145 HB2 ALA A 137 39.180 50.280 39.050 1.00 0.00 H +ATOM 2146 HB3 ALA A 137 40.750 51.080 38.940 1.00 0.00 H +ATOM 2147 C ALA A 137 38.690 50.150 36.310 1.00 0.00 C +ATOM 2148 O ALA A 137 37.810 49.470 36.730 1.00 0.00 O +ATOM 2149 N TYR A 138 38.540 50.900 35.210 1.00 0.00 N +ATOM 2150 H TYR A 138 39.410 51.360 35.010 1.00 0.00 H +ATOM 2151 CA TYR A 138 37.410 51.040 34.220 1.00 0.00 C +ATOM 2152 HA TYR A 138 36.520 50.920 34.830 1.00 0.00 H +ATOM 2153 CB TYR A 138 37.650 52.310 33.450 1.00 0.00 C +ATOM 2154 HB1 TYR A 138 38.130 53.020 34.110 1.00 0.00 H +ATOM 2155 HB2 TYR A 138 38.370 52.060 32.660 1.00 0.00 H +ATOM 2156 CG TYR A 138 36.440 52.830 32.690 1.00 0.00 C +ATOM 2157 CD1 TYR A 138 35.320 53.280 33.430 1.00 0.00 C +ATOM 2158 HD1 TYR A 138 35.390 53.270 34.520 1.00 0.00 H +ATOM 2159 CD2 TYR A 138 36.370 52.800 31.260 1.00 0.00 C +ATOM 2160 HD2 TYR A 138 37.210 52.410 30.690 1.00 0.00 H +ATOM 2161 CE1 TYR A 138 34.200 53.870 32.770 1.00 0.00 C +ATOM 2162 HE1 TYR A 138 33.340 54.200 33.340 1.00 0.00 H +ATOM 2163 CE2 TYR A 138 35.270 53.410 30.670 1.00 0.00 C +ATOM 2164 HE2 TYR A 138 35.230 53.510 29.600 1.00 0.00 H +ATOM 2165 CZ TYR A 138 34.200 54.000 31.420 1.00 0.00 C +ATOM 2166 OH TYR A 138 33.240 54.740 30.800 1.00 0.00 O +ATOM 2167 HH TYR A 138 33.580 55.160 30.020 1.00 0.00 H +ATOM 2168 C TYR A 138 37.330 49.800 33.290 1.00 0.00 C +ATOM 2169 O TYR A 138 36.310 49.310 32.880 1.00 0.00 O +ATOM 2170 N ASP A 139 38.550 49.350 33.020 1.00 0.00 N +ATOM 2171 H ASP A 139 39.270 49.930 33.410 1.00 0.00 H +ATOM 2172 CA ASP A 139 38.860 48.060 32.320 1.00 0.00 C +ATOM 2173 HA ASP A 139 38.670 48.210 31.250 1.00 0.00 H +ATOM 2174 CB ASP A 139 40.380 47.700 32.540 1.00 0.00 C +ATOM 2175 HB1 ASP A 139 41.040 48.340 31.950 1.00 0.00 H +ATOM 2176 HB2 ASP A 139 40.630 47.920 33.570 1.00 0.00 H +ATOM 2177 CG ASP A 139 40.860 46.280 32.250 1.00 0.00 C +ATOM 2178 OD1 ASP A 139 41.500 45.720 33.140 1.00 0.00 O +ATOM 2179 OD2 ASP A 139 40.640 45.680 31.190 1.00 0.00 O +ATOM 2180 C ASP A 139 37.900 46.860 32.590 1.00 0.00 C +ATOM 2181 O ASP A 139 37.420 46.310 31.590 1.00 0.00 O +ATOM 2182 N PHE A 140 37.660 46.510 33.850 1.00 0.00 N +ATOM 2183 H PHE A 140 38.230 46.930 34.570 1.00 0.00 H +ATOM 2184 CA PHE A 140 36.660 45.500 34.250 1.00 0.00 C +ATOM 2185 HA PHE A 140 36.460 44.730 33.500 1.00 0.00 H +ATOM 2186 CB PHE A 140 37.140 44.820 35.460 1.00 0.00 C +ATOM 2187 HB1 PHE A 140 36.380 44.070 35.670 1.00 0.00 H +ATOM 2188 HB2 PHE A 140 38.050 44.250 35.260 1.00 0.00 H +ATOM 2189 CG PHE A 140 37.390 45.550 36.710 1.00 0.00 C +ATOM 2190 CD1 PHE A 140 36.340 45.680 37.680 1.00 0.00 C +ATOM 2191 HD1 PHE A 140 35.340 45.370 37.420 1.00 0.00 H +ATOM 2192 CD2 PHE A 140 38.690 46.050 37.010 1.00 0.00 C +ATOM 2193 HD2 PHE A 140 39.510 45.770 36.370 1.00 0.00 H +ATOM 2194 CE1 PHE A 140 36.580 46.330 38.830 1.00 0.00 C +ATOM 2195 HE1 PHE A 140 35.860 46.350 39.630 1.00 0.00 H +ATOM 2196 CE2 PHE A 140 38.980 46.660 38.240 1.00 0.00 C +ATOM 2197 HE2 PHE A 140 39.970 46.990 38.540 1.00 0.00 H +ATOM 2198 CZ PHE A 140 37.860 46.850 39.090 1.00 0.00 C +ATOM 2199 HZ PHE A 140 37.990 47.350 40.040 1.00 0.00 H +ATOM 2200 C PHE A 140 35.240 46.160 34.550 1.00 0.00 C +ATOM 2201 O PHE A 140 34.180 45.460 34.530 1.00 0.00 O +ATOM 2202 N ILE A 141 35.140 47.400 34.890 1.00 0.00 N +ATOM 2203 H ILE A 141 35.950 48.010 34.890 1.00 0.00 H +ATOM 2204 CA ILE A 141 33.890 48.140 35.110 1.00 0.00 C +ATOM 2205 HA ILE A 141 33.370 47.470 35.800 1.00 0.00 H +ATOM 2206 CB ILE A 141 34.010 49.450 35.910 1.00 0.00 C +ATOM 2207 HB ILE A 141 34.530 50.050 35.170 1.00 0.00 H +ATOM 2208 CG1 ILE A 141 34.620 49.130 37.320 1.00 0.00 C +ATOM 2209 HG11 ILE A 141 34.020 48.440 37.930 1.00 0.00 H +ATOM 2210 HG12 ILE A 141 35.530 48.570 37.100 1.00 0.00 H +ATOM 2211 CG2 ILE A 141 32.670 50.250 36.100 1.00 0.00 C +ATOM 2212 HG21 ILE A 141 32.830 50.990 36.880 1.00 0.00 H +ATOM 2213 HG22 ILE A 141 32.370 50.920 35.300 1.00 0.00 H +ATOM 2214 HG23 ILE A 141 31.880 49.580 36.460 1.00 0.00 H +ATOM 2215 CD ILE A 141 34.990 50.450 38.100 1.00 0.00 C +ATOM 2216 HD1 ILE A 141 35.280 51.230 37.400 1.00 0.00 H +ATOM 2217 HD2 ILE A 141 34.080 50.720 38.640 1.00 0.00 H +ATOM 2218 HD3 ILE A 141 35.790 50.280 38.820 1.00 0.00 H +ATOM 2219 C ILE A 141 32.890 48.190 33.930 1.00 0.00 C +ATOM 2220 O ILE A 141 31.660 48.310 34.090 1.00 0.00 O +ATOM 2221 N MET A 142 33.480 48.100 32.680 1.00 0.00 N +ATOM 2222 H MET A 142 34.480 48.040 32.650 1.00 0.00 H +ATOM 2223 CA MET A 142 32.720 48.100 31.380 1.00 0.00 C +ATOM 2224 HA MET A 142 31.950 48.880 31.390 1.00 0.00 H +ATOM 2225 CB MET A 142 33.680 48.430 30.260 1.00 0.00 C +ATOM 2226 HB1 MET A 142 34.570 47.840 30.410 1.00 0.00 H +ATOM 2227 HB2 MET A 142 33.170 48.110 29.350 1.00 0.00 H +ATOM 2228 CG MET A 142 34.020 49.950 30.090 1.00 0.00 C +ATOM 2229 HG1 MET A 142 33.080 50.500 30.050 1.00 0.00 H +ATOM 2230 HG2 MET A 142 34.530 50.440 30.920 1.00 0.00 H +ATOM 2231 SD MET A 142 34.920 50.350 28.600 1.00 0.00 S +ATOM 2232 CE MET A 142 36.660 49.950 29.290 1.00 0.00 C +ATOM 2233 HE1 MET A 142 37.000 50.470 30.190 1.00 0.00 H +ATOM 2234 HE2 MET A 142 36.810 48.890 29.510 1.00 0.00 H +ATOM 2235 HE3 MET A 142 37.310 50.220 28.460 1.00 0.00 H +ATOM 2236 C MET A 142 31.780 46.930 31.190 1.00 0.00 C +ATOM 2237 O MET A 142 30.770 47.010 30.550 1.00 0.00 O +ATOM 2238 N LYS A 143 32.240 45.800 31.720 1.00 0.00 N +ATOM 2239 H LYS A 143 33.110 45.720 32.220 1.00 0.00 H +ATOM 2240 CA LYS A 143 31.580 44.470 31.650 1.00 0.00 C +ATOM 2241 HA LYS A 143 30.890 44.590 30.830 1.00 0.00 H +ATOM 2242 CB LYS A 143 32.670 43.430 31.190 1.00 0.00 C +ATOM 2243 HB1 LYS A 143 33.140 43.700 30.250 1.00 0.00 H +ATOM 2244 HB2 LYS A 143 33.410 43.470 31.990 1.00 0.00 H +ATOM 2245 CG LYS A 143 32.030 41.940 31.040 1.00 0.00 C +ATOM 2246 HG1 LYS A 143 31.690 41.590 32.020 1.00 0.00 H +ATOM 2247 HG2 LYS A 143 31.130 42.080 30.440 1.00 0.00 H +ATOM 2248 CD LYS A 143 32.980 40.870 30.550 1.00 0.00 C +ATOM 2249 HD1 LYS A 143 33.630 41.250 29.750 1.00 0.00 H +ATOM 2250 HD2 LYS A 143 33.830 40.720 31.220 1.00 0.00 H +ATOM 2251 CE LYS A 143 32.230 39.590 30.190 1.00 0.00 C +ATOM 2252 HE1 LYS A 143 31.740 39.130 31.030 1.00 0.00 H +ATOM 2253 HE2 LYS A 143 31.590 39.820 29.320 1.00 0.00 H +ATOM 2254 NZ LYS A 143 33.150 38.600 29.700 1.00 0.00 N +ATOM 2255 HZ1 LYS A 143 33.920 38.490 30.370 1.00 0.00 H +ATOM 2256 HZ2 LYS A 143 32.660 37.750 29.440 1.00 0.00 H +ATOM 2257 HZ3 LYS A 143 33.570 39.000 28.880 1.00 0.00 H +ATOM 2258 C LYS A 143 30.830 44.080 32.940 1.00 0.00 C +ATOM 2259 O LYS A 143 30.270 43.010 33.200 1.00 0.00 O +ATOM 2260 N LEU A 144 30.500 45.100 33.790 1.00 0.00 N +ATOM 2261 H LEU A 144 30.940 45.990 33.610 1.00 0.00 H +ATOM 2262 CA LEU A 144 29.560 45.030 34.890 1.00 0.00 C +ATOM 2263 HA LEU A 144 29.520 44.010 35.290 1.00 0.00 H +ATOM 2264 CB LEU A 144 29.940 46.000 36.030 1.00 0.00 C +ATOM 2265 HB1 LEU A 144 30.060 47.010 35.650 1.00 0.00 H +ATOM 2266 HB2 LEU A 144 29.180 46.130 36.810 1.00 0.00 H +ATOM 2267 CG LEU A 144 31.290 45.500 36.670 1.00 0.00 C +ATOM 2268 HG LEU A 144 32.010 45.580 35.860 1.00 0.00 H +ATOM 2269 CD1 LEU A 144 31.720 46.510 37.760 1.00 0.00 C +ATOM 2270 HD11 LEU A 144 32.730 46.300 38.130 1.00 0.00 H +ATOM 2271 HD12 LEU A 144 31.700 47.530 37.370 1.00 0.00 H +ATOM 2272 HD13 LEU A 144 31.100 46.420 38.650 1.00 0.00 H +ATOM 2273 CD2 LEU A 144 31.270 44.060 37.080 1.00 0.00 C +ATOM 2274 HD21 LEU A 144 31.330 43.490 36.160 1.00 0.00 H +ATOM 2275 HD22 LEU A 144 32.100 43.680 37.680 1.00 0.00 H +ATOM 2276 HD23 LEU A 144 30.430 43.740 37.700 1.00 0.00 H +ATOM 2277 C LEU A 144 28.220 45.620 34.370 1.00 0.00 C +ATOM 2278 O LEU A 144 28.270 46.730 33.860 1.00 0.00 O +ATOM 2279 N PRO A 145 27.030 44.900 34.420 1.00 0.00 N +ATOM 2280 CA PRO A 145 25.770 45.360 33.910 1.00 0.00 C +ATOM 2281 HA PRO A 145 25.840 45.480 32.830 1.00 0.00 H +ATOM 2282 CB PRO A 145 24.760 44.270 34.210 1.00 0.00 C +ATOM 2283 HB1 PRO A 145 23.970 44.690 34.830 1.00 0.00 H +ATOM 2284 HB2 PRO A 145 24.240 43.880 33.330 1.00 0.00 H +ATOM 2285 CG PRO A 145 25.400 43.240 35.020 1.00 0.00 C +ATOM 2286 HG1 PRO A 145 25.010 43.380 36.020 1.00 0.00 H +ATOM 2287 HG2 PRO A 145 25.180 42.220 34.720 1.00 0.00 H +ATOM 2288 CD PRO A 145 26.920 43.580 34.980 1.00 0.00 C +ATOM 2289 HD1 PRO A 145 27.380 43.460 35.970 1.00 0.00 H +ATOM 2290 HD2 PRO A 145 27.340 42.880 34.260 1.00 0.00 H +ATOM 2291 C PRO A 145 25.320 46.690 34.540 1.00 0.00 C +ATOM 2292 O PRO A 145 24.770 47.560 33.890 1.00 0.00 O +ATOM 2293 N HIS A 146 25.630 46.850 35.860 1.00 0.00 N +ATOM 2294 H HIS A 146 26.110 46.130 36.380 1.00 0.00 H +ATOM 2295 CA HIS A 146 25.170 48.080 36.690 1.00 0.00 C +ATOM 2296 HA HIS A 146 24.380 48.570 36.100 1.00 0.00 H +ATOM 2297 CB HIS A 146 24.720 47.540 38.040 1.00 0.00 C +ATOM 2298 HB1 HIS A 146 24.440 46.490 37.990 1.00 0.00 H +ATOM 2299 HB2 HIS A 146 25.500 47.570 38.790 1.00 0.00 H +ATOM 2300 CG HIS A 146 23.560 48.410 38.640 1.00 0.00 C +ATOM 2301 ND1 HIS A 146 22.690 49.250 37.970 1.00 0.00 N +ATOM 2302 CD2 HIS A 146 23.290 48.450 40.000 1.00 0.00 C +ATOM 2303 HD2 HIS A 146 23.780 47.920 40.800 1.00 0.00 H +ATOM 2304 CE1 HIS A 146 21.970 49.810 38.920 1.00 0.00 C +ATOM 2305 HE1 HIS A 146 21.230 50.560 38.660 1.00 0.00 H +ATOM 2306 NE2 HIS A 146 22.450 49.480 40.100 1.00 0.00 N +ATOM 2307 HE2 HIS A 146 22.090 49.780 41.000 1.00 0.00 H +ATOM 2308 C HIS A 146 26.330 49.110 36.860 1.00 0.00 C +ATOM 2309 O HIS A 146 26.090 50.180 37.440 1.00 0.00 O +ATOM 2310 N GLN A 147 27.490 48.850 36.300 1.00 0.00 N +ATOM 2311 H GLN A 147 27.490 47.960 35.830 1.00 0.00 H +ATOM 2312 CA GLN A 147 28.670 49.750 36.060 1.00 0.00 C +ATOM 2313 HA GLN A 147 29.320 48.900 35.850 1.00 0.00 H +ATOM 2314 CB GLN A 147 28.580 50.790 34.900 1.00 0.00 C +ATOM 2315 HB1 GLN A 147 27.850 51.510 35.240 1.00 0.00 H +ATOM 2316 HB2 GLN A 147 29.500 51.380 34.940 1.00 0.00 H +ATOM 2317 CG GLN A 147 28.150 50.130 33.450 1.00 0.00 C +ATOM 2318 HG1 GLN A 147 28.770 49.280 33.140 1.00 0.00 H +ATOM 2319 HG2 GLN A 147 27.220 49.600 33.660 1.00 0.00 H +ATOM 2320 CD GLN A 147 28.170 51.070 32.280 1.00 0.00 C +ATOM 2321 OE1 GLN A 147 29.060 51.890 32.230 1.00 0.00 O +ATOM 2322 NE2 GLN A 147 27.260 50.930 31.310 1.00 0.00 N +ATOM 2323 HE21 GLN A 147 26.710 50.090 31.240 1.00 0.00 H +ATOM 2324 HE22 GLN A 147 27.150 51.610 30.570 1.00 0.00 H +ATOM 2325 C GLN A 147 29.080 50.170 37.470 1.00 0.00 C +ATOM 2326 O GLN A 147 29.420 49.290 38.280 1.00 0.00 O +ATOM 2327 N PHE A 148 29.120 51.530 37.790 1.00 0.00 N +ATOM 2328 H PHE A 148 28.740 52.220 37.170 1.00 0.00 H +ATOM 2329 CA PHE A 148 29.730 52.030 39.060 1.00 0.00 C +ATOM 2330 HA PHE A 148 30.700 51.550 39.170 1.00 0.00 H +ATOM 2331 CB PHE A 148 29.940 53.480 38.890 1.00 0.00 C +ATOM 2332 HB1 PHE A 148 29.070 54.090 38.680 1.00 0.00 H +ATOM 2333 HB2 PHE A 148 30.330 53.800 39.850 1.00 0.00 H +ATOM 2334 CG PHE A 148 31.040 53.840 37.930 1.00 0.00 C +ATOM 2335 CD1 PHE A 148 32.390 53.940 38.370 1.00 0.00 C +ATOM 2336 HD1 PHE A 148 32.720 53.660 39.360 1.00 0.00 H +ATOM 2337 CD2 PHE A 148 30.660 54.200 36.590 1.00 0.00 C +ATOM 2338 HD2 PHE A 148 29.620 54.240 36.290 1.00 0.00 H +ATOM 2339 CE1 PHE A 148 33.350 54.320 37.460 1.00 0.00 C +ATOM 2340 HE1 PHE A 148 34.360 54.380 37.860 1.00 0.00 H +ATOM 2341 CE2 PHE A 148 31.660 54.610 35.690 1.00 0.00 C +ATOM 2342 HE2 PHE A 148 31.390 54.880 34.680 1.00 0.00 H +ATOM 2343 CZ PHE A 148 32.990 54.650 36.140 1.00 0.00 C +ATOM 2344 HZ PHE A 148 33.780 54.950 35.470 1.00 0.00 H +ATOM 2345 C PHE A 148 28.740 51.820 40.290 1.00 0.00 C +ATOM 2346 O PHE A 148 29.140 51.870 41.430 1.00 0.00 O +ATOM 2347 N ASP A 149 27.420 51.480 40.040 1.00 0.00 N +ATOM 2348 H ASP A 149 27.130 51.410 39.070 1.00 0.00 H +ATOM 2349 CA ASP A 149 26.450 51.290 41.070 1.00 0.00 C +ATOM 2350 HA ASP A 149 26.660 51.870 41.950 1.00 0.00 H +ATOM 2351 CB ASP A 149 25.070 51.640 40.540 1.00 0.00 C +ATOM 2352 HB1 ASP A 149 24.850 51.300 39.530 1.00 0.00 H +ATOM 2353 HB2 ASP A 149 24.270 51.240 41.160 1.00 0.00 H +ATOM 2354 CG ASP A 149 24.910 53.200 40.540 1.00 0.00 C +ATOM 2355 OD1 ASP A 149 25.290 53.860 39.560 1.00 0.00 O +ATOM 2356 OD2 ASP A 149 24.500 53.680 41.660 1.00 0.00 O +ATOM 2357 C ASP A 149 26.460 49.840 41.520 1.00 0.00 C +ATOM 2358 O ASP A 149 25.660 49.530 42.380 1.00 0.00 O +ATOM 2359 N THR A 150 27.430 49.030 41.040 1.00 0.00 N +ATOM 2360 H THR A 150 28.120 49.370 40.380 1.00 0.00 H +ATOM 2361 CA THR A 150 27.560 47.670 41.450 1.00 0.00 C +ATOM 2362 HA THR A 150 26.630 47.100 41.430 1.00 0.00 H +ATOM 2363 CB THR A 150 28.630 46.940 40.580 1.00 0.00 C +ATOM 2364 HB THR A 150 29.590 47.450 40.700 1.00 0.00 H +ATOM 2365 OG1 THR A 150 28.310 47.110 39.210 1.00 0.00 O +ATOM 2366 HG1 THR A 150 28.810 47.850 38.900 1.00 0.00 H +ATOM 2367 CG2 THR A 150 28.680 45.430 40.790 1.00 0.00 C +ATOM 2368 HG21 THR A 150 27.690 45.020 40.990 1.00 0.00 H +ATOM 2369 HG22 THR A 150 29.150 44.920 39.950 1.00 0.00 H +ATOM 2370 HG23 THR A 150 29.290 45.160 41.640 1.00 0.00 H +ATOM 2371 C THR A 150 28.080 47.630 42.870 1.00 0.00 C +ATOM 2372 O THR A 150 28.990 48.370 43.210 1.00 0.00 O +ATOM 2373 N LEU A 151 27.510 46.850 43.790 1.00 0.00 N +ATOM 2374 H LEU A 151 26.700 46.330 43.500 1.00 0.00 H +ATOM 2375 CA LEU A 151 27.870 46.610 45.180 1.00 0.00 C +ATOM 2376 HA LEU A 151 28.070 47.510 45.780 1.00 0.00 H +ATOM 2377 CB LEU A 151 26.800 45.730 45.860 1.00 0.00 C +ATOM 2378 HB1 LEU A 151 25.820 46.040 45.480 1.00 0.00 H +ATOM 2379 HB2 LEU A 151 26.870 44.700 45.520 1.00 0.00 H +ATOM 2380 CG LEU A 151 26.610 45.910 47.420 1.00 0.00 C +ATOM 2381 HG LEU A 151 27.440 45.330 47.810 1.00 0.00 H +ATOM 2382 CD1 LEU A 151 26.490 47.410 47.770 1.00 0.00 C +ATOM 2383 HD11 LEU A 151 27.390 48.000 47.700 1.00 0.00 H +ATOM 2384 HD12 LEU A 151 25.800 47.850 47.040 1.00 0.00 H +ATOM 2385 HD13 LEU A 151 25.990 47.600 48.720 1.00 0.00 H +ATOM 2386 CD2 LEU A 151 25.290 45.200 47.820 1.00 0.00 C +ATOM 2387 HD21 LEU A 151 24.430 45.860 47.700 1.00 0.00 H +ATOM 2388 HD22 LEU A 151 25.020 44.260 47.340 1.00 0.00 H +ATOM 2389 HD23 LEU A 151 25.380 45.000 48.880 1.00 0.00 H +ATOM 2390 C LEU A 151 29.180 45.870 45.130 1.00 0.00 C +ATOM 2391 O LEU A 151 29.350 45.030 44.290 1.00 0.00 O +ATOM 2392 N VAL A 152 30.100 46.180 46.040 1.00 0.00 N +ATOM 2393 H VAL A 152 29.900 46.850 46.780 1.00 0.00 H +ATOM 2394 CA VAL A 152 31.410 45.660 46.200 1.00 0.00 C +ATOM 2395 HA VAL A 152 31.380 44.640 45.820 1.00 0.00 H +ATOM 2396 CB VAL A 152 32.510 46.470 45.410 1.00 0.00 C +ATOM 2397 HB VAL A 152 33.430 45.930 45.630 1.00 0.00 H +ATOM 2398 CG1 VAL A 152 32.450 46.150 43.900 1.00 0.00 C +ATOM 2399 HG11 VAL A 152 33.310 46.500 43.320 1.00 0.00 H +ATOM 2400 HG12 VAL A 152 32.450 45.080 43.770 1.00 0.00 H +ATOM 2401 HG13 VAL A 152 31.660 46.570 43.280 1.00 0.00 H +ATOM 2402 CG2 VAL A 152 32.640 47.920 45.670 1.00 0.00 C +ATOM 2403 HG21 VAL A 152 33.030 48.040 46.680 1.00 0.00 H +ATOM 2404 HG22 VAL A 152 33.290 48.480 44.990 1.00 0.00 H +ATOM 2405 HG23 VAL A 152 31.690 48.430 45.540 1.00 0.00 H +ATOM 2406 C VAL A 152 31.710 45.530 47.730 1.00 0.00 C +ATOM 2407 O VAL A 152 30.950 46.050 48.570 1.00 0.00 O +ATOM 2408 N GLY A 153 32.720 44.730 48.080 1.00 0.00 N +ATOM 2409 H GLY A 153 33.130 44.200 47.320 1.00 0.00 H +ATOM 2410 CA GLY A 153 33.150 44.390 49.390 1.00 0.00 C +ATOM 2411 HA1 GLY A 153 34.200 44.550 49.540 1.00 0.00 H +ATOM 2412 HA2 GLY A 153 32.750 44.990 50.210 1.00 0.00 H +ATOM 2413 C GLY A 153 32.860 42.920 49.590 1.00 0.00 C +ATOM 2414 O GLY A 153 33.400 42.170 48.790 1.00 0.00 O +ATOM 2415 N GLU A 154 32.120 42.450 50.600 1.00 0.00 N +ATOM 2416 H GLU A 154 31.860 43.190 51.240 1.00 0.00 H +ATOM 2417 CA GLU A 154 31.780 41.110 51.030 1.00 0.00 C +ATOM 2418 HA GLU A 154 32.490 40.410 50.590 1.00 0.00 H +ATOM 2419 CB GLU A 154 31.860 40.960 52.650 1.00 0.00 C +ATOM 2420 HB1 GLU A 154 32.680 41.550 53.050 1.00 0.00 H +ATOM 2421 HB2 GLU A 154 30.940 41.170 53.200 1.00 0.00 H +ATOM 2422 CG GLU A 154 32.370 39.520 53.270 1.00 0.00 C +ATOM 2423 HG1 GLU A 154 33.190 39.000 52.780 1.00 0.00 H +ATOM 2424 HG2 GLU A 154 32.570 39.680 54.330 1.00 0.00 H +ATOM 2425 CD GLU A 154 31.340 38.440 53.420 1.00 0.00 C +ATOM 2426 OE1 GLU A 154 31.780 37.300 53.630 1.00 0.00 O +ATOM 2427 OE2 GLU A 154 30.120 38.790 53.430 1.00 0.00 O +ATOM 2428 C GLU A 154 30.390 40.760 50.660 1.00 0.00 C +ATOM 2429 O GLU A 154 30.150 39.590 50.300 1.00 0.00 O +ATOM 2430 N ARG A 155 29.450 41.680 50.690 1.00 0.00 N +ATOM 2431 H ARG A 155 29.690 42.580 51.060 1.00 0.00 H +ATOM 2432 CA ARG A 155 28.070 41.600 50.190 1.00 0.00 C +ATOM 2433 HA ARG A 155 27.670 40.600 50.340 1.00 0.00 H +ATOM 2434 CB ARG A 155 27.080 42.540 51.010 1.00 0.00 C +ATOM 2435 HB1 ARG A 155 27.170 43.490 50.480 1.00 0.00 H +ATOM 2436 HB2 ARG A 155 26.070 42.190 50.780 1.00 0.00 H +ATOM 2437 CG ARG A 155 27.270 42.570 52.530 1.00 0.00 C +ATOM 2438 HG1 ARG A 155 27.130 41.560 52.910 1.00 0.00 H +ATOM 2439 HG2 ARG A 155 28.320 42.710 52.810 1.00 0.00 H +ATOM 2440 CD ARG A 155 26.360 43.570 53.260 1.00 0.00 C +ATOM 2441 HD1 ARG A 155 26.690 44.570 52.990 1.00 0.00 H +ATOM 2442 HD2 ARG A 155 25.290 43.430 53.240 1.00 0.00 H +ATOM 2443 NE ARG A 155 26.680 43.530 54.690 1.00 0.00 N +ATOM 2444 HE ARG A 155 27.000 42.610 55.010 1.00 0.00 H +ATOM 2445 CZ ARG A 155 26.800 44.560 55.510 1.00 0.00 C +ATOM 2446 NH1 ARG A 155 26.500 45.850 55.190 1.00 0.00 N +ATOM 2447 HH11 ARG A 155 26.030 46.010 54.310 1.00 0.00 H +ATOM 2448 HH12 ARG A 155 26.800 46.690 55.680 1.00 0.00 H +ATOM 2449 NH2 ARG A 155 27.280 44.370 56.750 1.00 0.00 N +ATOM 2450 HH21 ARG A 155 27.430 43.440 57.140 1.00 0.00 H +ATOM 2451 HH22 ARG A 155 27.190 45.150 57.370 1.00 0.00 H +ATOM 2452 C ARG A 155 28.000 41.830 48.690 1.00 0.00 C +ATOM 2453 O ARG A 155 26.930 41.990 48.170 1.00 0.00 O +ATOM 2454 N GLY A 156 29.080 41.990 48.030 1.00 0.00 N +ATOM 2455 H GLY A 156 29.990 41.700 48.370 1.00 0.00 H +ATOM 2456 CA GLY A 156 29.140 42.680 46.660 1.00 0.00 C +ATOM 2457 HA1 GLY A 156 28.240 43.250 46.430 1.00 0.00 H +ATOM 2458 HA2 GLY A 156 29.980 43.380 46.730 1.00 0.00 H +ATOM 2459 C GLY A 156 29.560 41.480 45.680 1.00 0.00 C +ATOM 2460 O GLY A 156 29.620 40.240 46.060 1.00 0.00 O +ATOM 2461 N ALA A 157 29.710 41.830 44.390 1.00 0.00 N +ATOM 2462 H ALA A 157 29.480 42.790 44.170 1.00 0.00 H +ATOM 2463 CA ALA A 157 30.040 40.980 43.220 1.00 0.00 C +ATOM 2464 HA ALA A 157 29.290 40.220 43.050 1.00 0.00 H +ATOM 2465 CB ALA A 157 30.020 41.870 41.950 1.00 0.00 C +ATOM 2466 HB1 ALA A 157 30.820 42.590 41.960 1.00 0.00 H +ATOM 2467 HB2 ALA A 157 30.330 41.310 41.080 1.00 0.00 H +ATOM 2468 HB3 ALA A 157 29.070 42.380 41.780 1.00 0.00 H +ATOM 2469 C ALA A 157 31.480 40.410 43.490 1.00 0.00 C +ATOM 2470 O ALA A 157 32.330 41.050 44.100 1.00 0.00 O +ATOM 2471 N GLN A 158 31.620 39.140 43.050 1.00 0.00 N +ATOM 2472 H GLN A 158 30.900 38.700 42.500 1.00 0.00 H +ATOM 2473 CA GLN A 158 32.830 38.340 43.330 1.00 0.00 C +ATOM 2474 HA GLN A 158 33.210 38.460 44.340 1.00 0.00 H +ATOM 2475 CB GLN A 158 32.490 36.850 42.980 1.00 0.00 C +ATOM 2476 HB1 GLN A 158 32.060 36.840 41.980 1.00 0.00 H +ATOM 2477 HB2 GLN A 158 33.420 36.290 42.920 1.00 0.00 H +ATOM 2478 CG GLN A 158 31.620 36.200 44.030 1.00 0.00 C +ATOM 2479 HG1 GLN A 158 30.730 36.810 44.170 1.00 0.00 H +ATOM 2480 HG2 GLN A 158 31.280 35.210 43.730 1.00 0.00 H +ATOM 2481 CD GLN A 158 32.160 36.180 45.460 1.00 0.00 C +ATOM 2482 OE1 GLN A 158 33.300 35.810 45.720 1.00 0.00 O +ATOM 2483 NE2 GLN A 158 31.400 36.520 46.470 1.00 0.00 N +ATOM 2484 HE21 GLN A 158 30.400 36.570 46.320 1.00 0.00 H +ATOM 2485 HE22 GLN A 158 31.640 36.400 47.450 1.00 0.00 H +ATOM 2486 C GLN A 158 33.940 38.820 42.310 1.00 0.00 C +ATOM 2487 O GLN A 158 34.340 38.110 41.380 1.00 0.00 O +ATOM 2488 N LEU A 159 34.410 40.100 42.400 1.00 0.00 N +ATOM 2489 H LEU A 159 33.770 40.580 43.020 1.00 0.00 H +ATOM 2490 CA LEU A 159 35.650 40.630 41.790 1.00 0.00 C +ATOM 2491 HA LEU A 159 35.580 40.420 40.720 1.00 0.00 H +ATOM 2492 CB LEU A 159 35.750 42.140 42.030 1.00 0.00 C +ATOM 2493 HB1 LEU A 159 35.730 42.380 43.100 1.00 0.00 H +ATOM 2494 HB2 LEU A 159 36.720 42.460 41.660 1.00 0.00 H +ATOM 2495 CG LEU A 159 34.630 42.960 41.400 1.00 0.00 C +ATOM 2496 HG LEU A 159 33.680 42.520 41.690 1.00 0.00 H +ATOM 2497 CD1 LEU A 159 34.710 44.450 41.900 1.00 0.00 C +ATOM 2498 HD11 LEU A 159 35.630 44.790 41.420 1.00 0.00 H +ATOM 2499 HD12 LEU A 159 33.900 45.020 41.470 1.00 0.00 H +ATOM 2500 HD13 LEU A 159 34.680 44.560 42.980 1.00 0.00 H +ATOM 2501 CD2 LEU A 159 34.850 43.060 39.890 1.00 0.00 C +ATOM 2502 HD21 LEU A 159 34.910 42.150 39.280 1.00 0.00 H +ATOM 2503 HD22 LEU A 159 34.010 43.610 39.470 1.00 0.00 H +ATOM 2504 HD23 LEU A 159 35.820 43.530 39.680 1.00 0.00 H +ATOM 2505 C LEU A 159 36.840 39.900 42.320 1.00 0.00 C +ATOM 2506 O LEU A 159 36.830 39.600 43.540 1.00 0.00 O +ATOM 2507 N SER A 160 37.890 39.640 41.530 1.00 0.00 N +ATOM 2508 H SER A 160 37.830 40.020 40.600 1.00 0.00 H +ATOM 2509 CA SER A 160 39.150 39.050 41.910 1.00 0.00 C +ATOM 2510 HA SER A 160 38.870 38.300 42.640 1.00 0.00 H +ATOM 2511 CB SER A 160 39.840 38.410 40.650 1.00 0.00 C +ATOM 2512 HB1 SER A 160 40.820 38.060 41.000 1.00 0.00 H +ATOM 2513 HB2 SER A 160 39.270 37.590 40.230 1.00 0.00 H +ATOM 2514 OG SER A 160 39.900 39.330 39.530 1.00 0.00 O +ATOM 2515 HG SER A 160 40.670 39.860 39.650 1.00 0.00 H +ATOM 2516 C SER A 160 40.010 40.090 42.600 1.00 0.00 C +ATOM 2517 O SER A 160 39.850 41.280 42.330 1.00 0.00 O +ATOM 2518 N GLY A 161 40.720 39.640 43.610 1.00 0.00 N +ATOM 2519 H GLY A 161 41.050 38.690 43.540 1.00 0.00 H +ATOM 2520 CA GLY A 161 41.620 40.600 44.450 1.00 0.00 C +ATOM 2521 HA1 GLY A 161 40.990 41.120 45.160 1.00 0.00 H +ATOM 2522 HA2 GLY A 161 42.370 40.110 45.060 1.00 0.00 H +ATOM 2523 C GLY A 161 42.300 41.720 43.690 1.00 0.00 C +ATOM 2524 O GLY A 161 42.200 42.870 44.170 1.00 0.00 O +ATOM 2525 N GLY A 162 42.830 41.620 42.480 1.00 0.00 N +ATOM 2526 H GLY A 162 42.650 40.750 41.980 1.00 0.00 H +ATOM 2527 CA GLY A 162 43.620 42.650 41.840 1.00 0.00 C +ATOM 2528 HA1 GLY A 162 44.190 43.220 42.580 1.00 0.00 H +ATOM 2529 HA2 GLY A 162 44.330 42.210 41.150 1.00 0.00 H +ATOM 2530 C GLY A 162 42.750 43.570 40.930 1.00 0.00 C +ATOM 2531 O GLY A 162 43.260 44.340 40.120 1.00 0.00 O +ATOM 2532 N GLN A 163 41.430 43.470 41.140 1.00 0.00 N +ATOM 2533 H GLN A 163 41.120 42.730 41.740 1.00 0.00 H +ATOM 2534 CA GLN A 163 40.360 44.300 40.650 1.00 0.00 C +ATOM 2535 HA GLN A 163 40.710 44.970 39.860 1.00 0.00 H +ATOM 2536 CB GLN A 163 39.110 43.560 40.140 1.00 0.00 C +ATOM 2537 HB1 GLN A 163 38.630 42.840 40.810 1.00 0.00 H +ATOM 2538 HB2 GLN A 163 38.340 44.260 39.820 1.00 0.00 H +ATOM 2539 CG GLN A 163 39.450 42.700 38.810 1.00 0.00 C +ATOM 2540 HG1 GLN A 163 39.720 43.270 37.930 1.00 0.00 H +ATOM 2541 HG2 GLN A 163 40.180 41.920 39.020 1.00 0.00 H +ATOM 2542 CD GLN A 163 38.220 41.940 38.250 1.00 0.00 C +ATOM 2543 OE1 GLN A 163 37.410 41.400 39.010 1.00 0.00 O +ATOM 2544 NE2 GLN A 163 38.060 41.770 36.930 1.00 0.00 N +ATOM 2545 HE21 GLN A 163 38.740 42.150 36.280 1.00 0.00 H +ATOM 2546 HE22 GLN A 163 37.260 41.320 36.530 1.00 0.00 H +ATOM 2547 C GLN A 163 40.040 45.230 41.780 1.00 0.00 C +ATOM 2548 O GLN A 163 40.130 46.490 41.720 1.00 0.00 O +ATOM 2549 N LYS A 164 39.670 44.670 42.920 1.00 0.00 N +ATOM 2550 H LYS A 164 39.580 43.660 42.930 1.00 0.00 H +ATOM 2551 CA LYS A 164 39.400 45.270 44.200 1.00 0.00 C +ATOM 2552 HA LYS A 164 38.500 45.880 44.120 1.00 0.00 H +ATOM 2553 CB LYS A 164 39.160 44.140 45.270 1.00 0.00 C +ATOM 2554 HB1 LYS A 164 40.020 43.480 45.380 1.00 0.00 H +ATOM 2555 HB2 LYS A 164 39.060 44.690 46.200 1.00 0.00 H +ATOM 2556 CG LYS A 164 37.910 43.340 44.930 1.00 0.00 C +ATOM 2557 HG1 LYS A 164 37.090 44.050 44.990 1.00 0.00 H +ATOM 2558 HG2 LYS A 164 37.920 42.920 43.910 1.00 0.00 H +ATOM 2559 CD LYS A 164 37.510 42.190 45.880 1.00 0.00 C +ATOM 2560 HD1 LYS A 164 36.740 41.660 45.330 1.00 0.00 H +ATOM 2561 HD2 LYS A 164 38.420 41.600 45.910 1.00 0.00 H +ATOM 2562 CE LYS A 164 37.050 42.640 47.340 1.00 0.00 C +ATOM 2563 HE1 LYS A 164 37.980 42.910 47.840 1.00 0.00 H +ATOM 2564 HE2 LYS A 164 36.440 43.540 47.350 1.00 0.00 H +ATOM 2565 NZ LYS A 164 36.470 41.560 48.090 1.00 0.00 N +ATOM 2566 HZ1 LYS A 164 36.190 41.990 48.960 1.00 0.00 H +ATOM 2567 HZ2 LYS A 164 35.620 41.150 47.750 1.00 0.00 H +ATOM 2568 HZ3 LYS A 164 37.190 40.890 48.270 1.00 0.00 H +ATOM 2569 C LYS A 164 40.510 46.160 44.670 1.00 0.00 C +ATOM 2570 O LYS A 164 40.300 47.320 45.050 1.00 0.00 O +ATOM 2571 N GLN A 165 41.810 45.690 44.460 1.00 0.00 N +ATOM 2572 H GLN A 165 41.920 44.720 44.190 1.00 0.00 H +ATOM 2573 CA GLN A 165 42.960 46.510 44.840 1.00 0.00 C +ATOM 2574 HA GLN A 165 42.940 46.850 45.880 1.00 0.00 H +ATOM 2575 CB GLN A 165 44.150 45.590 44.880 1.00 0.00 C +ATOM 2576 HB1 GLN A 165 43.980 44.660 45.430 1.00 0.00 H +ATOM 2577 HB2 GLN A 165 44.430 45.480 43.840 1.00 0.00 H +ATOM 2578 CG GLN A 165 45.560 46.060 45.440 1.00 0.00 C +ATOM 2579 HG1 GLN A 165 46.430 45.570 45.020 1.00 0.00 H +ATOM 2580 HG2 GLN A 165 45.690 47.080 45.080 1.00 0.00 H +ATOM 2581 CD GLN A 165 45.630 46.100 47.000 1.00 0.00 C +ATOM 2582 OE1 GLN A 165 44.670 46.600 47.670 1.00 0.00 O +ATOM 2583 NE2 GLN A 165 46.710 45.610 47.560 1.00 0.00 N +ATOM 2584 HE21 GLN A 165 47.480 45.170 47.090 1.00 0.00 H +ATOM 2585 HE22 GLN A 165 46.800 45.550 48.570 1.00 0.00 H +ATOM 2586 C GLN A 165 43.200 47.750 43.910 1.00 0.00 C +ATOM 2587 O GLN A 165 43.690 48.810 44.390 1.00 0.00 O +ATOM 2588 N ARG A 166 42.540 47.800 42.700 1.00 0.00 N +ATOM 2589 H ARG A 166 41.940 47.070 42.330 1.00 0.00 H +ATOM 2590 CA ARG A 166 42.630 49.000 41.840 1.00 0.00 C +ATOM 2591 HA ARG A 166 43.680 49.290 41.950 1.00 0.00 H +ATOM 2592 CB ARG A 166 42.110 48.710 40.340 1.00 0.00 C +ATOM 2593 HB1 ARG A 166 41.030 48.660 40.340 1.00 0.00 H +ATOM 2594 HB2 ARG A 166 42.360 49.570 39.730 1.00 0.00 H +ATOM 2595 CG ARG A 166 42.760 47.470 39.740 1.00 0.00 C +ATOM 2596 HG1 ARG A 166 43.810 47.450 40.000 1.00 0.00 H +ATOM 2597 HG2 ARG A 166 42.320 46.650 40.300 1.00 0.00 H +ATOM 2598 CD ARG A 166 42.770 47.290 38.200 1.00 0.00 C +ATOM 2599 HD1 ARG A 166 41.890 47.740 37.760 1.00 0.00 H +ATOM 2600 HD2 ARG A 166 43.610 47.820 37.740 1.00 0.00 H +ATOM 2601 NE ARG A 166 42.810 45.930 37.740 1.00 0.00 N +ATOM 2602 HE ARG A 166 43.110 45.190 38.360 1.00 0.00 H +ATOM 2603 CZ ARG A 166 42.510 45.470 36.520 1.00 0.00 C +ATOM 2604 NH1 ARG A 166 42.270 46.280 35.520 1.00 0.00 N +ATOM 2605 HH11 ARG A 166 42.260 47.290 35.600 1.00 0.00 H +ATOM 2606 HH12 ARG A 166 41.970 45.880 34.640 1.00 0.00 H +ATOM 2607 NH2 ARG A 166 42.540 44.200 36.250 1.00 0.00 N +ATOM 2608 HH21 ARG A 166 42.820 43.540 36.970 1.00 0.00 H +ATOM 2609 HH22 ARG A 166 42.530 43.850 35.310 1.00 0.00 H +ATOM 2610 C ARG A 166 41.720 50.130 42.350 1.00 0.00 C +ATOM 2611 O ARG A 166 42.130 51.280 42.220 1.00 0.00 O +ATOM 2612 N ILE A 167 40.540 49.830 42.920 1.00 0.00 N +ATOM 2613 H ILE A 167 40.230 48.880 43.050 1.00 0.00 H +ATOM 2614 CA ILE A 167 39.500 50.860 43.270 1.00 0.00 C +ATOM 2615 HA ILE A 167 39.480 51.530 42.420 1.00 0.00 H +ATOM 2616 CB ILE A 167 38.090 50.230 43.460 1.00 0.00 C +ATOM 2617 HB ILE A 167 38.160 49.510 44.270 1.00 0.00 H +ATOM 2618 CG1 ILE A 167 37.640 49.410 42.200 1.00 0.00 C +ATOM 2619 HG11 ILE A 167 37.350 49.990 41.320 1.00 0.00 H +ATOM 2620 HG12 ILE A 167 38.510 48.860 41.850 1.00 0.00 H +ATOM 2621 CG2 ILE A 167 37.060 51.270 43.810 1.00 0.00 C +ATOM 2622 HG21 ILE A 167 37.010 52.080 43.090 1.00 0.00 H +ATOM 2623 HG22 ILE A 167 36.060 50.870 43.850 1.00 0.00 H +ATOM 2624 HG23 ILE A 167 37.170 51.790 44.770 1.00 0.00 H +ATOM 2625 CD ILE A 167 36.530 48.320 42.560 1.00 0.00 C +ATOM 2626 HD1 ILE A 167 35.810 48.790 43.230 1.00 0.00 H +ATOM 2627 HD2 ILE A 167 35.910 48.010 41.720 1.00 0.00 H +ATOM 2628 HD3 ILE A 167 37.050 47.430 42.900 1.00 0.00 H +ATOM 2629 C ILE A 167 40.020 51.590 44.550 1.00 0.00 C +ATOM 2630 O ILE A 167 39.950 52.810 44.520 1.00 0.00 O +ATOM 2631 N ALA A 168 40.780 50.980 45.490 1.00 0.00 N +ATOM 2632 H ALA A 168 40.880 49.980 45.330 1.00 0.00 H +ATOM 2633 CA ALA A 168 41.650 51.520 46.470 1.00 0.00 C +ATOM 2634 HA ALA A 168 40.990 52.180 47.040 1.00 0.00 H +ATOM 2635 CB ALA A 168 42.240 50.400 47.300 1.00 0.00 C +ATOM 2636 HB1 ALA A 168 43.050 49.980 46.710 1.00 0.00 H +ATOM 2637 HB2 ALA A 168 42.660 50.630 48.270 1.00 0.00 H +ATOM 2638 HB3 ALA A 168 41.470 49.660 47.530 1.00 0.00 H +ATOM 2639 C ALA A 168 42.700 52.510 45.940 1.00 0.00 C +ATOM 2640 O ALA A 168 43.050 53.450 46.630 1.00 0.00 O +ATOM 2641 N ILE A 169 43.200 52.430 44.710 1.00 0.00 N +ATOM 2642 H ILE A 169 42.900 51.650 44.140 1.00 0.00 H +ATOM 2643 CA ILE A 169 44.240 53.250 44.180 1.00 0.00 C +ATOM 2644 HA ILE A 169 44.900 53.580 44.960 1.00 0.00 H +ATOM 2645 CB ILE A 169 45.130 52.320 43.350 1.00 0.00 C +ATOM 2646 HB ILE A 169 44.470 51.760 42.680 1.00 0.00 H +ATOM 2647 CG1 ILE A 169 45.820 51.290 44.270 1.00 0.00 C +ATOM 2648 HG11 ILE A 169 46.690 51.800 44.660 1.00 0.00 H +ATOM 2649 HG12 ILE A 169 45.240 50.950 45.130 1.00 0.00 H +ATOM 2650 CG2 ILE A 169 46.250 53.050 42.550 1.00 0.00 C +ATOM 2651 HG21 ILE A 169 46.890 53.630 43.210 1.00 0.00 H +ATOM 2652 HG22 ILE A 169 46.890 52.390 41.950 1.00 0.00 H +ATOM 2653 HG23 ILE A 169 45.840 53.690 41.780 1.00 0.00 H +ATOM 2654 CD ILE A 169 46.420 50.100 43.560 1.00 0.00 C +ATOM 2655 HD1 ILE A 169 45.530 49.530 43.280 1.00 0.00 H +ATOM 2656 HD2 ILE A 169 47.010 50.440 42.710 1.00 0.00 H +ATOM 2657 HD3 ILE A 169 46.990 49.520 44.280 1.00 0.00 H +ATOM 2658 C ILE A 169 43.560 54.440 43.440 1.00 0.00 C +ATOM 2659 O ILE A 169 44.070 55.530 43.420 1.00 0.00 O +ATOM 2660 N ALA A 170 42.360 54.280 42.920 1.00 0.00 N +ATOM 2661 H ALA A 170 41.890 53.390 43.030 1.00 0.00 H +ATOM 2662 CA ALA A 170 41.500 55.330 42.360 1.00 0.00 C +ATOM 2663 HA ALA A 170 42.070 56.000 41.700 1.00 0.00 H +ATOM 2664 CB ALA A 170 40.340 54.740 41.530 1.00 0.00 C +ATOM 2665 HB1 ALA A 170 39.790 54.010 42.120 1.00 0.00 H +ATOM 2666 HB2 ALA A 170 39.520 55.380 41.180 1.00 0.00 H +ATOM 2667 HB3 ALA A 170 40.770 54.170 40.720 1.00 0.00 H +ATOM 2668 C ALA A 170 40.900 56.240 43.460 1.00 0.00 C +ATOM 2669 O ALA A 170 40.790 57.450 43.250 1.00 0.00 O +ATOM 2670 N ARG A 171 40.740 55.720 44.620 1.00 0.00 N +ATOM 2671 H ARG A 171 40.720 54.710 44.720 1.00 0.00 H +ATOM 2672 CA ARG A 171 40.470 56.460 45.850 1.00 0.00 C +ATOM 2673 HA ARG A 171 39.660 57.150 45.590 1.00 0.00 H +ATOM 2674 CB ARG A 171 40.070 55.490 46.900 1.00 0.00 C +ATOM 2675 HB1 ARG A 171 39.270 54.870 46.500 1.00 0.00 H +ATOM 2676 HB2 ARG A 171 40.920 54.820 47.070 1.00 0.00 H +ATOM 2677 CG ARG A 171 39.780 55.970 48.350 1.00 0.00 C +ATOM 2678 HG1 ARG A 171 40.620 56.520 48.780 1.00 0.00 H +ATOM 2679 HG2 ARG A 171 38.930 56.620 48.280 1.00 0.00 H +ATOM 2680 CD ARG A 171 39.520 54.780 49.320 1.00 0.00 C +ATOM 2681 HD1 ARG A 171 39.420 55.220 50.300 1.00 0.00 H +ATOM 2682 HD2 ARG A 171 38.640 54.200 49.050 1.00 0.00 H +ATOM 2683 NE ARG A 171 40.760 53.960 49.370 1.00 0.00 N +ATOM 2684 HE ARG A 171 41.570 54.560 49.360 1.00 0.00 H +ATOM 2685 CZ ARG A 171 40.830 52.670 49.910 1.00 0.00 C +ATOM 2686 NH1 ARG A 171 42.050 52.260 50.270 1.00 0.00 N +ATOM 2687 HH11 ARG A 171 42.800 52.950 50.270 1.00 0.00 H +ATOM 2688 HH12 ARG A 171 42.250 51.280 50.430 1.00 0.00 H +ATOM 2689 NH2 ARG A 171 39.730 51.870 50.010 1.00 0.00 N +ATOM 2690 HH21 ARG A 171 38.880 52.080 49.500 1.00 0.00 H +ATOM 2691 HH22 ARG A 171 39.740 51.010 50.540 1.00 0.00 H +ATOM 2692 C ARG A 171 41.750 57.220 46.360 1.00 0.00 C +ATOM 2693 O ARG A 171 41.680 58.360 46.820 1.00 0.00 O +ATOM 2694 N ALA A 172 42.980 56.600 46.320 1.00 0.00 N +ATOM 2695 H ALA A 172 43.010 55.610 46.150 1.00 0.00 H +ATOM 2696 CA ALA A 172 44.260 57.240 46.500 1.00 0.00 C +ATOM 2697 HA ALA A 172 44.230 57.760 47.460 1.00 0.00 H +ATOM 2698 CB ALA A 172 45.350 56.150 46.400 1.00 0.00 C +ATOM 2699 HB1 ALA A 172 45.210 55.640 45.440 1.00 0.00 H +ATOM 2700 HB2 ALA A 172 46.350 56.580 46.440 1.00 0.00 H +ATOM 2701 HB3 ALA A 172 45.320 55.350 47.140 1.00 0.00 H +ATOM 2702 C ALA A 172 44.660 58.330 45.490 1.00 0.00 C +ATOM 2703 O ALA A 172 45.530 59.160 45.810 1.00 0.00 O +ATOM 2704 N LEU A 173 43.910 58.530 44.410 1.00 0.00 N +ATOM 2705 H LEU A 173 43.310 57.770 44.140 1.00 0.00 H +ATOM 2706 CA LEU A 173 44.190 59.680 43.520 1.00 0.00 C +ATOM 2707 HA LEU A 173 45.170 60.120 43.700 1.00 0.00 H +ATOM 2708 CB LEU A 173 44.020 59.390 42.010 1.00 0.00 C +ATOM 2709 HB1 LEU A 173 42.990 59.170 41.740 1.00 0.00 H +ATOM 2710 HB2 LEU A 173 44.220 60.320 41.490 1.00 0.00 H +ATOM 2711 CG LEU A 173 44.940 58.350 41.390 1.00 0.00 C +ATOM 2712 HG LEU A 173 44.890 57.430 41.960 1.00 0.00 H +ATOM 2713 CD1 LEU A 173 44.390 57.850 40.040 1.00 0.00 C +ATOM 2714 HD11 LEU A 173 45.150 57.220 39.600 1.00 0.00 H +ATOM 2715 HD12 LEU A 173 43.510 57.240 40.210 1.00 0.00 H +ATOM 2716 HD13 LEU A 173 44.120 58.660 39.350 1.00 0.00 H +ATOM 2717 CD2 LEU A 173 46.390 58.810 41.320 1.00 0.00 C +ATOM 2718 HD21 LEU A 173 46.990 57.920 41.100 1.00 0.00 H +ATOM 2719 HD22 LEU A 173 46.400 59.550 40.540 1.00 0.00 H +ATOM 2720 HD23 LEU A 173 46.800 59.270 42.220 1.00 0.00 H +ATOM 2721 C LEU A 173 43.290 60.870 43.940 1.00 0.00 C +ATOM 2722 O LEU A 173 43.600 61.970 43.590 1.00 0.00 O +ATOM 2723 N VAL A 174 42.140 60.550 44.530 1.00 0.00 N +ATOM 2724 H VAL A 174 42.050 59.570 44.760 1.00 0.00 H +ATOM 2725 CA VAL A 174 41.140 61.580 44.940 1.00 0.00 C +ATOM 2726 HA VAL A 174 41.010 62.370 44.210 1.00 0.00 H +ATOM 2727 CB VAL A 174 39.650 60.890 45.170 1.00 0.00 C +ATOM 2728 HB VAL A 174 39.720 60.060 45.880 1.00 0.00 H +ATOM 2729 CG1 VAL A 174 38.440 61.710 45.610 1.00 0.00 C +ATOM 2730 HG11 VAL A 174 38.320 62.580 44.950 1.00 0.00 H +ATOM 2731 HG12 VAL A 174 37.460 61.230 45.600 1.00 0.00 H +ATOM 2732 HG13 VAL A 174 38.610 62.200 46.570 1.00 0.00 H +ATOM 2733 CG2 VAL A 174 39.290 60.360 43.790 1.00 0.00 C +ATOM 2734 HG21 VAL A 174 40.000 59.720 43.260 1.00 0.00 H +ATOM 2735 HG22 VAL A 174 38.420 59.720 43.840 1.00 0.00 H +ATOM 2736 HG23 VAL A 174 39.000 61.120 43.070 1.00 0.00 H +ATOM 2737 C VAL A 174 41.580 62.210 46.300 1.00 0.00 C +ATOM 2738 O VAL A 174 41.700 63.420 46.410 1.00 0.00 O +ATOM 2739 N ARG A 175 41.880 61.320 47.230 1.00 0.00 N +ATOM 2740 H ARG A 175 41.820 60.360 46.910 1.00 0.00 H +ATOM 2741 CA ARG A 175 42.410 61.520 48.540 1.00 0.00 C +ATOM 2742 HA ARG A 175 42.020 62.490 48.870 1.00 0.00 H +ATOM 2743 CB ARG A 175 41.710 60.530 49.460 1.00 0.00 C +ATOM 2744 HB1 ARG A 175 40.630 60.630 49.340 1.00 0.00 H +ATOM 2745 HB2 ARG A 175 41.950 59.490 49.280 1.00 0.00 H +ATOM 2746 CG ARG A 175 42.040 60.800 50.910 1.00 0.00 C +ATOM 2747 HG1 ARG A 175 41.480 60.080 51.500 1.00 0.00 H +ATOM 2748 HG2 ARG A 175 43.070 60.510 51.070 1.00 0.00 H +ATOM 2749 CD ARG A 175 41.760 62.210 51.430 1.00 0.00 C +ATOM 2750 HD1 ARG A 175 42.430 62.900 50.920 1.00 0.00 H +ATOM 2751 HD2 ARG A 175 40.750 62.530 51.170 1.00 0.00 H +ATOM 2752 NE ARG A 175 41.940 62.240 52.910 1.00 0.00 N +ATOM 2753 HE ARG A 175 42.370 61.380 53.210 1.00 0.00 H +ATOM 2754 CZ ARG A 175 41.630 63.220 53.780 1.00 0.00 C +ATOM 2755 NH1 ARG A 175 41.280 64.390 53.330 1.00 0.00 N +ATOM 2756 HH11 ARG A 175 41.260 64.560 52.330 1.00 0.00 H +ATOM 2757 HH12 ARG A 175 40.790 65.110 53.850 1.00 0.00 H +ATOM 2758 NH2 ARG A 175 41.680 62.990 55.120 1.00 0.00 N +ATOM 2759 HH21 ARG A 175 42.120 62.170 55.530 1.00 0.00 H +ATOM 2760 HH22 ARG A 175 41.480 63.740 55.760 1.00 0.00 H +ATOM 2761 C ARG A 175 43.900 61.440 48.560 1.00 0.00 C +ATOM 2762 O ARG A 175 44.510 60.430 49.020 1.00 0.00 O +ATOM 2763 N ASN A 176 44.490 62.340 47.760 1.00 0.00 N +ATOM 2764 H ASN A 176 43.950 63.030 47.270 1.00 0.00 H +ATOM 2765 CA ASN A 176 45.960 62.340 47.320 1.00 0.00 C +ATOM 2766 HA ASN A 176 46.090 61.460 46.690 1.00 0.00 H +ATOM 2767 CB ASN A 176 46.110 63.470 46.240 1.00 0.00 C +ATOM 2768 HB1 ASN A 176 45.240 63.440 45.580 1.00 0.00 H +ATOM 2769 HB2 ASN A 176 46.070 64.440 46.760 1.00 0.00 H +ATOM 2770 CG ASN A 176 47.300 63.300 45.380 1.00 0.00 C +ATOM 2771 OD1 ASN A 176 47.460 62.260 44.740 1.00 0.00 O +ATOM 2772 ND2 ASN A 176 48.170 64.320 45.510 1.00 0.00 N +ATOM 2773 HD21 ASN A 176 47.890 65.210 45.900 1.00 0.00 H +ATOM 2774 HD22 ASN A 176 49.030 64.320 44.970 1.00 0.00 H +ATOM 2775 C ASN A 176 46.970 62.450 48.510 1.00 0.00 C +ATOM 2776 O ASN A 176 47.100 63.470 49.150 1.00 0.00 O +ATOM 2777 N PRO A 177 47.740 61.400 48.810 1.00 0.00 N +ATOM 2778 CA PRO A 177 48.770 61.460 49.880 1.00 0.00 C +ATOM 2779 HA PRO A 177 48.400 62.000 50.750 1.00 0.00 H +ATOM 2780 CB PRO A 177 48.950 59.990 50.220 1.00 0.00 C +ATOM 2781 HB1 PRO A 177 49.950 59.660 50.520 1.00 0.00 H +ATOM 2782 HB2 PRO A 177 48.170 59.740 50.940 1.00 0.00 H +ATOM 2783 CG PRO A 177 48.630 59.280 48.930 1.00 0.00 C +ATOM 2784 HG1 PRO A 177 49.560 59.050 48.400 1.00 0.00 H +ATOM 2785 HG2 PRO A 177 48.200 58.320 49.180 1.00 0.00 H +ATOM 2786 CD PRO A 177 47.610 60.130 48.180 1.00 0.00 C +ATOM 2787 HD1 PRO A 177 47.690 60.160 47.090 1.00 0.00 H +ATOM 2788 HD2 PRO A 177 46.630 59.680 48.310 1.00 0.00 H +ATOM 2789 C PRO A 177 50.110 61.970 49.340 1.00 0.00 C +ATOM 2790 O PRO A 177 50.320 62.010 48.110 1.00 0.00 O +ATOM 2791 N LYS A 178 51.010 62.280 50.330 1.00 0.00 N +ATOM 2792 H LYS A 178 50.810 62.050 51.290 1.00 0.00 H +ATOM 2793 CA LYS A 178 52.380 62.650 50.120 1.00 0.00 C +ATOM 2794 HA LYS A 178 52.520 63.120 49.150 1.00 0.00 H +ATOM 2795 CB LYS A 178 52.690 63.720 51.140 1.00 0.00 C +ATOM 2796 HB1 LYS A 178 52.500 63.430 52.160 1.00 0.00 H +ATOM 2797 HB2 LYS A 178 53.740 64.020 51.080 1.00 0.00 H +ATOM 2798 CG LYS A 178 51.910 65.010 50.800 1.00 0.00 C +ATOM 2799 HG1 LYS A 178 52.000 65.340 49.770 1.00 0.00 H +ATOM 2800 HG2 LYS A 178 50.870 64.780 51.010 1.00 0.00 H +ATOM 2801 CD LYS A 178 52.330 66.210 51.660 1.00 0.00 C +ATOM 2802 HD1 LYS A 178 52.160 65.990 52.710 1.00 0.00 H +ATOM 2803 HD2 LYS A 178 53.410 66.290 51.620 1.00 0.00 H +ATOM 2804 CE LYS A 178 51.520 67.460 51.280 1.00 0.00 C +ATOM 2805 HE1 LYS A 178 51.470 67.680 50.210 1.00 0.00 H +ATOM 2806 HE2 LYS A 178 50.490 67.390 51.610 1.00 0.00 H +ATOM 2807 NZ LYS A 178 52.060 68.620 52.050 1.00 0.00 N +ATOM 2808 HZ1 LYS A 178 51.690 69.460 51.640 1.00 0.00 H +ATOM 2809 HZ2 LYS A 178 51.830 68.570 53.040 1.00 0.00 H +ATOM 2810 HZ3 LYS A 178 53.070 68.600 52.080 1.00 0.00 H +ATOM 2811 C LYS A 178 53.320 61.440 50.360 1.00 0.00 C +ATOM 2812 O LYS A 178 54.200 61.250 49.550 1.00 0.00 O +ATOM 2813 N ILE A 179 53.180 60.630 51.370 1.00 0.00 N +ATOM 2814 H ILE A 179 52.330 60.770 51.900 1.00 0.00 H +ATOM 2815 CA ILE A 179 53.990 59.450 51.610 1.00 0.00 C +ATOM 2816 HA ILE A 179 54.880 59.380 50.970 1.00 0.00 H +ATOM 2817 CB ILE A 179 54.390 59.380 53.110 1.00 0.00 C +ATOM 2818 HB ILE A 179 53.510 59.090 53.680 1.00 0.00 H +ATOM 2819 CG1 ILE A 179 54.840 60.790 53.690 1.00 0.00 C +ATOM 2820 HG11 ILE A 179 55.820 61.000 53.230 1.00 0.00 H +ATOM 2821 HG12 ILE A 179 54.220 61.640 53.390 1.00 0.00 H +ATOM 2822 CG2 ILE A 179 55.480 58.260 53.360 1.00 0.00 C +ATOM 2823 HG21 ILE A 179 56.450 58.460 52.920 1.00 0.00 H +ATOM 2824 HG22 ILE A 179 55.700 58.200 54.420 1.00 0.00 H +ATOM 2825 HG23 ILE A 179 55.180 57.270 53.020 1.00 0.00 H +ATOM 2826 CD ILE A 179 54.690 60.810 55.240 1.00 0.00 C +ATOM 2827 HD1 ILE A 179 53.620 60.870 55.470 1.00 0.00 H +ATOM 2828 HD2 ILE A 179 55.190 59.990 55.740 1.00 0.00 H +ATOM 2829 HD3 ILE A 179 55.270 61.670 55.570 1.00 0.00 H +ATOM 2830 C ILE A 179 52.980 58.240 51.300 1.00 0.00 C +ATOM 2831 O ILE A 179 51.930 58.190 51.960 1.00 0.00 O +ATOM 2832 N LEU A 180 53.270 57.260 50.340 1.00 0.00 N +ATOM 2833 H LEU A 180 54.180 57.200 49.930 1.00 0.00 H +ATOM 2834 CA LEU A 180 52.480 56.090 50.020 1.00 0.00 C +ATOM 2835 HA LEU A 180 51.530 56.000 50.550 1.00 0.00 H +ATOM 2836 CB LEU A 180 52.170 55.960 48.470 1.00 0.00 C +ATOM 2837 HB1 LEU A 180 51.980 56.990 48.170 1.00 0.00 H +ATOM 2838 HB2 LEU A 180 53.130 55.800 47.970 1.00 0.00 H +ATOM 2839 CG LEU A 180 50.950 55.010 48.100 1.00 0.00 C +ATOM 2840 HG LEU A 180 50.880 54.100 48.700 1.00 0.00 H +ATOM 2841 CD1 LEU A 180 49.560 55.600 48.520 1.00 0.00 C +ATOM 2842 HD11 LEU A 180 49.310 56.480 47.910 1.00 0.00 H +ATOM 2843 HD12 LEU A 180 48.720 54.920 48.500 1.00 0.00 H +ATOM 2844 HD13 LEU A 180 49.490 56.080 49.500 1.00 0.00 H +ATOM 2845 CD2 LEU A 180 50.850 54.710 46.690 1.00 0.00 C +ATOM 2846 HD21 LEU A 180 50.690 55.650 46.170 1.00 0.00 H +ATOM 2847 HD22 LEU A 180 51.840 54.350 46.370 1.00 0.00 H +ATOM 2848 HD23 LEU A 180 50.050 53.990 46.500 1.00 0.00 H +ATOM 2849 C LEU A 180 53.260 54.860 50.490 1.00 0.00 C +ATOM 2850 O LEU A 180 54.310 54.560 50.070 1.00 0.00 O +ATOM 2851 N LEU A 181 52.640 54.120 51.460 1.00 0.00 N +ATOM 2852 H LEU A 181 51.810 54.400 51.980 1.00 0.00 H +ATOM 2853 CA LEU A 181 53.230 52.870 51.970 1.00 0.00 C +ATOM 2854 HA LEU A 181 54.300 52.980 51.880 1.00 0.00 H +ATOM 2855 CB LEU A 181 53.040 52.680 53.420 1.00 0.00 C +ATOM 2856 HB1 LEU A 181 51.990 52.430 53.600 1.00 0.00 H +ATOM 2857 HB2 LEU A 181 53.590 51.810 53.770 1.00 0.00 H +ATOM 2858 CG LEU A 181 53.410 53.870 54.370 1.00 0.00 C +ATOM 2859 HG LEU A 181 52.950 54.830 54.100 1.00 0.00 H +ATOM 2860 CD1 LEU A 181 52.760 53.560 55.760 1.00 0.00 C +ATOM 2861 HD11 LEU A 181 53.010 54.230 56.590 1.00 0.00 H +ATOM 2862 HD12 LEU A 181 51.690 53.540 55.570 1.00 0.00 H +ATOM 2863 HD13 LEU A 181 53.060 52.580 56.160 1.00 0.00 H +ATOM 2864 CD2 LEU A 181 54.860 54.150 54.520 1.00 0.00 C +ATOM 2865 HD21 LEU A 181 55.520 53.440 55.000 1.00 0.00 H +ATOM 2866 HD22 LEU A 181 55.420 54.460 53.640 1.00 0.00 H +ATOM 2867 HD23 LEU A 181 54.900 55.100 55.060 1.00 0.00 H +ATOM 2868 C LEU A 181 52.650 51.650 51.230 1.00 0.00 C +ATOM 2869 O LEU A 181 51.450 51.330 51.420 1.00 0.00 O +ATOM 2870 N LEU A 182 53.490 50.980 50.500 1.00 0.00 N +ATOM 2871 H LEU A 182 54.480 51.180 50.620 1.00 0.00 H +ATOM 2872 CA LEU A 182 53.180 49.730 49.890 1.00 0.00 C +ATOM 2873 HA LEU A 182 52.100 49.660 49.820 1.00 0.00 H +ATOM 2874 CB LEU A 182 54.000 49.510 48.600 1.00 0.00 C +ATOM 2875 HB1 LEU A 182 55.030 49.800 48.850 1.00 0.00 H +ATOM 2876 HB2 LEU A 182 53.910 48.480 48.270 1.00 0.00 H +ATOM 2877 CG LEU A 182 53.570 50.250 47.390 1.00 0.00 C +ATOM 2878 HG LEU A 182 52.480 50.300 47.320 1.00 0.00 H +ATOM 2879 CD1 LEU A 182 54.130 51.740 47.330 1.00 0.00 C +ATOM 2880 HD11 LEU A 182 55.190 51.670 47.600 1.00 0.00 H +ATOM 2881 HD12 LEU A 182 53.920 52.110 46.330 1.00 0.00 H +ATOM 2882 HD13 LEU A 182 53.680 52.380 48.090 1.00 0.00 H +ATOM 2883 CD2 LEU A 182 54.000 49.470 46.100 1.00 0.00 C +ATOM 2884 HD21 LEU A 182 55.070 49.270 46.060 1.00 0.00 H +ATOM 2885 HD22 LEU A 182 53.500 48.550 45.800 1.00 0.00 H +ATOM 2886 HD23 LEU A 182 53.820 50.070 45.200 1.00 0.00 H +ATOM 2887 C LEU A 182 53.620 48.710 50.970 1.00 0.00 C +ATOM 2888 O LEU A 182 54.740 48.180 50.990 1.00 0.00 O +ATOM 2889 N ASP A 183 52.690 48.440 51.940 1.00 0.00 N +ATOM 2890 H ASP A 183 51.820 48.950 51.820 1.00 0.00 H +ATOM 2891 CA ASP A 183 52.810 47.490 53.110 1.00 0.00 C +ATOM 2892 HA ASP A 183 53.830 47.550 53.460 1.00 0.00 H +ATOM 2893 CB ASP A 183 51.740 47.950 54.170 1.00 0.00 C +ATOM 2894 HB1 ASP A 183 51.670 48.950 54.560 1.00 0.00 H +ATOM 2895 HB2 ASP A 183 50.770 47.980 53.660 1.00 0.00 H +ATOM 2896 CG ASP A 183 51.600 47.060 55.400 1.00 0.00 C +ATOM 2897 OD1 ASP A 183 52.640 46.540 55.950 1.00 0.00 O +ATOM 2898 OD2 ASP A 183 50.470 46.890 55.990 1.00 0.00 O +ATOM 2899 C ASP A 183 52.470 46.110 52.520 1.00 0.00 C +ATOM 2900 O ASP A 183 51.340 45.570 52.650 1.00 0.00 O +ATOM 2901 N GLN A 184 53.320 45.590 51.640 1.00 0.00 N +ATOM 2902 H GLN A 184 54.180 46.130 51.570 1.00 0.00 H +ATOM 2903 CA GLN A 184 53.310 44.290 50.930 1.00 0.00 C +ATOM 2904 HA GLN A 184 54.210 44.080 50.350 1.00 0.00 H +ATOM 2905 CB GLN A 184 53.390 43.040 51.800 1.00 0.00 C +ATOM 2906 HB1 GLN A 184 52.500 42.980 52.420 1.00 0.00 H +ATOM 2907 HB2 GLN A 184 53.360 42.150 51.180 1.00 0.00 H +ATOM 2908 CG GLN A 184 54.700 42.910 52.630 1.00 0.00 C +ATOM 2909 HG1 GLN A 184 55.600 42.660 52.080 1.00 0.00 H +ATOM 2910 HG2 GLN A 184 54.920 43.870 53.100 1.00 0.00 H +ATOM 2911 CD GLN A 184 54.540 41.940 53.800 1.00 0.00 C +ATOM 2912 OE1 GLN A 184 54.020 42.300 54.850 1.00 0.00 O +ATOM 2913 NE2 GLN A 184 55.010 40.740 53.740 1.00 0.00 N +ATOM 2914 HE21 GLN A 184 55.320 40.370 52.850 1.00 0.00 H +ATOM 2915 HE22 GLN A 184 54.900 40.100 54.500 1.00 0.00 H +ATOM 2916 C GLN A 184 52.170 44.220 49.870 1.00 0.00 C +ATOM 2917 O GLN A 184 51.600 43.170 49.640 1.00 0.00 O +ATOM 2918 N ALA A 185 52.000 45.380 49.260 1.00 0.00 N +ATOM 2919 H ALA A 185 52.480 46.120 49.740 1.00 0.00 H +ATOM 2920 CA ALA A 185 51.050 45.800 48.280 1.00 0.00 C +ATOM 2921 HA ALA A 185 50.170 45.960 48.910 1.00 0.00 H +ATOM 2922 CB ALA A 185 51.530 47.060 47.500 1.00 0.00 C +ATOM 2923 HB1 ALA A 185 50.850 47.250 46.650 1.00 0.00 H +ATOM 2924 HB2 ALA A 185 51.620 48.000 48.030 1.00 0.00 H +ATOM 2925 HB3 ALA A 185 52.530 46.820 47.130 1.00 0.00 H +ATOM 2926 C ALA A 185 50.610 44.710 47.290 1.00 0.00 C +ATOM 2927 O ALA A 185 49.440 44.490 47.030 1.00 0.00 O +ATOM 2928 N THR A 186 51.590 44.040 46.720 1.00 0.00 N +ATOM 2929 H THR A 186 52.550 44.030 47.010 1.00 0.00 H +ATOM 2930 CA THR A 186 51.220 43.110 45.570 1.00 0.00 C +ATOM 2931 HA THR A 186 50.140 43.130 45.450 1.00 0.00 H +ATOM 2932 CB THR A 186 51.750 43.660 44.180 1.00 0.00 C +ATOM 2933 HB THR A 186 51.380 42.980 43.420 1.00 0.00 H +ATOM 2934 OG1 THR A 186 53.110 43.680 44.150 1.00 0.00 O +ATOM 2935 HG1 THR A 186 53.360 42.770 44.270 1.00 0.00 H +ATOM 2936 CG2 THR A 186 51.370 45.140 43.790 1.00 0.00 C +ATOM 2937 HG21 THR A 186 50.280 45.220 43.850 1.00 0.00 H +ATOM 2938 HG22 THR A 186 51.790 45.910 44.440 1.00 0.00 H +ATOM 2939 HG23 THR A 186 51.700 45.470 42.810 1.00 0.00 H +ATOM 2940 C THR A 186 51.700 41.650 45.930 1.00 0.00 C +ATOM 2941 O THR A 186 51.590 40.820 45.080 1.00 0.00 O +ATOM 2942 N SER A 187 52.100 41.410 47.210 1.00 0.00 N +ATOM 2943 H SER A 187 52.070 42.130 47.920 1.00 0.00 H +ATOM 2944 CA SER A 187 52.600 40.200 47.770 1.00 0.00 C +ATOM 2945 HA SER A 187 53.340 39.860 47.040 1.00 0.00 H +ATOM 2946 CB SER A 187 53.090 40.320 49.160 1.00 0.00 C +ATOM 2947 HB1 SER A 187 52.330 40.800 49.770 1.00 0.00 H +ATOM 2948 HB2 SER A 187 53.270 39.370 49.670 1.00 0.00 H +ATOM 2949 OG SER A 187 54.340 41.030 49.160 1.00 0.00 O +ATOM 2950 HG SER A 187 54.750 40.830 49.990 1.00 0.00 H +ATOM 2951 C SER A 187 51.580 38.980 47.690 1.00 0.00 C +ATOM 2952 O SER A 187 51.970 37.820 47.560 1.00 0.00 O +ATOM 2953 N ALA A 188 50.280 39.250 47.620 1.00 0.00 N +ATOM 2954 H ALA A 188 49.950 40.190 47.520 1.00 0.00 H +ATOM 2955 CA ALA A 188 49.210 38.230 47.700 1.00 0.00 C +ATOM 2956 HA ALA A 188 49.610 37.250 47.420 1.00 0.00 H +ATOM 2957 CB ALA A 188 48.520 38.280 49.100 1.00 0.00 C +ATOM 2958 HB1 ALA A 188 49.240 38.570 49.870 1.00 0.00 H +ATOM 2959 HB2 ALA A 188 47.570 38.800 49.210 1.00 0.00 H +ATOM 2960 HB3 ALA A 188 48.190 37.260 49.300 1.00 0.00 H +ATOM 2961 C ALA A 188 48.220 38.430 46.530 1.00 0.00 C +ATOM 2962 O ALA A 188 47.060 38.040 46.650 1.00 0.00 O +ATOM 2963 N LEU A 189 48.640 38.990 45.450 1.00 0.00 N +ATOM 2964 H LEU A 189 49.650 39.090 45.420 1.00 0.00 H +ATOM 2965 CA LEU A 189 47.970 39.130 44.140 1.00 0.00 C +ATOM 2966 HA LEU A 189 46.890 39.050 44.280 1.00 0.00 H +ATOM 2967 CB LEU A 189 48.430 40.460 43.430 1.00 0.00 C +ATOM 2968 HB1 LEU A 189 49.510 40.420 43.330 1.00 0.00 H +ATOM 2969 HB2 LEU A 189 48.040 40.480 42.420 1.00 0.00 H +ATOM 2970 CG LEU A 189 47.820 41.780 44.120 1.00 0.00 C +ATOM 2971 HG LEU A 189 48.330 41.850 45.080 1.00 0.00 H +ATOM 2972 CD1 LEU A 189 48.090 43.030 43.110 1.00 0.00 C +ATOM 2973 HD11 LEU A 189 49.110 43.360 42.930 1.00 0.00 H +ATOM 2974 HD12 LEU A 189 47.570 42.810 42.180 1.00 0.00 H +ATOM 2975 HD13 LEU A 189 47.570 43.920 43.490 1.00 0.00 H +ATOM 2976 CD2 LEU A 189 46.350 41.580 44.380 1.00 0.00 C +ATOM 2977 HD21 LEU A 189 45.840 41.200 43.500 1.00 0.00 H +ATOM 2978 HD22 LEU A 189 46.130 40.950 45.240 1.00 0.00 H +ATOM 2979 HD23 LEU A 189 45.850 42.510 44.640 1.00 0.00 H +ATOM 2980 C LEU A 189 48.580 38.010 43.230 1.00 0.00 C +ATOM 2981 O LEU A 189 49.670 37.600 43.570 1.00 0.00 O +ATOM 2982 N ASP A 190 47.960 37.600 42.140 1.00 0.00 N +ATOM 2983 H ASP A 190 47.060 38.020 41.960 1.00 0.00 H +ATOM 2984 CA ASP A 190 48.520 36.670 41.100 1.00 0.00 C +ATOM 2985 HA ASP A 190 49.160 35.870 41.440 1.00 0.00 H +ATOM 2986 CB ASP A 190 47.310 36.030 40.280 1.00 0.00 C +ATOM 2987 HB1 ASP A 190 47.410 34.950 40.170 1.00 0.00 H +ATOM 2988 HB2 ASP A 190 46.420 35.950 40.900 1.00 0.00 H +ATOM 2989 CG ASP A 190 47.030 36.720 38.880 1.00 0.00 C +ATOM 2990 OD1 ASP A 190 46.070 37.490 38.730 1.00 0.00 O +ATOM 2991 OD2 ASP A 190 47.640 36.250 37.860 1.00 0.00 O +ATOM 2992 C ASP A 190 49.420 37.520 40.190 1.00 0.00 C +ATOM 2993 O ASP A 190 49.490 38.750 40.380 1.00 0.00 O +ATOM 2994 N THR A 191 50.210 36.840 39.370 1.00 0.00 N +ATOM 2995 H THR A 191 50.060 35.850 39.230 1.00 0.00 H +ATOM 2996 CA THR A 191 51.240 37.420 38.490 1.00 0.00 C +ATOM 2997 HA THR A 191 52.000 37.930 39.060 1.00 0.00 H +ATOM 2998 CB THR A 191 52.030 36.240 37.860 1.00 0.00 C +ATOM 2999 HB THR A 191 52.770 36.750 37.240 1.00 0.00 H +ATOM 3000 OG1 THR A 191 51.320 35.240 37.130 1.00 0.00 O +ATOM 3001 HG1 THR A 191 50.720 35.610 36.510 1.00 0.00 H +ATOM 3002 CG2 THR A 191 52.830 35.470 38.880 1.00 0.00 C +ATOM 3003 HG21 THR A 191 53.570 34.820 38.410 1.00 0.00 H +ATOM 3004 HG22 THR A 191 53.300 36.110 39.620 1.00 0.00 H +ATOM 3005 HG23 THR A 191 52.240 34.690 39.370 1.00 0.00 H +ATOM 3006 C THR A 191 50.750 38.320 37.350 1.00 0.00 C +ATOM 3007 O THR A 191 51.640 39.060 36.910 1.00 0.00 O +ATOM 3008 N GLU A 192 49.470 38.310 37.020 1.00 0.00 N +ATOM 3009 H GLU A 192 48.850 37.570 37.350 1.00 0.00 H +ATOM 3010 CA GLU A 192 48.880 39.270 36.130 1.00 0.00 C +ATOM 3011 HA GLU A 192 49.510 39.460 35.270 1.00 0.00 H +ATOM 3012 CB GLU A 192 47.640 38.750 35.540 1.00 0.00 C +ATOM 3013 HB1 GLU A 192 47.990 37.800 35.120 1.00 0.00 H +ATOM 3014 HB2 GLU A 192 46.870 38.490 36.280 1.00 0.00 H +ATOM 3015 CG GLU A 192 46.930 39.500 34.410 1.00 0.00 C +ATOM 3016 HG1 GLU A 192 46.310 40.290 34.850 1.00 0.00 H +ATOM 3017 HG2 GLU A 192 47.680 40.060 33.830 1.00 0.00 H +ATOM 3018 CD GLU A 192 45.920 38.730 33.550 1.00 0.00 C +ATOM 3019 OE1 GLU A 192 45.650 39.200 32.460 1.00 0.00 O +ATOM 3020 OE2 GLU A 192 45.360 37.700 34.010 1.00 0.00 O +ATOM 3021 C GLU A 192 48.370 40.560 36.850 1.00 0.00 C +ATOM 3022 O GLU A 192 48.670 41.660 36.430 1.00 0.00 O +ATOM 3023 N SER A 193 47.700 40.360 37.970 1.00 0.00 N +ATOM 3024 H SER A 193 47.450 39.410 38.170 1.00 0.00 H +ATOM 3025 CA SER A 193 47.180 41.450 38.860 1.00 0.00 C +ATOM 3026 HA SER A 193 46.610 42.150 38.250 1.00 0.00 H +ATOM 3027 CB SER A 193 46.460 40.660 40.010 1.00 0.00 C +ATOM 3028 HB1 SER A 193 47.050 39.800 40.330 1.00 0.00 H +ATOM 3029 HB2 SER A 193 46.330 41.310 40.880 1.00 0.00 H +ATOM 3030 OG SER A 193 45.340 40.040 39.410 1.00 0.00 O +ATOM 3031 HG SER A 193 45.630 39.350 38.830 1.00 0.00 H +ATOM 3032 C SER A 193 48.340 42.340 39.350 1.00 0.00 C +ATOM 3033 O SER A 193 48.070 43.540 39.490 1.00 0.00 O +ATOM 3034 N GLU A 194 49.460 41.720 39.720 1.00 0.00 N +ATOM 3035 H GLU A 194 49.320 40.720 39.840 1.00 0.00 H +ATOM 3036 CA GLU A 194 50.710 42.240 40.190 1.00 0.00 C +ATOM 3037 HA GLU A 194 50.430 42.640 41.160 1.00 0.00 H +ATOM 3038 CB GLU A 194 51.740 41.080 40.390 1.00 0.00 C +ATOM 3039 HB1 GLU A 194 51.290 40.310 41.020 1.00 0.00 H +ATOM 3040 HB2 GLU A 194 51.870 40.570 39.430 1.00 0.00 H +ATOM 3041 CG GLU A 194 53.080 41.500 41.100 1.00 0.00 C +ATOM 3042 HG1 GLU A 194 53.540 42.290 40.510 1.00 0.00 H +ATOM 3043 HG2 GLU A 194 52.910 41.940 42.090 1.00 0.00 H +ATOM 3044 CD GLU A 194 54.140 40.340 41.310 1.00 0.00 C +ATOM 3045 OE1 GLU A 194 53.890 39.200 40.790 1.00 0.00 O +ATOM 3046 OE2 GLU A 194 55.050 40.450 42.150 1.00 0.00 O +ATOM 3047 C GLU A 194 51.110 43.310 39.170 1.00 0.00 C +ATOM 3048 O GLU A 194 51.370 44.480 39.570 1.00 0.00 O +ATOM 3049 N ALA A 195 51.080 42.950 37.840 1.00 0.00 N +ATOM 3050 H ALA A 195 50.770 42.010 37.650 1.00 0.00 H +ATOM 3051 CA ALA A 195 51.410 43.940 36.770 1.00 0.00 C +ATOM 3052 HA ALA A 195 52.460 44.170 36.970 1.00 0.00 H +ATOM 3053 CB ALA A 195 51.430 43.200 35.430 1.00 0.00 C +ATOM 3054 HB1 ALA A 195 51.630 43.930 34.630 1.00 0.00 H +ATOM 3055 HB2 ALA A 195 52.150 42.390 35.540 1.00 0.00 H +ATOM 3056 HB3 ALA A 195 50.440 42.750 35.320 1.00 0.00 H +ATOM 3057 C ALA A 195 50.620 45.210 36.770 1.00 0.00 C +ATOM 3058 O ALA A 195 51.110 46.340 36.870 1.00 0.00 O +ATOM 3059 N VAL A 196 49.300 45.020 36.590 1.00 0.00 N +ATOM 3060 H VAL A 196 48.940 44.090 36.420 1.00 0.00 H +ATOM 3061 CA VAL A 196 48.360 46.110 36.300 1.00 0.00 C +ATOM 3062 HA VAL A 196 48.910 46.670 35.540 1.00 0.00 H +ATOM 3063 CB VAL A 196 46.970 45.530 35.790 1.00 0.00 C +ATOM 3064 HB VAL A 196 47.180 44.840 34.960 1.00 0.00 H +ATOM 3065 CG1 VAL A 196 46.260 44.600 36.750 1.00 0.00 C +ATOM 3066 HG11 VAL A 196 45.250 44.940 36.980 1.00 0.00 H +ATOM 3067 HG12 VAL A 196 46.100 43.550 36.490 1.00 0.00 H +ATOM 3068 HG13 VAL A 196 46.800 44.610 37.690 1.00 0.00 H +ATOM 3069 CG2 VAL A 196 46.070 46.620 35.270 1.00 0.00 C +ATOM 3070 HG21 VAL A 196 46.570 47.340 34.620 1.00 0.00 H +ATOM 3071 HG22 VAL A 196 45.240 46.130 34.760 1.00 0.00 H +ATOM 3072 HG23 VAL A 196 45.650 47.160 36.110 1.00 0.00 H +ATOM 3073 C VAL A 196 48.180 47.100 37.440 1.00 0.00 C +ATOM 3074 O VAL A 196 47.940 48.250 37.170 1.00 0.00 O +ATOM 3075 N VAL A 197 48.310 46.640 38.690 1.00 0.00 N +ATOM 3076 H VAL A 197 48.360 45.650 38.870 1.00 0.00 H +ATOM 3077 CA VAL A 197 48.320 47.440 39.900 1.00 0.00 C +ATOM 3078 HA VAL A 197 47.590 48.240 39.890 1.00 0.00 H +ATOM 3079 CB VAL A 197 47.900 46.610 41.100 1.00 0.00 C +ATOM 3080 HB VAL A 197 48.400 45.650 41.040 1.00 0.00 H +ATOM 3081 CG1 VAL A 197 48.270 47.200 42.510 1.00 0.00 C +ATOM 3082 HG11 VAL A 197 49.320 47.050 42.740 1.00 0.00 H +ATOM 3083 HG12 VAL A 197 48.080 48.290 42.540 1.00 0.00 H +ATOM 3084 HG13 VAL A 197 47.800 46.690 43.360 1.00 0.00 H +ATOM 3085 CG2 VAL A 197 46.410 46.280 41.110 1.00 0.00 C +ATOM 3086 HG21 VAL A 197 46.060 45.670 40.280 1.00 0.00 H +ATOM 3087 HG22 VAL A 197 46.090 45.710 41.980 1.00 0.00 H +ATOM 3088 HG23 VAL A 197 45.800 47.180 41.060 1.00 0.00 H +ATOM 3089 C VAL A 197 49.770 48.060 40.090 1.00 0.00 C +ATOM 3090 O VAL A 197 49.830 49.180 40.550 1.00 0.00 O +ATOM 3091 N GLN A 198 50.840 47.380 39.680 1.00 0.00 N +ATOM 3092 H GLN A 198 50.700 46.450 39.310 1.00 0.00 H +ATOM 3093 CA GLN A 198 52.220 47.900 39.840 1.00 0.00 C +ATOM 3094 HA GLN A 198 52.290 48.300 40.860 1.00 0.00 H +ATOM 3095 CB GLN A 198 53.360 46.810 39.690 1.00 0.00 C +ATOM 3096 HB1 GLN A 198 53.230 46.090 40.500 1.00 0.00 H +ATOM 3097 HB2 GLN A 198 53.400 46.220 38.780 1.00 0.00 H +ATOM 3098 CG GLN A 198 54.800 47.190 39.810 1.00 0.00 C +ATOM 3099 HG1 GLN A 198 55.460 46.320 39.800 1.00 0.00 H +ATOM 3100 HG2 GLN A 198 55.150 47.850 39.020 1.00 0.00 H +ATOM 3101 CD GLN A 198 55.210 47.770 41.210 1.00 0.00 C +ATOM 3102 OE1 GLN A 198 54.640 47.440 42.230 1.00 0.00 O +ATOM 3103 NE2 GLN A 198 56.060 48.740 41.170 1.00 0.00 N +ATOM 3104 HE21 GLN A 198 56.330 49.090 40.260 1.00 0.00 H +ATOM 3105 HE22 GLN A 198 56.280 49.260 42.010 1.00 0.00 H +ATOM 3106 C GLN A 198 52.490 49.020 38.800 1.00 0.00 C +ATOM 3107 O GLN A 198 53.270 49.950 39.060 1.00 0.00 O +ATOM 3108 N ALA A 199 51.890 48.930 37.600 1.00 0.00 N +ATOM 3109 H ALA A 199 51.270 48.150 37.460 1.00 0.00 H +ATOM 3110 CA ALA A 199 51.940 49.900 36.480 1.00 0.00 C +ATOM 3111 HA ALA A 199 53.000 49.910 36.180 1.00 0.00 H +ATOM 3112 CB ALA A 199 51.050 49.500 35.260 1.00 0.00 C +ATOM 3113 HB1 ALA A 199 51.150 50.290 34.500 1.00 0.00 H +ATOM 3114 HB2 ALA A 199 51.270 48.530 34.810 1.00 0.00 H +ATOM 3115 HB3 ALA A 199 49.990 49.510 35.510 1.00 0.00 H +ATOM 3116 C ALA A 199 51.360 51.270 37.050 1.00 0.00 C +ATOM 3117 O ALA A 199 51.920 52.350 36.750 1.00 0.00 O +ATOM 3118 N ALA A 200 50.260 51.160 37.880 1.00 0.00 N +ATOM 3119 H ALA A 200 49.790 50.300 38.090 1.00 0.00 H +ATOM 3120 CA ALA A 200 49.760 52.360 38.630 1.00 0.00 C +ATOM 3121 HA ALA A 200 49.460 53.140 37.930 1.00 0.00 H +ATOM 3122 CB ALA A 200 48.380 52.000 39.280 1.00 0.00 C +ATOM 3123 HB1 ALA A 200 47.850 52.730 39.860 1.00 0.00 H +ATOM 3124 HB2 ALA A 200 47.660 52.020 38.460 1.00 0.00 H +ATOM 3125 HB3 ALA A 200 48.360 51.090 39.880 1.00 0.00 H +ATOM 3126 C ALA A 200 50.730 52.900 39.710 1.00 0.00 C +ATOM 3127 O ALA A 200 51.010 54.110 39.820 1.00 0.00 O +ATOM 3128 N LEU A 201 51.360 52.020 40.460 1.00 0.00 N +ATOM 3129 H LEU A 201 50.950 51.100 40.450 1.00 0.00 H +ATOM 3130 CA LEU A 201 52.200 52.350 41.610 1.00 0.00 C +ATOM 3131 HA LEU A 201 51.820 53.200 42.150 1.00 0.00 H +ATOM 3132 CB LEU A 201 52.340 51.140 42.540 1.00 0.00 C +ATOM 3133 HB1 LEU A 201 52.700 50.260 42.000 1.00 0.00 H +ATOM 3134 HB2 LEU A 201 53.110 51.290 43.300 1.00 0.00 H +ATOM 3135 CG LEU A 201 51.070 50.740 43.260 1.00 0.00 C +ATOM 3136 HG LEU A 201 50.300 50.720 42.500 1.00 0.00 H +ATOM 3137 CD1 LEU A 201 51.070 49.380 43.890 1.00 0.00 C +ATOM 3138 HD11 LEU A 201 50.100 48.870 43.870 1.00 0.00 H +ATOM 3139 HD12 LEU A 201 51.660 48.680 43.310 1.00 0.00 H +ATOM 3140 HD13 LEU A 201 51.520 49.380 44.880 1.00 0.00 H +ATOM 3141 CD2 LEU A 201 50.510 51.770 44.280 1.00 0.00 C +ATOM 3142 HD21 LEU A 201 50.350 52.710 43.760 1.00 0.00 H +ATOM 3143 HD22 LEU A 201 49.550 51.520 44.740 1.00 0.00 H +ATOM 3144 HD23 LEU A 201 51.240 51.950 45.070 1.00 0.00 H +ATOM 3145 C LEU A 201 53.630 52.940 41.300 1.00 0.00 C +ATOM 3146 O LEU A 201 54.220 53.630 42.130 1.00 0.00 O +ATOM 3147 N ASP A 202 54.130 52.710 40.060 1.00 0.00 N +ATOM 3148 H ASP A 202 53.520 52.340 39.350 1.00 0.00 H +ATOM 3149 CA ASP A 202 55.370 53.230 39.590 1.00 0.00 C +ATOM 3150 HA ASP A 202 56.150 53.250 40.340 1.00 0.00 H +ATOM 3151 CB ASP A 202 55.870 52.320 38.530 1.00 0.00 C +ATOM 3152 HB1 ASP A 202 56.030 51.370 39.030 1.00 0.00 H +ATOM 3153 HB2 ASP A 202 55.050 52.200 37.820 1.00 0.00 H +ATOM 3154 CG ASP A 202 57.150 52.790 37.840 1.00 0.00 C +ATOM 3155 OD1 ASP A 202 58.060 53.440 38.410 1.00 0.00 O +ATOM 3156 OD2 ASP A 202 57.240 52.360 36.720 1.00 0.00 O +ATOM 3157 C ASP A 202 55.180 54.680 39.050 1.00 0.00 C +ATOM 3158 O ASP A 202 55.950 55.570 39.310 1.00 0.00 O +ATOM 3159 N LYS A 203 54.010 54.880 38.420 1.00 0.00 N +ATOM 3160 H LYS A 203 53.330 54.150 38.240 1.00 0.00 H +ATOM 3161 CA LYS A 203 53.460 56.170 37.950 1.00 0.00 C +ATOM 3162 HA LYS A 203 54.160 56.700 37.310 1.00 0.00 H +ATOM 3163 CB LYS A 203 52.190 55.980 37.120 1.00 0.00 C +ATOM 3164 HB1 LYS A 203 51.540 55.260 37.610 1.00 0.00 H +ATOM 3165 HB2 LYS A 203 51.680 56.950 37.230 1.00 0.00 H +ATOM 3166 CG LYS A 203 52.460 55.560 35.750 1.00 0.00 C +ATOM 3167 HG1 LYS A 203 52.870 56.420 35.210 1.00 0.00 H +ATOM 3168 HG2 LYS A 203 53.070 54.660 35.700 1.00 0.00 H +ATOM 3169 CD LYS A 203 51.140 55.180 35.060 1.00 0.00 C +ATOM 3170 HD1 LYS A 203 50.650 54.340 35.540 1.00 0.00 H +ATOM 3171 HD2 LYS A 203 50.440 56.010 35.180 1.00 0.00 H +ATOM 3172 CE LYS A 203 51.380 54.870 33.610 1.00 0.00 C +ATOM 3173 HE1 LYS A 203 51.900 55.660 33.080 1.00 0.00 H +ATOM 3174 HE2 LYS A 203 51.950 53.940 33.500 1.00 0.00 H +ATOM 3175 NZ LYS A 203 50.210 54.640 32.880 1.00 0.00 N +ATOM 3176 HZ1 LYS A 203 49.640 53.900 33.280 1.00 0.00 H +ATOM 3177 HZ2 LYS A 203 49.670 55.490 32.830 1.00 0.00 H +ATOM 3178 HZ3 LYS A 203 50.480 54.520 31.920 1.00 0.00 H +ATOM 3179 C LYS A 203 53.300 57.080 39.190 1.00 0.00 C +ATOM 3180 O LYS A 203 53.430 58.280 38.980 1.00 0.00 O +ATOM 3181 N ALA A 204 53.040 56.470 40.390 1.00 0.00 N +ATOM 3182 H ALA A 204 53.090 55.460 40.390 1.00 0.00 H +ATOM 3183 CA ALA A 204 52.840 57.240 41.600 1.00 0.00 C +ATOM 3184 HA ALA A 204 52.210 58.120 41.450 1.00 0.00 H +ATOM 3185 CB ALA A 204 52.100 56.350 42.640 1.00 0.00 C +ATOM 3186 HB1 ALA A 204 51.270 55.820 42.180 1.00 0.00 H +ATOM 3187 HB2 ALA A 204 52.780 55.710 43.210 1.00 0.00 H +ATOM 3188 HB3 ALA A 204 51.680 56.950 43.440 1.00 0.00 H +ATOM 3189 C ALA A 204 54.100 57.890 42.300 1.00 0.00 C +ATOM 3190 O ALA A 204 53.910 58.760 43.140 1.00 0.00 O +ATOM 3191 N ARG A 205 55.350 57.450 41.970 1.00 0.00 N +ATOM 3192 H ARG A 205 55.420 56.870 41.150 1.00 0.00 H +ATOM 3193 CA ARG A 205 56.620 57.760 42.640 1.00 0.00 C +ATOM 3194 HA ARG A 205 56.340 57.870 43.690 1.00 0.00 H +ATOM 3195 CB ARG A 205 57.640 56.790 42.070 1.00 0.00 C +ATOM 3196 HB1 ARG A 205 57.780 56.980 41.000 1.00 0.00 H +ATOM 3197 HB2 ARG A 205 58.600 57.030 42.500 1.00 0.00 H +ATOM 3198 CG ARG A 205 57.340 55.310 42.370 1.00 0.00 C +ATOM 3199 HG1 ARG A 205 57.320 55.190 43.450 1.00 0.00 H +ATOM 3200 HG2 ARG A 205 56.380 55.000 41.950 1.00 0.00 H +ATOM 3201 CD ARG A 205 58.430 54.290 41.910 1.00 0.00 C +ATOM 3202 HD1 ARG A 205 59.230 54.100 42.620 1.00 0.00 H +ATOM 3203 HD2 ARG A 205 58.060 53.270 41.830 1.00 0.00 H +ATOM 3204 NE ARG A 205 58.950 54.600 40.510 1.00 0.00 N +ATOM 3205 HE ARG A 205 58.410 54.270 39.730 1.00 0.00 H +ATOM 3206 CZ ARG A 205 60.130 55.060 40.160 1.00 0.00 C +ATOM 3207 NH1 ARG A 205 60.900 55.310 41.220 1.00 0.00 N +ATOM 3208 HH11 ARG A 205 60.750 55.090 42.180 1.00 0.00 H +ATOM 3209 HH12 ARG A 205 61.810 55.760 41.170 1.00 0.00 H +ATOM 3210 NH2 ARG A 205 60.630 55.200 38.950 1.00 0.00 N +ATOM 3211 HH21 ARG A 205 60.110 55.100 38.090 1.00 0.00 H +ATOM 3212 HH22 ARG A 205 61.570 55.540 38.790 1.00 0.00 H +ATOM 3213 C ARG A 205 57.130 59.200 42.300 1.00 0.00 C +ATOM 3214 O ARG A 205 57.960 59.730 43.090 1.00 0.00 O +ATOM 3215 N GLU A 206 56.630 59.840 41.190 1.00 0.00 N +ATOM 3216 H GLU A 206 56.070 59.310 40.540 1.00 0.00 H +ATOM 3217 CA GLU A 206 57.040 61.210 40.770 1.00 0.00 C +ATOM 3218 HA GLU A 206 58.100 61.360 40.990 1.00 0.00 H +ATOM 3219 CB GLU A 206 56.630 61.330 39.270 1.00 0.00 C +ATOM 3220 HB1 GLU A 206 57.150 60.580 38.680 1.00 0.00 H +ATOM 3221 HB2 GLU A 206 55.580 61.150 39.060 1.00 0.00 H +ATOM 3222 CG GLU A 206 56.930 62.630 38.540 1.00 0.00 C +ATOM 3223 HG1 GLU A 206 56.670 62.600 37.480 1.00 0.00 H +ATOM 3224 HG2 GLU A 206 56.300 63.400 38.970 1.00 0.00 H +ATOM 3225 CD GLU A 206 58.400 63.060 38.570 1.00 0.00 C +ATOM 3226 OE1 GLU A 206 58.720 64.140 39.160 1.00 0.00 O +ATOM 3227 OE2 GLU A 206 59.200 62.150 38.290 1.00 0.00 O +ATOM 3228 C GLU A 206 56.270 62.160 41.700 1.00 0.00 C +ATOM 3229 O GLU A 206 55.120 62.520 41.310 1.00 0.00 O +ATOM 3230 N GLY A 207 56.860 62.540 42.850 1.00 0.00 N +ATOM 3231 H GLY A 207 57.780 62.160 43.020 1.00 0.00 H +ATOM 3232 CA GLY A 207 56.290 63.530 43.710 1.00 0.00 C +ATOM 3233 HA1 GLY A 207 57.000 64.280 44.040 1.00 0.00 H +ATOM 3234 HA2 GLY A 207 55.520 64.090 43.190 1.00 0.00 H +ATOM 3235 C GLY A 207 55.720 62.910 45.030 1.00 0.00 C +ATOM 3236 O GLY A 207 55.170 63.680 45.860 1.00 0.00 O +ATOM 3237 N ARG A 208 55.850 61.570 45.260 1.00 0.00 N +ATOM 3238 H ARG A 208 56.330 61.110 44.490 1.00 0.00 H +ATOM 3239 CA ARG A 208 55.550 60.790 46.440 1.00 0.00 C +ATOM 3240 HA ARG A 208 55.170 61.480 47.190 1.00 0.00 H +ATOM 3241 CB ARG A 208 54.420 59.760 46.180 1.00 0.00 C +ATOM 3242 HB1 ARG A 208 54.870 59.140 45.410 1.00 0.00 H +ATOM 3243 HB2 ARG A 208 54.240 59.060 47.000 1.00 0.00 H +ATOM 3244 CG ARG A 208 53.110 60.550 45.890 1.00 0.00 C +ATOM 3245 HG1 ARG A 208 52.990 61.280 46.690 1.00 0.00 H +ATOM 3246 HG2 ARG A 208 53.190 61.180 45.010 1.00 0.00 H +ATOM 3247 CD ARG A 208 51.950 59.530 45.600 1.00 0.00 C +ATOM 3248 HD1 ARG A 208 52.310 58.770 44.910 1.00 0.00 H +ATOM 3249 HD2 ARG A 208 51.550 59.090 46.510 1.00 0.00 H +ATOM 3250 NE ARG A 208 50.910 60.350 44.910 1.00 0.00 N +ATOM 3251 HE ARG A 208 50.020 60.390 45.400 1.00 0.00 H +ATOM 3252 CZ ARG A 208 50.840 60.880 43.660 1.00 0.00 C +ATOM 3253 NH1 ARG A 208 51.830 60.820 42.770 1.00 0.00 N +ATOM 3254 HH11 ARG A 208 52.580 60.170 42.900 1.00 0.00 H +ATOM 3255 HH12 ARG A 208 51.730 61.080 41.790 1.00 0.00 H +ATOM 3256 NH2 ARG A 208 49.630 61.340 43.200 1.00 0.00 N +ATOM 3257 HH21 ARG A 208 48.890 61.540 43.860 1.00 0.00 H +ATOM 3258 HH22 ARG A 208 49.610 61.710 42.260 1.00 0.00 H +ATOM 3259 C ARG A 208 56.750 60.070 47.010 1.00 0.00 C +ATOM 3260 O ARG A 208 57.550 59.350 46.340 1.00 0.00 O +ATOM 3261 N THR A 209 56.830 60.020 48.380 1.00 0.00 N +ATOM 3262 H THR A 209 56.190 60.450 49.020 1.00 0.00 H +ATOM 3263 CA THR A 209 57.760 59.040 49.010 1.00 0.00 C +ATOM 3264 HA THR A 209 58.730 59.090 48.520 1.00 0.00 H +ATOM 3265 CB THR A 209 58.020 59.450 50.470 1.00 0.00 C +ATOM 3266 HB THR A 209 57.060 59.550 50.980 1.00 0.00 H +ATOM 3267 OG1 THR A 209 58.580 60.770 50.290 1.00 0.00 O +ATOM 3268 HG1 THR A 209 57.930 61.370 49.950 1.00 0.00 H +ATOM 3269 CG2 THR A 209 59.140 58.670 51.140 1.00 0.00 C +ATOM 3270 HG21 THR A 209 58.760 57.660 51.050 1.00 0.00 H +ATOM 3271 HG22 THR A 209 60.080 58.630 50.600 1.00 0.00 H +ATOM 3272 HG23 THR A 209 59.360 58.910 52.180 1.00 0.00 H +ATOM 3273 C THR A 209 56.960 57.710 48.920 1.00 0.00 C +ATOM 3274 O THR A 209 55.960 57.610 49.630 1.00 0.00 O +ATOM 3275 N THR A 210 57.460 56.730 48.150 1.00 0.00 N +ATOM 3276 H THR A 210 58.310 56.860 47.610 1.00 0.00 H +ATOM 3277 CA THR A 210 56.790 55.500 47.960 1.00 0.00 C +ATOM 3278 HA THR A 210 55.800 55.420 48.380 1.00 0.00 H +ATOM 3279 CB THR A 210 56.570 55.400 46.420 1.00 0.00 C +ATOM 3280 HB THR A 210 57.570 55.270 46.010 1.00 0.00 H +ATOM 3281 OG1 THR A 210 55.950 56.620 45.940 1.00 0.00 O +ATOM 3282 HG1 THR A 210 56.410 57.330 46.360 1.00 0.00 H +ATOM 3283 CG2 THR A 210 55.720 54.210 46.000 1.00 0.00 C +ATOM 3284 HG21 THR A 210 56.040 53.230 46.350 1.00 0.00 H +ATOM 3285 HG22 THR A 210 54.670 54.440 46.250 1.00 0.00 H +ATOM 3286 HG23 THR A 210 55.690 54.180 44.910 1.00 0.00 H +ATOM 3287 C THR A 210 57.600 54.400 48.550 1.00 0.00 C +ATOM 3288 O THR A 210 58.640 54.040 48.050 1.00 0.00 O +ATOM 3289 N ILE A 211 57.060 53.830 49.630 1.00 0.00 N +ATOM 3290 H ILE A 211 56.150 54.140 49.950 1.00 0.00 H +ATOM 3291 CA ILE A 211 57.810 52.890 50.460 1.00 0.00 C +ATOM 3292 HA ILE A 211 58.840 53.010 50.100 1.00 0.00 H +ATOM 3293 CB ILE A 211 57.710 53.350 52.010 1.00 0.00 C +ATOM 3294 HB ILE A 211 56.630 53.350 52.180 1.00 0.00 H +ATOM 3295 CG1 ILE A 211 58.110 54.870 52.130 1.00 0.00 C +ATOM 3296 HG11 ILE A 211 59.020 55.080 51.570 1.00 0.00 H +ATOM 3297 HG12 ILE A 211 57.380 55.500 51.600 1.00 0.00 H +ATOM 3298 CG2 ILE A 211 58.550 52.510 52.950 1.00 0.00 C +ATOM 3299 HG21 ILE A 211 58.440 52.750 54.010 1.00 0.00 H +ATOM 3300 HG22 ILE A 211 58.330 51.440 52.930 1.00 0.00 H +ATOM 3301 HG23 ILE A 211 59.620 52.560 52.830 1.00 0.00 H +ATOM 3302 CD ILE A 211 58.290 55.370 53.600 1.00 0.00 C +ATOM 3303 HD1 ILE A 211 57.470 55.030 54.240 1.00 0.00 H +ATOM 3304 HD2 ILE A 211 59.220 55.030 54.070 1.00 0.00 H +ATOM 3305 HD3 ILE A 211 58.400 56.440 53.620 1.00 0.00 H +ATOM 3306 C ILE A 211 57.330 51.450 50.320 1.00 0.00 C +ATOM 3307 O ILE A 211 56.150 51.170 50.610 1.00 0.00 O +ATOM 3308 N VAL A 212 58.210 50.570 50.020 1.00 0.00 N +ATOM 3309 H VAL A 212 59.090 50.880 49.620 1.00 0.00 H +ATOM 3310 CA VAL A 212 57.950 49.200 49.550 1.00 0.00 C +ATOM 3311 HA VAL A 212 56.910 48.940 49.730 1.00 0.00 H +ATOM 3312 CB VAL A 212 58.300 49.170 47.980 1.00 0.00 C +ATOM 3313 HB VAL A 212 57.720 48.270 47.780 1.00 0.00 H +ATOM 3314 CG1 VAL A 212 57.750 50.230 46.980 1.00 0.00 C +ATOM 3315 HG11 VAL A 212 56.680 50.250 47.170 1.00 0.00 H +ATOM 3316 HG12 VAL A 212 58.230 51.170 47.240 1.00 0.00 H +ATOM 3317 HG13 VAL A 212 57.930 50.090 45.920 1.00 0.00 H +ATOM 3318 CG2 VAL A 212 59.780 48.880 47.560 1.00 0.00 C +ATOM 3319 HG21 VAL A 212 59.970 48.680 46.510 1.00 0.00 H +ATOM 3320 HG22 VAL A 212 60.380 49.760 47.760 1.00 0.00 H +ATOM 3321 HG23 VAL A 212 60.180 48.080 48.190 1.00 0.00 H +ATOM 3322 C VAL A 212 58.760 48.240 50.510 1.00 0.00 C +ATOM 3323 O VAL A 212 59.980 48.340 50.700 1.00 0.00 O +ATOM 3324 N ILE A 213 57.980 47.430 51.150 1.00 0.00 N +ATOM 3325 H ILE A 213 56.980 47.480 51.030 1.00 0.00 H +ATOM 3326 CA ILE A 213 58.520 46.270 51.820 1.00 0.00 C +ATOM 3327 HA ILE A 213 59.390 46.540 52.410 1.00 0.00 H +ATOM 3328 CB ILE A 213 57.510 45.660 52.900 1.00 0.00 C +ATOM 3329 HB ILE A 213 56.490 45.640 52.520 1.00 0.00 H +ATOM 3330 CG1 ILE A 213 57.360 46.660 54.060 1.00 0.00 C +ATOM 3331 HG11 ILE A 213 58.340 46.880 54.490 1.00 0.00 H +ATOM 3332 HG12 ILE A 213 56.980 47.630 53.730 1.00 0.00 H +ATOM 3333 CG2 ILE A 213 57.890 44.200 53.350 1.00 0.00 C +ATOM 3334 HG21 ILE A 213 58.680 43.980 54.060 1.00 0.00 H +ATOM 3335 HG22 ILE A 213 57.110 43.610 53.830 1.00 0.00 H +ATOM 3336 HG23 ILE A 213 57.940 43.600 52.440 1.00 0.00 H +ATOM 3337 CD ILE A 213 56.380 46.250 55.210 1.00 0.00 C +ATOM 3338 HD1 ILE A 213 56.110 47.020 55.930 1.00 0.00 H +ATOM 3339 HD2 ILE A 213 55.490 45.740 54.830 1.00 0.00 H +ATOM 3340 HD3 ILE A 213 56.870 45.450 55.760 1.00 0.00 H +ATOM 3341 C ILE A 213 58.900 45.200 50.760 1.00 0.00 C +ATOM 3342 O ILE A 213 58.020 44.710 50.000 1.00 0.00 O +ATOM 3343 N ALA A 214 60.200 44.810 50.690 1.00 0.00 N +ATOM 3344 H ALA A 214 60.860 45.140 51.390 1.00 0.00 H +ATOM 3345 CA ALA A 214 60.760 43.980 49.650 1.00 0.00 C +ATOM 3346 HA ALA A 214 60.510 44.420 48.690 1.00 0.00 H +ATOM 3347 CB ALA A 214 62.260 44.060 49.700 1.00 0.00 C +ATOM 3348 HB1 ALA A 214 62.810 43.450 48.990 1.00 0.00 H +ATOM 3349 HB2 ALA A 214 62.600 45.080 49.530 1.00 0.00 H +ATOM 3350 HB3 ALA A 214 62.570 43.710 50.700 1.00 0.00 H +ATOM 3351 C ALA A 214 60.190 42.540 49.740 1.00 0.00 C +ATOM 3352 O ALA A 214 60.520 41.770 50.650 1.00 0.00 O +ATOM 3353 N HIS A 215 59.260 42.150 48.840 1.00 0.00 N +ATOM 3354 H HIS A 215 58.920 42.940 48.290 1.00 0.00 H +ATOM 3355 CA HIS A 215 58.870 40.710 48.590 1.00 0.00 C +ATOM 3356 HA HIS A 215 59.060 40.090 49.460 1.00 0.00 H +ATOM 3357 CB HIS A 215 57.370 40.680 48.320 1.00 0.00 C +ATOM 3358 HB1 HIS A 215 56.790 41.100 49.150 1.00 0.00 H +ATOM 3359 HB2 HIS A 215 57.150 41.400 47.510 1.00 0.00 H +ATOM 3360 CG HIS A 215 56.730 39.320 48.120 1.00 0.00 C +ATOM 3361 ND1 HIS A 215 56.940 38.230 48.950 1.00 0.00 N +ATOM 3362 CD2 HIS A 215 55.850 38.950 47.140 1.00 0.00 C +ATOM 3363 HD2 HIS A 215 55.470 39.590 46.360 1.00 0.00 H +ATOM 3364 CE1 HIS A 215 56.150 37.250 48.570 1.00 0.00 C +ATOM 3365 HE1 HIS A 215 56.010 36.310 49.080 1.00 0.00 H +ATOM 3366 NE2 HIS A 215 55.390 37.690 47.550 1.00 0.00 N +ATOM 3367 HE2 HIS A 215 54.610 37.160 47.180 1.00 0.00 H +ATOM 3368 C HIS A 215 59.520 40.210 47.240 1.00 0.00 C +ATOM 3369 O HIS A 215 59.770 38.980 47.040 1.00 0.00 O +ATOM 3370 N ARG A 216 59.710 41.090 46.330 1.00 0.00 N +ATOM 3371 H ARG A 216 59.380 42.040 46.400 1.00 0.00 H +ATOM 3372 CA ARG A 216 60.370 40.840 45.000 1.00 0.00 C +ATOM 3373 HA ARG A 216 60.640 39.810 44.730 1.00 0.00 H +ATOM 3374 CB ARG A 216 59.440 41.460 43.890 1.00 0.00 C +ATOM 3375 HB1 ARG A 216 59.310 42.500 44.170 1.00 0.00 H +ATOM 3376 HB2 ARG A 216 60.050 41.680 43.020 1.00 0.00 H +ATOM 3377 CG ARG A 216 58.110 40.690 43.660 1.00 0.00 C +ATOM 3378 HG1 ARG A 216 57.640 40.550 44.640 1.00 0.00 H +ATOM 3379 HG2 ARG A 216 57.470 41.320 43.040 1.00 0.00 H +ATOM 3380 CD ARG A 216 58.280 39.340 42.970 1.00 0.00 C +ATOM 3381 HD1 ARG A 216 59.100 39.260 42.250 1.00 0.00 H +ATOM 3382 HD2 ARG A 216 58.500 38.770 43.870 1.00 0.00 H +ATOM 3383 NE ARG A 216 56.980 38.860 42.450 1.00 0.00 N +ATOM 3384 HE ARG A 216 56.340 39.590 42.230 1.00 0.00 H +ATOM 3385 CZ ARG A 216 56.730 37.510 42.170 1.00 0.00 C +ATOM 3386 NH1 ARG A 216 57.690 36.630 42.390 1.00 0.00 N +ATOM 3387 HH11 ARG A 216 58.670 36.870 42.500 1.00 0.00 H +ATOM 3388 HH12 ARG A 216 57.440 35.660 42.310 1.00 0.00 H +ATOM 3389 NH2 ARG A 216 55.500 37.210 41.770 1.00 0.00 N +ATOM 3390 HH21 ARG A 216 54.970 37.930 41.290 1.00 0.00 H +ATOM 3391 HH22 ARG A 216 55.210 36.250 41.730 1.00 0.00 H +ATOM 3392 C ARG A 216 61.620 41.720 45.020 1.00 0.00 C +ATOM 3393 O ARG A 216 61.600 42.710 45.710 1.00 0.00 O +ATOM 3394 N LEU A 217 62.570 41.350 44.210 1.00 0.00 N +ATOM 3395 H LEU A 217 62.340 40.530 43.650 1.00 0.00 H +ATOM 3396 CA LEU A 217 63.820 42.090 43.990 1.00 0.00 C +ATOM 3397 HA LEU A 217 64.120 42.590 44.920 1.00 0.00 H +ATOM 3398 CB LEU A 217 64.940 41.100 43.700 1.00 0.00 C +ATOM 3399 HB1 LEU A 217 64.730 40.610 42.750 1.00 0.00 H +ATOM 3400 HB2 LEU A 217 65.860 41.650 43.570 1.00 0.00 H +ATOM 3401 CG LEU A 217 65.060 40.000 44.790 1.00 0.00 C +ATOM 3402 HG LEU A 217 64.100 39.530 44.980 1.00 0.00 H +ATOM 3403 CD1 LEU A 217 66.060 38.890 44.370 1.00 0.00 C +ATOM 3404 HD11 LEU A 217 65.670 38.490 43.450 1.00 0.00 H +ATOM 3405 HD12 LEU A 217 67.100 39.190 44.260 1.00 0.00 H +ATOM 3406 HD13 LEU A 217 66.050 38.070 45.090 1.00 0.00 H +ATOM 3407 CD2 LEU A 217 65.360 40.580 46.180 1.00 0.00 C +ATOM 3408 HD21 LEU A 217 64.630 41.280 46.570 1.00 0.00 H +ATOM 3409 HD22 LEU A 217 65.160 39.780 46.890 1.00 0.00 H +ATOM 3410 HD23 LEU A 217 66.420 40.820 46.260 1.00 0.00 H +ATOM 3411 C LEU A 217 63.720 43.180 42.840 1.00 0.00 C +ATOM 3412 O LEU A 217 64.530 44.050 42.730 1.00 0.00 O +ATOM 3413 N SER A 218 62.630 43.130 41.980 1.00 0.00 N +ATOM 3414 H SER A 218 61.890 42.450 42.060 1.00 0.00 H +ATOM 3415 CA SER A 218 62.380 43.980 40.810 1.00 0.00 C +ATOM 3416 HA SER A 218 63.340 43.920 40.300 1.00 0.00 H +ATOM 3417 CB SER A 218 61.260 43.270 40.000 1.00 0.00 C +ATOM 3418 HB1 SER A 218 61.040 43.750 39.040 1.00 0.00 H +ATOM 3419 HB2 SER A 218 61.510 42.250 39.700 1.00 0.00 H +ATOM 3420 OG SER A 218 60.080 43.140 40.760 1.00 0.00 O +ATOM 3421 HG SER A 218 59.330 42.860 40.240 1.00 0.00 H +ATOM 3422 C SER A 218 62.030 45.410 41.110 1.00 0.00 C +ATOM 3423 O SER A 218 62.640 46.320 40.560 1.00 0.00 O +ATOM 3424 N THR A 219 61.130 45.670 42.110 1.00 0.00 N +ATOM 3425 H THR A 219 60.540 44.890 42.350 1.00 0.00 H +ATOM 3426 CA THR A 219 60.740 46.910 42.570 1.00 0.00 C +ATOM 3427 HA THR A 219 60.500 47.610 41.780 1.00 0.00 H +ATOM 3428 CB THR A 219 59.420 46.660 43.370 1.00 0.00 C +ATOM 3429 HB THR A 219 58.970 47.590 43.720 1.00 0.00 H +ATOM 3430 OG1 THR A 219 59.520 45.920 44.570 1.00 0.00 O +ATOM 3431 HG1 THR A 219 58.900 46.250 45.190 1.00 0.00 H +ATOM 3432 CG2 THR A 219 58.310 46.000 42.610 1.00 0.00 C +ATOM 3433 HG21 THR A 219 57.330 46.240 43.010 1.00 0.00 H +ATOM 3434 HG22 THR A 219 58.370 46.460 41.620 1.00 0.00 H +ATOM 3435 HG23 THR A 219 58.330 44.900 42.600 1.00 0.00 H +ATOM 3436 C THR A 219 61.850 47.620 43.450 1.00 0.00 C +ATOM 3437 O THR A 219 61.970 48.830 43.460 1.00 0.00 O +ATOM 3438 N VAL A 220 62.650 46.780 44.130 1.00 0.00 N +ATOM 3439 H VAL A 220 62.370 45.810 43.980 1.00 0.00 H +ATOM 3440 CA VAL A 220 63.750 47.120 45.050 1.00 0.00 C +ATOM 3441 HA VAL A 220 63.370 47.890 45.710 1.00 0.00 H +ATOM 3442 CB VAL A 220 64.170 45.790 45.830 1.00 0.00 C +ATOM 3443 HB VAL A 220 64.460 45.050 45.090 1.00 0.00 H +ATOM 3444 CG1 VAL A 220 65.430 45.880 46.610 1.00 0.00 C +ATOM 3445 HG11 VAL A 220 65.630 44.910 47.080 1.00 0.00 H +ATOM 3446 HG12 VAL A 220 66.320 46.110 46.020 1.00 0.00 H +ATOM 3447 HG13 VAL A 220 65.480 46.650 47.370 1.00 0.00 H +ATOM 3448 CG2 VAL A 220 63.020 45.360 46.760 1.00 0.00 C +ATOM 3449 HG21 VAL A 220 63.260 44.360 47.140 1.00 0.00 H +ATOM 3450 HG22 VAL A 220 62.790 46.020 47.600 1.00 0.00 H +ATOM 3451 HG23 VAL A 220 62.080 45.400 46.220 1.00 0.00 H +ATOM 3452 C VAL A 220 64.870 47.850 44.270 1.00 0.00 C +ATOM 3453 O VAL A 220 65.260 48.960 44.650 1.00 0.00 O +ATOM 3454 N ARG A 221 65.480 47.200 43.280 1.00 0.00 N +ATOM 3455 H ARG A 221 65.170 46.260 43.050 1.00 0.00 H +ATOM 3456 CA ARG A 221 66.740 47.740 42.620 1.00 0.00 C +ATOM 3457 HA ARG A 221 67.300 47.960 43.530 1.00 0.00 H +ATOM 3458 CB ARG A 221 67.460 46.700 41.750 1.00 0.00 C +ATOM 3459 HB1 ARG A 221 68.330 47.190 41.330 1.00 0.00 H +ATOM 3460 HB2 ARG A 221 67.730 45.900 42.440 1.00 0.00 H +ATOM 3461 CG ARG A 221 66.720 46.100 40.560 1.00 0.00 C +ATOM 3462 HG1 ARG A 221 65.810 45.630 40.930 1.00 0.00 H +ATOM 3463 HG2 ARG A 221 66.380 46.910 39.890 1.00 0.00 H +ATOM 3464 CD ARG A 221 67.340 44.910 39.770 1.00 0.00 C +ATOM 3465 HD1 ARG A 221 67.750 44.230 40.510 1.00 0.00 H +ATOM 3466 HD2 ARG A 221 66.580 44.310 39.270 1.00 0.00 H +ATOM 3467 NE ARG A 221 68.340 45.380 38.790 1.00 0.00 N +ATOM 3468 HE ARG A 221 69.280 45.110 39.060 1.00 0.00 H +ATOM 3469 CZ ARG A 221 68.280 46.050 37.650 1.00 0.00 C +ATOM 3470 NH1 ARG A 221 67.090 46.350 37.060 1.00 0.00 N +ATOM 3471 HH11 ARG A 221 66.200 46.030 37.430 1.00 0.00 H +ATOM 3472 HH12 ARG A 221 66.970 46.860 36.200 1.00 0.00 H +ATOM 3473 NH2 ARG A 221 69.400 46.460 37.040 1.00 0.00 N +ATOM 3474 HH21 ARG A 221 70.330 46.370 37.440 1.00 0.00 H +ATOM 3475 HH22 ARG A 221 69.310 47.000 36.200 1.00 0.00 H +ATOM 3476 C ARG A 221 66.450 49.050 41.890 1.00 0.00 C +ATOM 3477 O ARG A 221 67.340 49.830 41.550 1.00 0.00 O +ATOM 3478 N ASN A 222 65.130 49.210 41.520 1.00 0.00 N +ATOM 3479 H ASN A 222 64.530 48.430 41.730 1.00 0.00 H +ATOM 3480 CA ASN A 222 64.510 50.360 40.900 1.00 0.00 C +ATOM 3481 HA ASN A 222 65.210 50.700 40.140 1.00 0.00 H +ATOM 3482 CB ASN A 222 63.210 49.810 40.140 1.00 0.00 C +ATOM 3483 HB1 ASN A 222 62.740 49.020 40.720 1.00 0.00 H +ATOM 3484 HB2 ASN A 222 62.470 50.610 40.170 1.00 0.00 H +ATOM 3485 CG ASN A 222 63.500 49.340 38.730 1.00 0.00 C +ATOM 3486 OD1 ASN A 222 64.020 50.090 37.890 1.00 0.00 O +ATOM 3487 ND2 ASN A 222 63.220 48.060 38.460 1.00 0.00 N +ATOM 3488 HD21 ASN A 222 62.880 47.440 39.190 1.00 0.00 H +ATOM 3489 HD22 ASN A 222 63.600 47.690 37.590 1.00 0.00 H +ATOM 3490 C ASN A 222 64.130 51.520 41.850 1.00 0.00 C +ATOM 3491 O ASN A 222 63.710 52.580 41.330 1.00 0.00 O +ATOM 3492 N ALA A 223 64.390 51.300 43.160 1.00 0.00 N +ATOM 3493 H ALA A 223 64.590 50.340 43.400 1.00 0.00 H +ATOM 3494 CA ALA A 223 64.210 52.290 44.190 1.00 0.00 C +ATOM 3495 HA ALA A 223 63.320 52.890 44.020 1.00 0.00 H +ATOM 3496 CB ALA A 223 64.040 51.520 45.480 1.00 0.00 C +ATOM 3497 HB1 ALA A 223 63.180 50.850 45.470 1.00 0.00 H +ATOM 3498 HB2 ALA A 223 64.940 51.000 45.800 1.00 0.00 H +ATOM 3499 HB3 ALA A 223 63.750 52.250 46.240 1.00 0.00 H +ATOM 3500 C ALA A 223 65.460 53.310 44.250 1.00 0.00 C +ATOM 3501 O ALA A 223 66.530 52.890 43.860 1.00 0.00 O +ATOM 3502 N ASP A 224 65.200 54.480 44.760 1.00 0.00 N +ATOM 3503 H ASP A 224 64.330 54.650 45.240 1.00 0.00 H +ATOM 3504 CA ASP A 224 66.220 55.450 45.030 1.00 0.00 C +ATOM 3505 HA ASP A 224 66.800 55.560 44.120 1.00 0.00 H +ATOM 3506 CB ASP A 224 65.610 56.870 45.440 1.00 0.00 C +ATOM 3507 HB1 ASP A 224 64.980 56.760 46.330 1.00 0.00 H +ATOM 3508 HB2 ASP A 224 66.380 57.610 45.610 1.00 0.00 H +ATOM 3509 CG ASP A 224 64.750 57.500 44.310 1.00 0.00 C +ATOM 3510 OD1 ASP A 224 63.570 57.490 44.500 1.00 0.00 O +ATOM 3511 OD2 ASP A 224 65.160 57.950 43.240 1.00 0.00 O +ATOM 3512 C ASP A 224 67.190 55.150 46.190 1.00 0.00 C +ATOM 3513 O ASP A 224 68.330 55.530 46.100 1.00 0.00 O +ATOM 3514 N VAL A 225 66.730 54.470 47.260 1.00 0.00 N +ATOM 3515 H VAL A 225 65.820 54.030 47.220 1.00 0.00 H +ATOM 3516 CA VAL A 225 67.410 54.160 48.490 1.00 0.00 C +ATOM 3517 HA VAL A 225 68.470 54.060 48.270 1.00 0.00 H +ATOM 3518 CB VAL A 225 67.210 55.380 49.430 1.00 0.00 C +ATOM 3519 HB VAL A 225 67.430 56.270 48.840 1.00 0.00 H +ATOM 3520 CG1 VAL A 225 65.800 55.550 49.950 1.00 0.00 C +ATOM 3521 HG11 VAL A 225 65.540 54.810 50.710 1.00 0.00 H +ATOM 3522 HG12 VAL A 225 65.730 56.530 50.440 1.00 0.00 H +ATOM 3523 HG13 VAL A 225 65.020 55.440 49.200 1.00 0.00 H +ATOM 3524 CG2 VAL A 225 68.110 55.400 50.580 1.00 0.00 C +ATOM 3525 HG21 VAL A 225 68.050 54.540 51.250 1.00 0.00 H +ATOM 3526 HG22 VAL A 225 69.100 55.590 50.180 1.00 0.00 H +ATOM 3527 HG23 VAL A 225 67.900 56.260 51.230 1.00 0.00 H +ATOM 3528 C VAL A 225 66.910 52.840 49.040 1.00 0.00 C +ATOM 3529 O VAL A 225 65.690 52.520 48.860 1.00 0.00 O +ATOM 3530 N ILE A 226 67.710 52.070 49.830 1.00 0.00 N +ATOM 3531 H ILE A 226 68.670 52.380 49.880 1.00 0.00 H +ATOM 3532 CA ILE A 226 67.450 50.760 50.410 1.00 0.00 C +ATOM 3533 HA ILE A 226 66.420 50.530 50.140 1.00 0.00 H +ATOM 3534 CB ILE A 226 68.440 49.750 49.700 1.00 0.00 C +ATOM 3535 HB ILE A 226 69.420 50.030 50.100 1.00 0.00 H +ATOM 3536 CG1 ILE A 226 68.710 49.810 48.180 1.00 0.00 C +ATOM 3537 HG11 ILE A 226 68.910 50.840 47.860 1.00 0.00 H +ATOM 3538 HG12 ILE A 226 69.680 49.360 47.900 1.00 0.00 H +ATOM 3539 CG2 ILE A 226 68.140 48.370 50.130 1.00 0.00 C +ATOM 3540 HG21 ILE A 226 68.080 48.340 51.220 1.00 0.00 H +ATOM 3541 HG22 ILE A 226 67.180 48.190 49.660 1.00 0.00 H +ATOM 3542 HG23 ILE A 226 68.880 47.640 49.810 1.00 0.00 H +ATOM 3543 CD ILE A 226 67.630 49.240 47.230 1.00 0.00 C +ATOM 3544 HD1 ILE A 226 66.590 49.490 47.460 1.00 0.00 H +ATOM 3545 HD2 ILE A 226 67.770 49.600 46.220 1.00 0.00 H +ATOM 3546 HD3 ILE A 226 67.670 48.150 47.270 1.00 0.00 H +ATOM 3547 C ILE A 226 67.790 50.920 51.910 1.00 0.00 C +ATOM 3548 O ILE A 226 68.760 51.650 52.230 1.00 0.00 O +ATOM 3549 N ALA A 227 66.900 50.420 52.810 1.00 0.00 N +ATOM 3550 H ALA A 227 66.110 49.930 52.400 1.00 0.00 H +ATOM 3551 CA ALA A 227 67.160 50.190 54.210 1.00 0.00 C +ATOM 3552 HA ALA A 227 68.000 50.810 54.530 1.00 0.00 H +ATOM 3553 CB ALA A 227 65.750 50.490 54.940 1.00 0.00 C +ATOM 3554 HB1 ALA A 227 65.630 50.290 56.000 1.00 0.00 H +ATOM 3555 HB2 ALA A 227 65.680 51.570 54.860 1.00 0.00 H +ATOM 3556 HB3 ALA A 227 64.920 49.940 54.490 1.00 0.00 H +ATOM 3557 C ALA A 227 67.410 48.740 54.320 1.00 0.00 C +ATOM 3558 O ALA A 227 66.780 47.910 53.610 1.00 0.00 O +ATOM 3559 N GLY A 228 68.340 48.310 55.160 1.00 0.00 N +ATOM 3560 H GLY A 228 68.880 49.000 55.650 1.00 0.00 H +ATOM 3561 CA GLY A 228 68.750 46.930 55.280 1.00 0.00 C +ATOM 3562 HA1 GLY A 228 68.190 46.290 54.600 1.00 0.00 H +ATOM 3563 HA2 GLY A 228 69.780 46.860 54.940 1.00 0.00 H +ATOM 3564 C GLY A 228 68.700 46.520 56.760 1.00 0.00 C +ATOM 3565 O GLY A 228 69.680 46.890 57.510 1.00 0.00 O +ATOM 3566 N PHE A 229 67.560 45.910 57.210 1.00 0.00 N +ATOM 3567 H PHE A 229 66.870 45.690 56.500 1.00 0.00 H +ATOM 3568 CA PHE A 229 67.200 45.530 58.560 1.00 0.00 C +ATOM 3569 HA PHE A 229 67.530 46.280 59.280 1.00 0.00 H +ATOM 3570 CB PHE A 229 65.690 45.150 58.720 1.00 0.00 C +ATOM 3571 HB1 PHE A 229 65.270 44.540 57.910 1.00 0.00 H +ATOM 3572 HB2 PHE A 229 65.570 44.570 59.640 1.00 0.00 H +ATOM 3573 CG PHE A 229 64.720 46.330 58.800 1.00 0.00 C +ATOM 3574 CD1 PHE A 229 64.610 47.190 57.640 1.00 0.00 C +ATOM 3575 HD1 PHE A 229 65.140 46.870 56.760 1.00 0.00 H +ATOM 3576 CD2 PHE A 229 64.010 46.680 59.950 1.00 0.00 C +ATOM 3577 HD2 PHE A 229 64.180 46.040 60.800 1.00 0.00 H +ATOM 3578 CE1 PHE A 229 63.810 48.340 57.590 1.00 0.00 C +ATOM 3579 HE1 PHE A 229 63.650 48.920 56.690 1.00 0.00 H +ATOM 3580 CE2 PHE A 229 63.160 47.890 59.900 1.00 0.00 C +ATOM 3581 HE2 PHE A 229 62.600 48.190 60.780 1.00 0.00 H +ATOM 3582 CZ PHE A 229 63.160 48.740 58.830 1.00 0.00 C +ATOM 3583 HZ PHE A 229 62.540 49.610 58.960 1.00 0.00 H +ATOM 3584 C PHE A 229 67.910 44.190 58.980 1.00 0.00 C +ATOM 3585 O PHE A 229 67.750 43.150 58.310 1.00 0.00 O +ATOM 3586 N ASP A 230 68.510 44.190 60.160 1.00 0.00 N +ATOM 3587 H ASP A 230 68.530 44.950 60.840 1.00 0.00 H +ATOM 3588 CA ASP A 230 69.040 42.900 60.780 1.00 0.00 C +ATOM 3589 HA ASP A 230 68.300 42.170 60.440 1.00 0.00 H +ATOM 3590 CB ASP A 230 70.380 42.420 60.100 1.00 0.00 C +ATOM 3591 HB1 ASP A 230 70.250 42.010 59.100 1.00 0.00 H +ATOM 3592 HB2 ASP A 230 71.050 43.270 60.060 1.00 0.00 H +ATOM 3593 CG ASP A 230 71.130 41.290 60.870 1.00 0.00 C +ATOM 3594 OD1 ASP A 230 70.660 40.160 60.770 1.00 0.00 O +ATOM 3595 OD2 ASP A 230 72.130 41.610 61.540 1.00 0.00 O +ATOM 3596 C ASP A 230 69.120 43.090 62.300 1.00 0.00 C +ATOM 3597 O ASP A 230 69.870 43.990 62.780 1.00 0.00 O +ATOM 3598 N GLY A 231 68.480 42.220 63.030 1.00 0.00 N +ATOM 3599 H GLY A 231 67.770 41.670 62.570 1.00 0.00 H +ATOM 3600 CA GLY A 231 68.630 42.130 64.440 1.00 0.00 C +ATOM 3601 HA1 GLY A 231 68.060 41.260 64.750 1.00 0.00 H +ATOM 3602 HA2 GLY A 231 69.680 41.950 64.670 1.00 0.00 H +ATOM 3603 C GLY A 231 67.980 43.290 65.150 1.00 0.00 C +ATOM 3604 O GLY A 231 68.250 43.470 66.340 1.00 0.00 O +ATOM 3605 N GLY A 232 67.070 44.040 64.490 1.00 0.00 N +ATOM 3606 H GLY A 232 66.860 43.720 63.560 1.00 0.00 H +ATOM 3607 CA GLY A 232 66.230 45.090 65.040 1.00 0.00 C +ATOM 3608 HA1 GLY A 232 65.220 45.070 64.630 1.00 0.00 H +ATOM 3609 HA2 GLY A 232 66.140 44.990 66.120 1.00 0.00 H +ATOM 3610 C GLY A 232 66.800 46.500 64.860 1.00 0.00 C +ATOM 3611 O GLY A 232 66.430 47.450 65.500 1.00 0.00 O +ATOM 3612 N VAL A 233 67.770 46.580 63.920 1.00 0.00 N +ATOM 3613 H VAL A 233 68.050 45.760 63.370 1.00 0.00 H +ATOM 3614 CA VAL A 233 68.560 47.790 63.550 1.00 0.00 C +ATOM 3615 HA VAL A 233 67.860 48.530 63.940 1.00 0.00 H +ATOM 3616 CB VAL A 233 69.890 47.940 64.290 1.00 0.00 C +ATOM 3617 HB VAL A 233 70.430 48.830 63.940 1.00 0.00 H +ATOM 3618 CG1 VAL A 233 69.720 48.070 65.750 1.00 0.00 C +ATOM 3619 HG11 VAL A 233 69.270 47.170 66.170 1.00 0.00 H +ATOM 3620 HG12 VAL A 233 70.710 48.240 66.160 1.00 0.00 H +ATOM 3621 HG13 VAL A 233 69.140 48.960 65.980 1.00 0.00 H +ATOM 3622 CG2 VAL A 233 70.930 46.800 63.910 1.00 0.00 C +ATOM 3623 HG21 VAL A 233 70.700 45.880 64.440 1.00 0.00 H +ATOM 3624 HG22 VAL A 233 71.070 46.530 62.870 1.00 0.00 H +ATOM 3625 HG23 VAL A 233 71.950 47.090 64.200 1.00 0.00 H +ATOM 3626 C VAL A 233 68.620 47.900 61.950 1.00 0.00 C +ATOM 3627 O VAL A 233 68.300 46.910 61.400 1.00 0.00 O +ATOM 3628 N ILE A 234 69.270 48.930 61.490 1.00 0.00 N +ATOM 3629 H ILE A 234 69.520 49.680 62.130 1.00 0.00 H +ATOM 3630 CA ILE A 234 69.700 49.180 60.130 1.00 0.00 C +ATOM 3631 HA ILE A 234 69.330 48.510 59.350 1.00 0.00 H +ATOM 3632 CB ILE A 234 69.380 50.710 59.720 1.00 0.00 C +ATOM 3633 HB ILE A 234 69.870 51.350 60.450 1.00 0.00 H +ATOM 3634 CG1 ILE A 234 67.880 51.010 59.880 1.00 0.00 C +ATOM 3635 HG11 ILE A 234 67.650 51.000 60.940 1.00 0.00 H +ATOM 3636 HG12 ILE A 234 67.850 52.040 59.540 1.00 0.00 H +ATOM 3637 CG2 ILE A 234 70.050 51.120 58.420 1.00 0.00 C +ATOM 3638 HG21 ILE A 234 69.710 50.580 57.530 1.00 0.00 H +ATOM 3639 HG22 ILE A 234 69.820 52.160 58.210 1.00 0.00 H +ATOM 3640 HG23 ILE A 234 71.110 50.890 58.420 1.00 0.00 H +ATOM 3641 CD ILE A 234 67.000 50.150 58.910 1.00 0.00 C +ATOM 3642 HD1 ILE A 234 67.420 50.230 57.910 1.00 0.00 H +ATOM 3643 HD2 ILE A 234 67.140 49.080 59.040 1.00 0.00 H +ATOM 3644 HD3 ILE A 234 65.970 50.510 58.820 1.00 0.00 H +ATOM 3645 C ILE A 234 71.230 48.830 60.140 1.00 0.00 C +ATOM 3646 O ILE A 234 71.910 49.670 60.780 1.00 0.00 O +ATOM 3647 N VAL A 235 71.780 47.770 59.510 1.00 0.00 N +ATOM 3648 H VAL A 235 71.170 47.250 58.890 1.00 0.00 H +ATOM 3649 CA VAL A 235 73.240 47.540 59.370 1.00 0.00 C +ATOM 3650 HA VAL A 235 73.640 48.080 60.240 1.00 0.00 H +ATOM 3651 CB VAL A 235 73.590 46.090 59.330 1.00 0.00 C +ATOM 3652 HB VAL A 235 73.160 45.520 58.510 1.00 0.00 H +ATOM 3653 CG1 VAL A 235 75.100 45.790 59.310 1.00 0.00 C +ATOM 3654 HG11 VAL A 235 75.240 44.720 59.370 1.00 0.00 H +ATOM 3655 HG12 VAL A 235 75.550 46.090 58.360 1.00 0.00 H +ATOM 3656 HG13 VAL A 235 75.580 46.270 60.170 1.00 0.00 H +ATOM 3657 CG2 VAL A 235 73.020 45.290 60.550 1.00 0.00 C +ATOM 3658 HG21 VAL A 235 71.970 45.480 60.780 1.00 0.00 H +ATOM 3659 HG22 VAL A 235 73.250 44.220 60.530 1.00 0.00 H +ATOM 3660 HG23 VAL A 235 73.530 45.680 61.430 1.00 0.00 H +ATOM 3661 C VAL A 235 73.730 48.330 58.170 1.00 0.00 C +ATOM 3662 O VAL A 235 74.820 48.840 58.140 1.00 0.00 O +ATOM 3663 N GLU A 236 72.940 48.330 57.030 1.00 0.00 N +ATOM 3664 H GLU A 236 72.020 47.950 57.170 1.00 0.00 H +ATOM 3665 CA GLU A 236 73.360 48.700 55.640 1.00 0.00 C +ATOM 3666 HA GLU A 236 74.160 49.420 55.800 1.00 0.00 H +ATOM 3667 CB GLU A 236 74.030 47.540 54.980 1.00 0.00 C +ATOM 3668 HB1 GLU A 236 74.420 48.040 54.090 1.00 0.00 H +ATOM 3669 HB2 GLU A 236 74.870 47.230 55.590 1.00 0.00 H +ATOM 3670 CG GLU A 236 73.200 46.300 54.500 1.00 0.00 C +ATOM 3671 HG1 GLU A 236 72.690 45.810 55.320 1.00 0.00 H +ATOM 3672 HG2 GLU A 236 72.610 46.690 53.670 1.00 0.00 H +ATOM 3673 CD GLU A 236 73.960 45.230 53.710 1.00 0.00 C +ATOM 3674 OE1 GLU A 236 75.070 44.970 54.170 1.00 0.00 O +ATOM 3675 OE2 GLU A 236 73.370 44.700 52.770 1.00 0.00 O +ATOM 3676 C GLU A 236 72.250 49.430 54.920 1.00 0.00 C +ATOM 3677 O GLU A 236 71.120 48.960 54.900 1.00 0.00 O +ATOM 3678 N GLN A 237 72.560 50.610 54.340 1.00 0.00 N +ATOM 3679 H GLN A 237 73.520 50.930 54.240 1.00 0.00 H +ATOM 3680 CA GLN A 237 71.690 51.580 53.840 1.00 0.00 C +ATOM 3681 HA GLN A 237 70.980 51.080 53.190 1.00 0.00 H +ATOM 3682 CB GLN A 237 71.030 52.390 54.960 1.00 0.00 C +ATOM 3683 HB1 GLN A 237 70.250 51.720 55.360 1.00 0.00 H +ATOM 3684 HB2 GLN A 237 71.750 52.730 55.690 1.00 0.00 H +ATOM 3685 CG GLN A 237 70.180 53.640 54.490 1.00 0.00 C +ATOM 3686 HG1 GLN A 237 70.750 54.570 54.600 1.00 0.00 H +ATOM 3687 HG2 GLN A 237 69.780 53.530 53.480 1.00 0.00 H +ATOM 3688 CD GLN A 237 68.960 53.790 55.430 1.00 0.00 C +ATOM 3689 OE1 GLN A 237 69.090 54.380 56.500 1.00 0.00 O +ATOM 3690 NE2 GLN A 237 67.750 53.350 55.090 1.00 0.00 N +ATOM 3691 HE21 GLN A 237 67.630 52.890 54.200 1.00 0.00 H +ATOM 3692 HE22 GLN A 237 66.980 53.520 55.720 1.00 0.00 H +ATOM 3693 C GLN A 237 72.510 52.500 52.840 1.00 0.00 C +ATOM 3694 O GLN A 237 73.770 52.600 52.850 1.00 0.00 O +ATOM 3695 N GLY A 238 71.770 53.080 51.860 1.00 0.00 N +ATOM 3696 H GLY A 238 70.790 52.850 51.740 1.00 0.00 H +ATOM 3697 CA GLY A 238 72.390 53.760 50.680 1.00 0.00 C +ATOM 3698 HA1 GLY A 238 72.430 54.840 50.790 1.00 0.00 H +ATOM 3699 HA2 GLY A 238 73.410 53.370 50.650 1.00 0.00 H +ATOM 3700 C GLY A 238 71.630 53.310 49.430 1.00 0.00 C +ATOM 3701 O GLY A 238 70.490 52.790 49.620 1.00 0.00 O +ATOM 3702 N ASN A 239 72.130 53.460 48.200 1.00 0.00 N +ATOM 3703 H ASN A 239 72.990 53.970 48.030 1.00 0.00 H +ATOM 3704 CA ASN A 239 71.430 53.130 46.950 1.00 0.00 C +ATOM 3705 HA ASN A 239 70.360 53.080 47.140 1.00 0.00 H +ATOM 3706 CB ASN A 239 71.690 54.270 45.880 1.00 0.00 C +ATOM 3707 HB1 ASN A 239 71.130 54.080 44.970 1.00 0.00 H +ATOM 3708 HB2 ASN A 239 71.360 55.250 46.220 1.00 0.00 H +ATOM 3709 CG ASN A 239 73.180 54.530 45.620 1.00 0.00 C +ATOM 3710 OD1 ASN A 239 73.710 54.110 44.610 1.00 0.00 O +ATOM 3711 ND2 ASN A 239 73.800 55.420 46.320 1.00 0.00 N +ATOM 3712 HD21 ASN A 239 73.490 55.890 47.160 1.00 0.00 H +ATOM 3713 HD22 ASN A 239 74.720 55.660 45.970 1.00 0.00 H +ATOM 3714 C ASN A 239 72.090 51.850 46.310 1.00 0.00 C +ATOM 3715 O ASN A 239 73.280 51.580 46.610 1.00 0.00 O +ATOM 3716 N HIS A 240 71.400 51.060 45.480 1.00 0.00 N +ATOM 3717 H HIS A 240 70.510 51.420 45.170 1.00 0.00 H +ATOM 3718 CA HIS A 240 71.650 49.810 44.880 1.00 0.00 C +ATOM 3719 HA HIS A 240 71.420 49.150 45.710 1.00 0.00 H +ATOM 3720 CB HIS A 240 70.610 49.560 43.740 1.00 0.00 C +ATOM 3721 HB1 HIS A 240 69.610 49.570 44.170 1.00 0.00 H +ATOM 3722 HB2 HIS A 240 70.650 50.400 43.040 1.00 0.00 H +ATOM 3723 CG HIS A 240 70.870 48.320 42.890 1.00 0.00 C +ATOM 3724 ND1 HIS A 240 70.790 47.090 43.520 1.00 0.00 N +ATOM 3725 CD2 HIS A 240 70.930 48.220 41.550 1.00 0.00 C +ATOM 3726 HD2 HIS A 240 70.870 48.910 40.720 1.00 0.00 H +ATOM 3727 CE1 HIS A 240 70.970 46.230 42.590 1.00 0.00 C +ATOM 3728 HE1 HIS A 240 70.930 45.160 42.670 1.00 0.00 H +ATOM 3729 NE2 HIS A 240 71.090 46.830 41.400 1.00 0.00 N +ATOM 3730 HE2 HIS A 240 71.150 46.290 40.550 1.00 0.00 H +ATOM 3731 C HIS A 240 73.120 49.630 44.340 1.00 0.00 C +ATOM 3732 O HIS A 240 73.650 48.570 44.740 1.00 0.00 O +ATOM 3733 N ASP A 241 73.610 50.540 43.490 1.00 0.00 N +ATOM 3734 H ASP A 241 73.030 51.330 43.220 1.00 0.00 H +ATOM 3735 CA ASP A 241 75.040 50.490 43.000 1.00 0.00 C +ATOM 3736 HA ASP A 241 75.170 49.500 42.570 1.00 0.00 H +ATOM 3737 CB ASP A 241 75.260 51.530 41.890 1.00 0.00 C +ATOM 3738 HB1 ASP A 241 74.640 51.340 41.020 1.00 0.00 H +ATOM 3739 HB2 ASP A 241 75.060 52.570 42.180 1.00 0.00 H +ATOM 3740 CG ASP A 241 76.720 51.640 41.470 1.00 0.00 C +ATOM 3741 OD1 ASP A 241 77.230 50.640 40.970 1.00 0.00 O +ATOM 3742 OD2 ASP A 241 77.330 52.670 41.820 1.00 0.00 O +ATOM 3743 C ASP A 241 76.040 50.470 44.110 1.00 0.00 C +ATOM 3744 O ASP A 241 77.030 49.730 44.070 1.00 0.00 O +ATOM 3745 N GLU A 242 75.780 51.230 45.170 1.00 0.00 N +ATOM 3746 H GLU A 242 74.860 51.600 45.310 1.00 0.00 H +ATOM 3747 CA GLU A 242 76.770 51.430 46.240 1.00 0.00 C +ATOM 3748 HA GLU A 242 77.780 51.610 45.880 1.00 0.00 H +ATOM 3749 CB GLU A 242 76.490 52.840 46.760 1.00 0.00 C +ATOM 3750 HB1 GLU A 242 76.450 53.480 45.870 1.00 0.00 H +ATOM 3751 HB2 GLU A 242 75.540 52.880 47.280 1.00 0.00 H +ATOM 3752 CG GLU A 242 77.550 53.510 47.670 1.00 0.00 C +ATOM 3753 HG1 GLU A 242 77.210 54.460 48.070 1.00 0.00 H +ATOM 3754 HG2 GLU A 242 77.790 52.870 48.530 1.00 0.00 H +ATOM 3755 CD GLU A 242 78.810 53.830 46.910 1.00 0.00 C +ATOM 3756 OE1 GLU A 242 78.640 54.430 45.830 1.00 0.00 O +ATOM 3757 OE2 GLU A 242 79.920 53.330 47.180 1.00 0.00 O +ATOM 3758 C GLU A 242 76.690 50.300 47.250 1.00 0.00 C +ATOM 3759 O GLU A 242 77.730 50.030 47.850 1.00 0.00 O +ATOM 3760 N LEU A 243 75.500 49.640 47.330 1.00 0.00 N +ATOM 3761 H LEU A 243 74.780 50.100 46.770 1.00 0.00 H +ATOM 3762 CA LEU A 243 75.150 48.730 48.400 1.00 0.00 C +ATOM 3763 HA LEU A 243 75.700 49.040 49.280 1.00 0.00 H +ATOM 3764 CB LEU A 243 73.610 48.860 48.720 1.00 0.00 C +ATOM 3765 HB1 LEU A 243 73.270 49.880 48.550 1.00 0.00 H +ATOM 3766 HB2 LEU A 243 73.090 48.320 47.920 1.00 0.00 H +ATOM 3767 CG LEU A 243 73.290 48.540 50.140 1.00 0.00 C +ATOM 3768 HG LEU A 243 73.830 47.670 50.520 1.00 0.00 H +ATOM 3769 CD1 LEU A 243 73.650 49.700 51.140 1.00 0.00 C +ATOM 3770 HD11 LEU A 243 73.200 49.370 52.080 1.00 0.00 H +ATOM 3771 HD12 LEU A 243 74.720 49.890 51.170 1.00 0.00 H +ATOM 3772 HD13 LEU A 243 73.150 50.580 50.760 1.00 0.00 H +ATOM 3773 CD2 LEU A 243 71.800 48.140 50.340 1.00 0.00 C +ATOM 3774 HD21 LEU A 243 71.400 48.020 49.330 1.00 0.00 H +ATOM 3775 HD22 LEU A 243 71.630 47.290 51.000 1.00 0.00 H +ATOM 3776 HD23 LEU A 243 71.180 48.890 50.820 1.00 0.00 H +ATOM 3777 C LEU A 243 75.500 47.280 48.150 1.00 0.00 C +ATOM 3778 O LEU A 243 75.670 46.500 49.050 1.00 0.00 O +ATOM 3779 N MET A 244 75.680 46.960 46.860 1.00 0.00 N +ATOM 3780 H MET A 244 75.490 47.760 46.260 1.00 0.00 H +ATOM 3781 CA MET A 244 76.380 45.840 46.210 1.00 0.00 C +ATOM 3782 HA MET A 244 76.190 44.940 46.800 1.00 0.00 H +ATOM 3783 CB MET A 244 75.920 45.720 44.780 1.00 0.00 C +ATOM 3784 HB1 MET A 244 75.710 46.650 44.250 1.00 0.00 H +ATOM 3785 HB2 MET A 244 76.690 45.240 44.170 1.00 0.00 H +ATOM 3786 CG MET A 244 74.520 45.040 44.700 1.00 0.00 C +ATOM 3787 HG1 MET A 244 73.930 45.340 45.560 1.00 0.00 H +ATOM 3788 HG2 MET A 244 73.970 45.400 43.820 1.00 0.00 H +ATOM 3789 SD MET A 244 74.390 43.250 44.490 1.00 0.00 S +ATOM 3790 CE MET A 244 75.390 43.110 43.000 1.00 0.00 C +ATOM 3791 HE1 MET A 244 75.050 43.850 42.280 1.00 0.00 H +ATOM 3792 HE2 MET A 244 76.430 43.360 43.190 1.00 0.00 H +ATOM 3793 HE3 MET A 244 75.470 42.110 42.560 1.00 0.00 H +ATOM 3794 C MET A 244 77.870 46.010 46.270 1.00 0.00 C +ATOM 3795 O MET A 244 78.560 45.010 46.370 1.00 0.00 O +ATOM 3796 N ARG A 245 78.370 47.250 46.340 1.00 0.00 N +ATOM 3797 H ARG A 245 77.810 48.030 46.030 1.00 0.00 H +ATOM 3798 CA ARG A 245 79.770 47.500 46.550 1.00 0.00 C +ATOM 3799 HA ARG A 245 80.380 46.670 46.200 1.00 0.00 H +ATOM 3800 CB ARG A 245 80.150 48.830 45.880 1.00 0.00 C +ATOM 3801 HB1 ARG A 245 80.100 48.580 44.820 1.00 0.00 H +ATOM 3802 HB2 ARG A 245 79.370 49.580 46.070 1.00 0.00 H +ATOM 3803 CG ARG A 245 81.410 49.540 46.120 1.00 0.00 C +ATOM 3804 HG1 ARG A 245 81.340 50.130 47.020 1.00 0.00 H +ATOM 3805 HG2 ARG A 245 82.240 48.830 46.150 1.00 0.00 H +ATOM 3806 CD ARG A 245 81.640 50.580 44.950 1.00 0.00 C +ATOM 3807 HD1 ARG A 245 82.610 51.040 45.100 1.00 0.00 H +ATOM 3808 HD2 ARG A 245 81.700 50.020 44.010 1.00 0.00 H +ATOM 3809 NE ARG A 245 80.630 51.630 44.900 1.00 0.00 N +ATOM 3810 HE ARG A 245 80.470 52.140 45.760 1.00 0.00 H +ATOM 3811 CZ ARG A 245 79.830 51.980 43.800 1.00 0.00 C +ATOM 3812 NH1 ARG A 245 79.740 51.230 42.750 1.00 0.00 N +ATOM 3813 HH11 ARG A 245 80.060 50.260 42.840 1.00 0.00 H +ATOM 3814 HH12 ARG A 245 79.010 51.270 42.060 1.00 0.00 H +ATOM 3815 NH2 ARG A 245 79.180 53.110 43.770 1.00 0.00 N +ATOM 3816 HH21 ARG A 245 79.110 53.670 44.610 1.00 0.00 H +ATOM 3817 HH22 ARG A 245 78.610 53.350 42.970 1.00 0.00 H +ATOM 3818 C ARG A 245 80.070 47.580 48.090 1.00 0.00 C +ATOM 3819 O ARG A 245 81.230 47.490 48.500 1.00 0.00 O +ATOM 3820 N GLU A 246 79.000 47.590 48.930 1.00 0.00 N +ATOM 3821 H GLU A 246 78.090 47.660 48.480 1.00 0.00 H +ATOM 3822 CA GLU A 246 79.170 47.580 50.420 1.00 0.00 C +ATOM 3823 HA GLU A 246 79.970 48.280 50.640 1.00 0.00 H +ATOM 3824 CB GLU A 246 77.850 48.150 51.070 1.00 0.00 C +ATOM 3825 HB1 GLU A 246 77.740 49.210 50.870 1.00 0.00 H +ATOM 3826 HB2 GLU A 246 76.960 47.580 50.760 1.00 0.00 H +ATOM 3827 CG GLU A 246 77.860 48.130 52.580 1.00 0.00 C +ATOM 3828 HG1 GLU A 246 76.850 48.260 52.960 1.00 0.00 H +ATOM 3829 HG2 GLU A 246 78.110 47.100 52.850 1.00 0.00 H +ATOM 3830 CD GLU A 246 78.820 49.220 53.210 1.00 0.00 C +ATOM 3831 OE1 GLU A 246 80.050 48.980 53.380 1.00 0.00 O +ATOM 3832 OE2 GLU A 246 78.300 50.390 53.410 1.00 0.00 O +ATOM 3833 C GLU A 246 79.650 46.150 50.950 1.00 0.00 C +ATOM 3834 O GLU A 246 80.570 45.920 51.690 1.00 0.00 O +ATOM 3835 N LYS A 247 78.940 45.180 50.310 1.00 0.00 N +ATOM 3836 H LYS A 247 78.150 45.560 49.800 1.00 0.00 H +ATOM 3837 CA LYS A 247 79.190 43.700 50.180 1.00 0.00 C +ATOM 3838 HA LYS A 247 78.630 43.270 49.360 1.00 0.00 H +ATOM 3839 CB LYS A 247 80.670 43.430 49.680 1.00 0.00 C +ATOM 3840 HB1 LYS A 247 80.890 44.210 48.960 1.00 0.00 H +ATOM 3841 HB2 LYS A 247 81.350 43.570 50.520 1.00 0.00 H +ATOM 3842 CG LYS A 247 80.920 42.120 48.980 1.00 0.00 C +ATOM 3843 HG1 LYS A 247 80.730 41.240 49.590 1.00 0.00 H +ATOM 3844 HG2 LYS A 247 80.300 42.080 48.100 1.00 0.00 H +ATOM 3845 CD LYS A 247 82.350 41.970 48.500 1.00 0.00 C +ATOM 3846 HD1 LYS A 247 82.810 42.760 47.910 1.00 0.00 H +ATOM 3847 HD2 LYS A 247 82.970 41.930 49.400 1.00 0.00 H +ATOM 3848 CE LYS A 247 82.460 40.650 47.620 1.00 0.00 C +ATOM 3849 HE1 LYS A 247 81.990 39.830 48.160 1.00 0.00 H +ATOM 3850 HE2 LYS A 247 81.940 40.700 46.660 1.00 0.00 H +ATOM 3851 NZ LYS A 247 83.810 40.100 47.460 1.00 0.00 N +ATOM 3852 HZ1 LYS A 247 84.540 40.720 47.150 1.00 0.00 H +ATOM 3853 HZ2 LYS A 247 84.130 39.600 48.280 1.00 0.00 H +ATOM 3854 HZ3 LYS A 247 83.760 39.410 46.730 1.00 0.00 H +ATOM 3855 C LYS A 247 78.770 42.970 51.450 1.00 0.00 C +ATOM 3856 O LYS A 247 79.510 42.090 51.880 1.00 0.00 O +ATOM 3857 N GLY A 248 77.630 43.290 52.000 1.00 0.00 N +ATOM 3858 H GLY A 248 76.990 43.970 51.620 1.00 0.00 H +ATOM 3859 CA GLY A 248 77.250 42.620 53.180 1.00 0.00 C +ATOM 3860 HA1 GLY A 248 78.020 42.000 53.660 1.00 0.00 H +ATOM 3861 HA2 GLY A 248 76.960 43.380 53.900 1.00 0.00 H +ATOM 3862 C GLY A 248 75.970 41.720 53.000 1.00 0.00 C +ATOM 3863 O GLY A 248 76.150 40.650 52.330 1.00 0.00 O +ATOM 3864 N ILE A 249 74.730 42.080 53.450 1.00 0.00 N +ATOM 3865 H ILE A 249 74.590 43.040 53.740 1.00 0.00 H +ATOM 3866 CA ILE A 249 73.590 41.190 53.360 1.00 0.00 C +ATOM 3867 HA ILE A 249 73.840 40.150 53.570 1.00 0.00 H +ATOM 3868 CB ILE A 249 72.510 41.690 54.330 1.00 0.00 C +ATOM 3869 HB ILE A 249 72.090 42.580 53.880 1.00 0.00 H +ATOM 3870 CG1 ILE A 249 73.050 41.940 55.750 1.00 0.00 C +ATOM 3871 HG11 ILE A 249 73.210 40.990 56.270 1.00 0.00 H +ATOM 3872 HG12 ILE A 249 73.940 42.570 55.690 1.00 0.00 H +ATOM 3873 CG2 ILE A 249 71.290 40.680 54.360 1.00 0.00 C +ATOM 3874 HG21 ILE A 249 70.440 41.240 54.740 1.00 0.00 H +ATOM 3875 HG22 ILE A 249 70.940 40.310 53.390 1.00 0.00 H +ATOM 3876 HG23 ILE A 249 71.500 39.800 54.960 1.00 0.00 H +ATOM 3877 CD ILE A 249 72.130 42.720 56.730 1.00 0.00 C +ATOM 3878 HD1 ILE A 249 71.610 43.600 56.360 1.00 0.00 H +ATOM 3879 HD2 ILE A 249 71.360 41.980 56.920 1.00 0.00 H +ATOM 3880 HD3 ILE A 249 72.720 42.970 57.600 1.00 0.00 H +ATOM 3881 C ILE A 249 73.020 41.330 51.940 1.00 0.00 C +ATOM 3882 O ILE A 249 72.610 40.310 51.330 1.00 0.00 O +ATOM 3883 N TYR A 250 72.760 42.570 51.450 1.00 0.00 N +ATOM 3884 H TYR A 250 72.930 43.360 52.050 1.00 0.00 H +ATOM 3885 CA TYR A 250 72.060 42.840 50.160 1.00 0.00 C +ATOM 3886 HA TYR A 250 71.060 42.410 50.190 1.00 0.00 H +ATOM 3887 CB TYR A 250 71.920 44.300 50.060 1.00 0.00 C +ATOM 3888 HB1 TYR A 250 71.500 44.680 50.990 1.00 0.00 H +ATOM 3889 HB2 TYR A 250 72.930 44.690 49.910 1.00 0.00 H +ATOM 3890 CG TYR A 250 71.130 44.850 48.810 1.00 0.00 C +ATOM 3891 CD1 TYR A 250 69.700 44.870 48.850 1.00 0.00 C +ATOM 3892 HD1 TYR A 250 69.130 44.560 49.720 1.00 0.00 H +ATOM 3893 CD2 TYR A 250 71.830 45.280 47.700 1.00 0.00 C +ATOM 3894 HD2 TYR A 250 72.910 45.300 47.590 1.00 0.00 H +ATOM 3895 CE1 TYR A 250 68.980 45.380 47.770 1.00 0.00 C +ATOM 3896 HE1 TYR A 250 67.910 45.540 47.800 1.00 0.00 H +ATOM 3897 CE2 TYR A 250 71.170 45.820 46.640 1.00 0.00 C +ATOM 3898 HE2 TYR A 250 71.700 46.250 45.800 1.00 0.00 H +ATOM 3899 CZ TYR A 250 69.740 45.880 46.660 1.00 0.00 C +ATOM 3900 OH TYR A 250 69.140 46.220 45.460 1.00 0.00 O +ATOM 3901 HH TYR A 250 69.680 46.510 44.750 1.00 0.00 H +ATOM 3902 C TYR A 250 72.780 42.290 48.860 1.00 0.00 C +ATOM 3903 O TYR A 250 72.140 41.910 47.860 1.00 0.00 O +ATOM 3904 N PHE A 251 74.120 42.160 48.890 1.00 0.00 N +ATOM 3905 H PHE A 251 74.550 42.260 49.800 1.00 0.00 H +ATOM 3906 CA PHE A 251 75.000 41.440 47.980 1.00 0.00 C +ATOM 3907 HA PHE A 251 74.950 41.910 47.010 1.00 0.00 H +ATOM 3908 CB PHE A 251 76.520 41.610 48.370 1.00 0.00 C +ATOM 3909 HB1 PHE A 251 76.640 42.690 48.480 1.00 0.00 H +ATOM 3910 HB2 PHE A 251 76.780 41.300 49.390 1.00 0.00 H +ATOM 3911 CG PHE A 251 77.600 40.930 47.410 1.00 0.00 C +ATOM 3912 CD1 PHE A 251 78.000 41.540 46.210 1.00 0.00 C +ATOM 3913 HD1 PHE A 251 77.680 42.540 46.020 1.00 0.00 H +ATOM 3914 CD2 PHE A 251 78.100 39.670 47.730 1.00 0.00 C +ATOM 3915 HD2 PHE A 251 77.640 39.260 48.610 1.00 0.00 H +ATOM 3916 CE1 PHE A 251 78.920 40.930 45.360 1.00 0.00 C +ATOM 3917 HE1 PHE A 251 79.290 41.450 44.490 1.00 0.00 H +ATOM 3918 CE2 PHE A 251 79.060 38.990 46.860 1.00 0.00 C +ATOM 3919 HE2 PHE A 251 79.460 38.010 47.040 1.00 0.00 H +ATOM 3920 CZ PHE A 251 79.570 39.690 45.740 1.00 0.00 C +ATOM 3921 HZ PHE A 251 80.290 39.270 45.050 1.00 0.00 H +ATOM 3922 C PHE A 251 74.570 39.950 47.760 1.00 0.00 C +ATOM 3923 O PHE A 251 74.540 39.460 46.640 1.00 0.00 O +ATOM 3924 N LYS A 252 74.190 39.230 48.860 1.00 0.00 N +ATOM 3925 H LYS A 252 74.210 39.650 49.770 1.00 0.00 H +ATOM 3926 CA LYS A 252 73.920 37.800 48.930 1.00 0.00 C +ATOM 3927 HA LYS A 252 74.760 37.290 48.440 1.00 0.00 H +ATOM 3928 CB LYS A 252 73.790 37.310 50.440 1.00 0.00 C +ATOM 3929 HB1 LYS A 252 72.940 37.690 51.000 1.00 0.00 H +ATOM 3930 HB2 LYS A 252 73.560 36.240 50.430 1.00 0.00 H +ATOM 3931 CG LYS A 252 75.100 37.500 51.210 1.00 0.00 C +ATOM 3932 HG1 LYS A 252 75.940 36.970 50.760 1.00 0.00 H +ATOM 3933 HG2 LYS A 252 75.330 38.560 51.340 1.00 0.00 H +ATOM 3934 CD LYS A 252 74.940 36.930 52.660 1.00 0.00 C +ATOM 3935 HD1 LYS A 252 73.890 37.130 52.840 1.00 0.00 H +ATOM 3936 HD2 LYS A 252 75.210 35.860 52.630 1.00 0.00 H +ATOM 3937 CE LYS A 252 75.830 37.560 53.720 1.00 0.00 C +ATOM 3938 HE1 LYS A 252 76.770 37.610 53.170 1.00 0.00 H +ATOM 3939 HE2 LYS A 252 75.560 38.580 53.970 1.00 0.00 H +ATOM 3940 NZ LYS A 252 75.970 36.720 54.930 1.00 0.00 N +ATOM 3941 HZ1 LYS A 252 76.470 37.320 55.570 1.00 0.00 H +ATOM 3942 HZ2 LYS A 252 75.130 36.480 55.460 1.00 0.00 H +ATOM 3943 HZ3 LYS A 252 76.600 35.970 54.710 1.00 0.00 H +ATOM 3944 C LYS A 252 72.690 37.470 48.100 1.00 0.00 C +ATOM 3945 O LYS A 252 72.620 36.460 47.460 1.00 0.00 O +ATOM 3946 N LEU A 253 71.680 38.360 48.230 1.00 0.00 N +ATOM 3947 H LEU A 253 71.870 39.060 48.930 1.00 0.00 H +ATOM 3948 CA LEU A 253 70.340 38.270 47.570 1.00 0.00 C +ATOM 3949 HA LEU A 253 69.780 37.400 47.940 1.00 0.00 H +ATOM 3950 CB LEU A 253 69.430 39.500 47.910 1.00 0.00 C +ATOM 3951 HB1 LEU A 253 69.590 40.340 47.230 1.00 0.00 H +ATOM 3952 HB2 LEU A 253 68.430 39.280 47.530 1.00 0.00 H +ATOM 3953 CG LEU A 253 69.390 39.820 49.350 1.00 0.00 C +ATOM 3954 HG LEU A 253 70.380 39.850 49.800 1.00 0.00 H +ATOM 3955 CD1 LEU A 253 68.740 41.210 49.490 1.00 0.00 C +ATOM 3956 HD11 LEU A 253 67.730 41.220 49.090 1.00 0.00 H +ATOM 3957 HD12 LEU A 253 68.790 41.540 50.530 1.00 0.00 H +ATOM 3958 HD13 LEU A 253 69.340 41.870 48.890 1.00 0.00 H +ATOM 3959 CD2 LEU A 253 68.690 38.790 50.210 1.00 0.00 C +ATOM 3960 HD21 LEU A 253 69.190 37.830 50.080 1.00 0.00 H +ATOM 3961 HD22 LEU A 253 68.550 38.970 51.270 1.00 0.00 H +ATOM 3962 HD23 LEU A 253 67.710 38.610 49.750 1.00 0.00 H +ATOM 3963 C LEU A 253 70.460 38.140 46.070 1.00 0.00 C +ATOM 3964 O LEU A 253 69.990 37.120 45.540 1.00 0.00 O +ATOM 3965 N VAL A 254 71.110 39.230 45.470 1.00 0.00 N +ATOM 3966 H VAL A 254 71.500 40.030 45.940 1.00 0.00 H +ATOM 3967 CA VAL A 254 71.240 39.380 44.020 1.00 0.00 C +ATOM 3968 HA VAL A 254 70.280 39.220 43.530 1.00 0.00 H +ATOM 3969 CB VAL A 254 71.720 40.800 43.780 1.00 0.00 C +ATOM 3970 HB VAL A 254 72.760 40.890 44.100 1.00 0.00 H +ATOM 3971 CG1 VAL A 254 71.960 41.220 42.310 1.00 0.00 C +ATOM 3972 HG11 VAL A 254 71.080 40.880 41.750 1.00 0.00 H +ATOM 3973 HG12 VAL A 254 72.050 42.300 42.180 1.00 0.00 H +ATOM 3974 HG13 VAL A 254 72.790 40.620 41.960 1.00 0.00 H +ATOM 3975 CG2 VAL A 254 70.930 41.990 44.540 1.00 0.00 C +ATOM 3976 HG21 VAL A 254 71.020 42.990 44.100 1.00 0.00 H +ATOM 3977 HG22 VAL A 254 69.850 41.900 44.550 1.00 0.00 H +ATOM 3978 HG23 VAL A 254 71.330 42.110 45.550 1.00 0.00 H +ATOM 3979 C VAL A 254 72.190 38.330 43.470 1.00 0.00 C +ATOM 3980 O VAL A 254 71.980 37.790 42.360 1.00 0.00 O +ATOM 3981 N MET A 255 73.300 38.000 44.210 1.00 0.00 N +ATOM 3982 H MET A 255 73.480 38.510 45.060 1.00 0.00 H +ATOM 3983 CA MET A 255 74.260 36.990 43.730 1.00 0.00 C +ATOM 3984 HA MET A 255 74.550 37.230 42.720 1.00 0.00 H +ATOM 3985 CB MET A 255 75.480 37.040 44.600 1.00 0.00 C +ATOM 3986 HB1 MET A 255 75.200 37.010 45.660 1.00 0.00 H +ATOM 3987 HB2 MET A 255 76.130 36.170 44.470 1.00 0.00 H +ATOM 3988 CG MET A 255 76.400 38.250 44.320 1.00 0.00 C +ATOM 3989 HG1 MET A 255 75.810 39.150 44.450 1.00 0.00 H +ATOM 3990 HG2 MET A 255 77.220 38.140 45.010 1.00 0.00 H +ATOM 3991 SD MET A 255 77.090 38.140 42.710 1.00 0.00 S +ATOM 3992 CE MET A 255 76.110 39.320 41.600 1.00 0.00 C +ATOM 3993 HE1 MET A 255 76.630 40.280 41.520 1.00 0.00 H +ATOM 3994 HE2 MET A 255 76.020 38.950 40.570 1.00 0.00 H +ATOM 3995 HE3 MET A 255 75.100 39.460 41.980 1.00 0.00 H +ATOM 3996 C MET A 255 73.720 35.530 43.790 1.00 0.00 C +ATOM 3997 O MET A 255 73.900 34.800 42.800 1.00 0.00 O +ATOM 3998 N THR A 256 73.100 35.060 44.930 1.00 0.00 N +ATOM 3999 H THR A 256 73.020 35.730 45.670 1.00 0.00 H +ATOM 4000 CA THR A 256 72.690 33.630 45.110 1.00 0.00 C +ATOM 4001 HA THR A 256 73.460 32.950 44.780 1.00 0.00 H +ATOM 4002 CB THR A 256 72.420 33.320 46.590 1.00 0.00 C +ATOM 4003 HB THR A 256 72.080 32.290 46.640 1.00 0.00 H +ATOM 4004 OG1 THR A 256 71.440 34.160 47.150 1.00 0.00 O +ATOM 4005 HG1 THR A 256 71.860 35.000 47.110 1.00 0.00 H +ATOM 4006 CG2 THR A 256 73.740 33.350 47.420 1.00 0.00 C +ATOM 4007 HG21 THR A 256 74.090 34.320 47.780 1.00 0.00 H +ATOM 4008 HG22 THR A 256 73.470 32.850 48.350 1.00 0.00 H +ATOM 4009 HG23 THR A 256 74.560 32.820 46.950 1.00 0.00 H +ATOM 4010 C THR A 256 71.480 33.270 44.170 1.00 0.00 C +ATOM 4011 O THR A 256 71.360 32.120 43.760 1.00 0.00 O +ATOM 4012 N GLN A 257 70.660 34.270 43.810 1.00 0.00 N +ATOM 4013 H GLN A 257 70.730 35.160 44.280 1.00 0.00 H +ATOM 4014 CA GLN A 257 69.660 34.220 42.760 1.00 0.00 C +ATOM 4015 HA GLN A 257 69.020 33.370 42.990 1.00 0.00 H +ATOM 4016 CB GLN A 257 68.700 35.460 42.890 1.00 0.00 C +ATOM 4017 HB1 GLN A 257 69.350 36.330 43.010 1.00 0.00 H +ATOM 4018 HB2 GLN A 257 68.180 35.670 41.960 1.00 0.00 H +ATOM 4019 CG GLN A 257 67.620 35.330 43.990 1.00 0.00 C +ATOM 4020 HG1 GLN A 257 68.110 35.130 44.930 1.00 0.00 H +ATOM 4021 HG2 GLN A 257 67.090 36.280 44.100 1.00 0.00 H +ATOM 4022 CD GLN A 257 66.530 34.270 43.670 1.00 0.00 C +ATOM 4023 OE1 GLN A 257 66.440 33.690 42.570 1.00 0.00 O +ATOM 4024 NE2 GLN A 257 65.650 34.120 44.630 1.00 0.00 N +ATOM 4025 HE21 GLN A 257 65.720 34.650 45.490 1.00 0.00 H +ATOM 4026 HE22 GLN A 257 64.920 33.450 44.460 1.00 0.00 H +ATOM 4027 C GLN A 257 70.180 34.140 41.370 1.00 0.00 C +ATOM 4028 O GLN A 257 69.470 33.750 40.450 1.00 0.00 O +ATOM 4029 N THR A 258 71.430 34.510 41.170 1.00 0.00 N +ATOM 4030 H THR A 258 71.950 34.840 41.970 1.00 0.00 H +ATOM 4031 CA THR A 258 72.290 34.180 40.000 1.00 0.00 C +ATOM 4032 HA THR A 258 73.240 34.670 40.190 1.00 0.00 H +ATOM 4033 CB THR A 258 72.640 32.680 39.960 1.00 0.00 C +ATOM 4034 HB THR A 258 71.740 32.060 39.890 1.00 0.00 H +ATOM 4035 OG1 THR A 258 73.120 32.340 41.260 1.00 0.00 O +ATOM 4036 HG1 THR A 258 72.420 32.340 41.890 1.00 0.00 H +ATOM 4037 CG2 THR A 258 73.680 32.160 38.960 1.00 0.00 C +ATOM 4038 HG21 THR A 258 74.690 32.580 39.000 1.00 0.00 H +ATOM 4039 HG22 THR A 258 73.890 31.140 39.270 1.00 0.00 H +ATOM 4040 HG23 THR A 258 73.290 32.310 37.960 1.00 0.00 H +ATOM 4041 C THR A 258 71.750 34.870 38.670 1.00 0.00 C +ATOM 4042 O1 THR A 258 71.440 36.100 38.670 1.00 0.00 O +ATOM 4043 O2 THR A 258 71.470 34.180 37.650 1.00 0.00 O +TER 4044 THR A 258 +HETATM 4045 BR BR 259 57.860 35.250 57.930 1.00 0.00 Br +CONECT 45 30 46 47 +CONECT 30 28 31 32 45 +CONECT 32 30 33 34 37 +CONECT 41 34 42 43 44 +CONECT 34 32 35 36 41 +CONECT 37 32 38 39 40 +CONECT 29 28 +CONECT 31 30 +CONECT 33 32 +CONECT 42 41 +CONECT 43 41 +CONECT 44 41 +CONECT 35 34 +CONECT 36 34 +CONECT 38 37 +CONECT 39 37 +CONECT 40 37 +CONECT 28 26 29 30 +CONECT 46 45 +CONECT 237 222 238 239 +CONECT 222 220 223 224 237 +CONECT 224 222 225 226 229 +CONECT 233 226 234 235 236 +CONECT 226 224 227 228 233 +CONECT 229 224 230 231 232 +CONECT 221 220 +CONECT 223 222 +CONECT 225 224 +CONECT 234 233 +CONECT 235 233 +CONECT 236 233 +CONECT 227 226 +CONECT 228 226 +CONECT 230 229 +CONECT 231 229 +CONECT 232 229 +CONECT 220 218 221 222 +CONECT 238 237 +CONECT 384 369 385 386 +CONECT 369 367 370 371 384 +CONECT 371 369 372 373 376 +CONECT 380 373 381 382 383 +CONECT 373 371 374 375 380 +CONECT 376 371 377 378 379 +CONECT 368 367 +CONECT 370 369 +CONECT 372 371 +CONECT 381 380 +CONECT 382 380 +CONECT 383 380 +CONECT 374 373 +CONECT 375 373 +CONECT 377 376 +CONECT 378 376 +CONECT 379 376 +CONECT 367 365 368 369 +CONECT 385 384 +CONECT 591 576 592 593 +CONECT 576 574 577 578 591 +CONECT 578 576 579 580 583 +CONECT 587 580 588 589 590 +CONECT 580 578 581 582 587 +CONECT 583 578 584 585 586 +CONECT 575 574 +CONECT 577 576 +CONECT 579 578 +CONECT 588 587 +CONECT 589 587 +CONECT 590 587 +CONECT 581 580 +CONECT 582 580 +CONECT 584 583 +CONECT 585 583 +CONECT 586 583 +CONECT 574 572 575 576 +CONECT 592 591 +CONECT 1256 1241 1257 1258 +CONECT 1241 1239 1242 1243 1256 +CONECT 1243 1241 1244 1245 1248 +CONECT 1252 1245 1253 1254 1255 +CONECT 1245 1243 1246 1247 1252 +CONECT 1248 1243 1249 1250 1251 +CONECT 1240 1239 +CONECT 1242 1241 +CONECT 1244 1243 +CONECT 1253 1252 +CONECT 1254 1252 +CONECT 1255 1252 +CONECT 1246 1245 +CONECT 1247 1245 +CONECT 1249 1248 +CONECT 1250 1248 +CONECT 1251 1248 +CONECT 1239 1237 1240 1241 +CONECT 1257 1256 +CONECT 1323 1308 1324 1325 +CONECT 1308 1306 1309 1310 1323 +CONECT 1310 1308 1311 1312 1315 +CONECT 1319 1312 1320 1321 1322 +CONECT 1312 1310 1313 1314 1319 +CONECT 1315 1310 1316 1317 1318 +CONECT 1307 1306 +CONECT 1309 1308 +CONECT 1311 1310 +CONECT 1320 1319 +CONECT 1321 1319 +CONECT 1322 1319 +CONECT 1313 1312 +CONECT 1314 1312 +CONECT 1316 1315 +CONECT 1317 1315 +CONECT 1318 1315 +CONECT 1306 1304 1307 1308 +CONECT 1324 1323 +CONECT 1380 1365 1381 1382 +CONECT 1365 1363 1366 1367 1380 +CONECT 1367 1365 1368 1369 1372 +CONECT 1376 1369 1377 1378 1379 +CONECT 1369 1367 1370 1371 1376 +CONECT 1372 1367 1373 1374 1375 +CONECT 1364 1363 +CONECT 1366 1365 +CONECT 1368 1367 +CONECT 1377 1376 +CONECT 1378 1376 +CONECT 1379 1376 +CONECT 1370 1369 +CONECT 1371 1369 +CONECT 1373 1372 +CONECT 1374 1372 +CONECT 1375 1372 +CONECT 1363 1361 1364 1365 +CONECT 1381 1380 +CONECT 1532 1517 1533 1534 +CONECT 1517 1515 1518 1519 1532 +CONECT 1519 1517 1520 1521 1524 +CONECT 1528 1521 1529 1530 1531 +CONECT 1521 1519 1522 1523 1528 +CONECT 1524 1519 1525 1526 1527 +CONECT 1516 1515 +CONECT 1518 1517 +CONECT 1520 1519 +CONECT 1529 1528 +CONECT 1530 1528 +CONECT 1531 1528 +CONECT 1522 1521 +CONECT 1523 1521 +CONECT 1525 1524 +CONECT 1526 1524 +CONECT 1527 1524 +CONECT 1515 1513 1516 1517 +CONECT 1533 1532 +CONECT 1551 1536 1552 1553 +CONECT 1536 1534 1537 1538 1551 +CONECT 1538 1536 1539 1540 1543 +CONECT 1547 1540 1548 1549 1550 +CONECT 1540 1538 1541 1542 1547 +CONECT 1543 1538 1544 1545 1546 +CONECT 1535 1534 +CONECT 1537 1536 +CONECT 1539 1538 +CONECT 1548 1547 +CONECT 1549 1547 +CONECT 1550 1547 +CONECT 1541 1540 +CONECT 1542 1540 +CONECT 1544 1543 +CONECT 1545 1543 +CONECT 1546 1543 +CONECT 1534 1532 1535 1536 +CONECT 1552 1551 +CONECT 1759 1744 1760 1761 +CONECT 1744 1742 1745 1746 1759 +CONECT 1746 1744 1747 1748 1751 +CONECT 1755 1748 1756 1757 1758 +CONECT 1748 1746 1749 1750 1755 +CONECT 1751 1746 1752 1753 1754 +CONECT 1743 1742 +CONECT 1745 1744 +CONECT 1747 1746 +CONECT 1756 1755 +CONECT 1757 1755 +CONECT 1758 1755 +CONECT 1749 1748 +CONECT 1750 1748 +CONECT 1752 1751 +CONECT 1753 1751 +CONECT 1754 1751 +CONECT 1742 1740 1743 1744 +CONECT 1760 1759 +CONECT 1817 1802 1818 1819 +CONECT 1802 1800 1803 1804 1817 +CONECT 1804 1802 1805 1806 1809 +CONECT 1813 1806 1814 1815 1816 +CONECT 1806 1804 1807 1808 1813 +CONECT 1809 1804 1810 1811 1812 +CONECT 1801 1800 +CONECT 1803 1802 +CONECT 1805 1804 +CONECT 1814 1813 +CONECT 1815 1813 +CONECT 1816 1813 +CONECT 1807 1806 +CONECT 1808 1806 +CONECT 1810 1809 +CONECT 1811 1809 +CONECT 1812 1809 +CONECT 1800 1798 1801 1802 +CONECT 1818 1817 +CONECT 2013 1998 2014 2015 +CONECT 1998 1996 1999 2000 2013 +CONECT 2000 1998 2001 2002 2005 +CONECT 2009 2002 2010 2011 2012 +CONECT 2002 2000 2003 2004 2009 +CONECT 2005 2000 2006 2007 2008 +CONECT 1997 1996 +CONECT 1999 1998 +CONECT 2001 2000 +CONECT 2010 2009 +CONECT 2011 2009 +CONECT 2012 2009 +CONECT 2003 2002 +CONECT 2004 2002 +CONECT 2006 2005 +CONECT 2007 2005 +CONECT 2008 2005 +CONECT 1996 1994 1997 1998 +CONECT 2014 2013 +CONECT 2219 2204 2220 2221 +CONECT 2204 2202 2205 2206 2219 +CONECT 2206 2204 2207 2208 2211 +CONECT 2215 2208 2216 2217 2218 +CONECT 2208 2206 2209 2210 2215 +CONECT 2211 2206 2212 2213 2214 +CONECT 2203 2202 +CONECT 2205 2204 +CONECT 2207 2206 +CONECT 2216 2215 +CONECT 2217 2215 +CONECT 2218 2215 +CONECT 2209 2208 +CONECT 2210 2208 +CONECT 2212 2211 +CONECT 2213 2211 +CONECT 2214 2211 +CONECT 2202 2200 2203 2204 +CONECT 2220 2219 +CONECT 2629 2614 2630 2631 +CONECT 2614 2612 2615 2616 2629 +CONECT 2616 2614 2617 2618 2621 +CONECT 2625 2618 2626 2627 2628 +CONECT 2618 2616 2619 2620 2625 +CONECT 2621 2616 2622 2623 2624 +CONECT 2613 2612 +CONECT 2615 2614 +CONECT 2617 2616 +CONECT 2626 2625 +CONECT 2627 2625 +CONECT 2628 2625 +CONECT 2619 2618 +CONECT 2620 2618 +CONECT 2622 2621 +CONECT 2623 2621 +CONECT 2624 2621 +CONECT 2612 2610 2613 2614 +CONECT 2630 2629 +CONECT 2658 2643 2659 2660 +CONECT 2643 2641 2644 2645 2658 +CONECT 2645 2643 2646 2647 2650 +CONECT 2654 2647 2655 2656 2657 +CONECT 2647 2645 2648 2649 2654 +CONECT 2650 2645 2651 2652 2653 +CONECT 2642 2641 +CONECT 2644 2643 +CONECT 2646 2645 +CONECT 2655 2654 +CONECT 2656 2654 +CONECT 2657 2654 +CONECT 2648 2647 +CONECT 2649 2647 +CONECT 2651 2650 +CONECT 2652 2650 +CONECT 2653 2650 +CONECT 2641 2639 2642 2643 +CONECT 2659 2658 +CONECT 2830 2815 2831 2832 +CONECT 2815 2813 2816 2817 2830 +CONECT 2817 2815 2818 2819 2822 +CONECT 2826 2819 2827 2828 2829 +CONECT 2819 2817 2820 2821 2826 +CONECT 2822 2817 2823 2824 2825 +CONECT 2814 2813 +CONECT 2816 2815 +CONECT 2818 2817 +CONECT 2827 2826 +CONECT 2828 2826 +CONECT 2829 2826 +CONECT 2820 2819 +CONECT 2821 2819 +CONECT 2823 2822 +CONECT 2824 2822 +CONECT 2825 2822 +CONECT 2813 2811 2814 2815 +CONECT 2831 2830 +CONECT 3306 3291 3307 3308 +CONECT 3291 3289 3292 3293 3306 +CONECT 3293 3291 3294 3295 3298 +CONECT 3302 3295 3303 3304 3305 +CONECT 3295 3293 3296 3297 3302 +CONECT 3298 3293 3299 3300 3301 +CONECT 3290 3289 +CONECT 3292 3291 +CONECT 3294 3293 +CONECT 3303 3302 +CONECT 3304 3302 +CONECT 3305 3302 +CONECT 3296 3295 +CONECT 3297 3295 +CONECT 3299 3298 +CONECT 3300 3298 +CONECT 3301 3298 +CONECT 3289 3287 3290 3291 +CONECT 3307 3306 +CONECT 3341 3326 3342 3343 +CONECT 3326 3324 3327 3328 3341 +CONECT 3328 3326 3329 3330 3333 +CONECT 3337 3330 3338 3339 3340 +CONECT 3330 3328 3331 3332 3337 +CONECT 3333 3328 3334 3335 3336 +CONECT 3325 3324 +CONECT 3327 3326 +CONECT 3329 3328 +CONECT 3338 3337 +CONECT 3339 3337 +CONECT 3340 3337 +CONECT 3331 3330 +CONECT 3332 3330 +CONECT 3334 3333 +CONECT 3335 3333 +CONECT 3336 3333 +CONECT 3324 3322 3325 3326 +CONECT 3342 3341 +CONECT 3547 3532 3548 3549 +CONECT 3532 3530 3533 3534 3547 +CONECT 3534 3532 3535 3536 3539 +CONECT 3543 3536 3544 3545 3546 +CONECT 3536 3534 3537 3538 3543 +CONECT 3539 3534 3540 3541 3542 +CONECT 3531 3530 +CONECT 3533 3532 +CONECT 3535 3534 +CONECT 3544 3543 +CONECT 3545 3543 +CONECT 3546 3543 +CONECT 3537 3536 +CONECT 3538 3536 +CONECT 3540 3539 +CONECT 3541 3539 +CONECT 3542 3539 +CONECT 3530 3528 3531 3532 +CONECT 3548 3547 +CONECT 3645 3630 3646 3647 +CONECT 3630 3628 3631 3632 3645 +CONECT 3632 3630 3633 3634 3637 +CONECT 3641 3634 3642 3643 3644 +CONECT 3634 3632 3635 3636 3641 +CONECT 3637 3632 3638 3639 3640 +CONECT 3629 3628 +CONECT 3631 3630 +CONECT 3633 3632 +CONECT 3642 3641 +CONECT 3643 3641 +CONECT 3644 3641 +CONECT 3635 3634 +CONECT 3636 3634 +CONECT 3638 3637 +CONECT 3639 3637 +CONECT 3640 3637 +CONECT 3628 3626 3629 3630 +CONECT 3646 3645 +CONECT 3881 3866 3882 3883 +CONECT 3866 3864 3867 3868 3881 +CONECT 3868 3866 3869 3870 3873 +CONECT 3877 3870 3878 3879 3880 +CONECT 3870 3868 3871 3872 3877 +CONECT 3873 3868 3874 3875 3876 +CONECT 3865 3864 +CONECT 3867 3866 +CONECT 3869 3868 +CONECT 3878 3877 +CONECT 3879 3877 +CONECT 3880 3877 +CONECT 3871 3870 +CONECT 3872 3870 +CONECT 3874 3873 +CONECT 3875 3873 +CONECT 3876 3873 +CONECT 3864 3862 3865 3866 +CONECT 3882 3881 +CONECT 4041 4031 4042 4043 +CONECT 4031 4029 4032 4033 4041 +CONECT 4033 4031 4034 4035 4037 +CONECT 4037 4033 4038 4039 4040 +CONECT 4030 4029 +CONECT 4032 4031 +CONECT 4034 4033 +CONECT 4036 4035 +CONECT 4038 4037 +CONECT 4039 4037 +CONECT 4040 4037 +CONECT 4029 4027 4030 4031 +CONECT 4042 4041 +CONECT 4043 4041 +CONECT 4035 4033 4036 +END diff --git a/src/bundles/mdanalysis/test-data/chimera_test.xtc b/src/bundles/mdanalysis/test-data/chimera_test.xtc new file mode 100644 index 0000000000..87200b60a2 Binary files /dev/null and b/src/bundles/mdanalysis/test-data/chimera_test.xtc differ diff --git a/src/bundles/mdanalysis/test-data/gly.data b/src/bundles/mdanalysis/test-data/gly.data new file mode 100644 index 0000000000..18576c75ee --- /dev/null +++ b/src/bundles/mdanalysis/test-data/gly.data @@ -0,0 +1,1428 @@ +LAMMPS data file via write_data, version 29 Aug 2024, timestep = 0, units = real + +432 atoms +10 atom types +289 bonds +6 bond types +155 angles +9 angle types +15 dihedrals +3 dihedral types +1 impropers +1 improper types + +-9.5 9.5 xlo xhi +-9.5 9.5 ylo yhi +-9.5 9.5 zlo zhi + +Atom Type Labels + +1 HB2 +2 HC +3 HT +4 CC +5 CT2 +6 NH3 +7 OC +8 OT +9 CLA +10 POT + +Masses + +1 1.008 +2 1.008 +3 1.008 +4 12.011 +5 12.011 +6 14.007 +7 15.999 +8 15.999 +9 35.45 +10 39.098 + +Pair Coeffs # lj/charmmfsw/coul/long + +1 0.028 2.38761 0.028 2.38761 +2 0.046 0.400014 0.046 0.400014 +3 0.046 0.400014 0.046 0.400014 +4 0.07 3.56359 0.07 3.56359 +5 0.056 3.58141 0.01 3.38542 +6 0.2 3.29633 0.2 3.29633 +7 0.12 3.02906 0.12 3.02906 +8 0.1521 3.15057 0.1521 3.15057 +9 0.15 4.04468 0.15 4.04468 +10 0.087 3.14265 0.087 3.14265 + +Bond Coeffs # harmonic + +1 200 1.522 +2 330 1.08 +3 450 0.9572 +4 200 1.48 +5 403 1.04 +6 525 1.26 + +Angle Coeffs # charmm + +1 50 109.5 0 0 +2 36 115 0 0 +3 30 109.5 20 2.074 +4 44 109.5 0 0 +5 55 104.52 0 0 +6 43.7 110 0 0 +7 51.5 107.5 0 0 +8 40 118 50 2.388 +9 100 124 70 2.225 + +Dihedral Coeffs # charmmfsw + +1 3.2 2 180 1 +2 0.05 6 180 1 +3 0.1 3 0 1 + +Improper Coeffs # harmonic + +1 96 0 + +Atoms # full + +1 1 6 -0.3 -1.1587945271 -0.2109265959 -0.0005048246 0 0 0 +4 1 2 0.33 -1.3049403953 -0.4922429365 -1.0076057164 0 0 0 +7 1 1 0.09 0.1304299063 1.1764246073 -0.8869841335 0 0 0 +8 1 4 0.34 1.3896129347 -0.2964859402 -0.0005914397 0 0 0 +10 1 7 -0.67 2.4868692521 0.3244781511 -0.0016736889 0 0 0 +20 4 8 -0.834 -7.4519920233 -1.6178358643 -2.2701594681 0 0 0 +21 4 3 0.417 -8.3610833113 -1.2660620407 -2.3288780894 0 0 0 +22 4 3 0.417 -7.6210665358 -2.5853903899 -2.2249682393 0 0 0 +23 5 8 -0.834 -6.6773868054 0.6176091137 -0.4871731659 0 0 0 +24 5 3 0.417 -6.4031119298 -0.2868703643 -0.2374936449 0 0 0 +25 5 3 0.417 -7.2231469341 0.4189061884 -1.2642951619 0 0 0 +32 8 8 -0.834 4.6824124298 -4.4134202037 -2.3540607179 0 0 0 +33 8 3 0.417 5.0144278992 -4.5305712443 -1.4391703864 0 0 0 +34 8 3 0.417 4.8541254764 -3.4804750096 -2.5139219656 0 0 0 +37 9 3 0.417 -6.3238098631 -2.2335397971 -0.6304864756 0 0 0 +41 11 8 -0.834 3.4949115718 4.2900750768 -2.9014773975 0 0 0 +42 11 3 0.417 2.9636823032 3.5005037425 -3.0472300928 0 0 0 +43 11 3 0.417 2.8198867605 4.9540639978 -2.6617862226 0 0 0 +56 16 8 -0.834 -7.4804798237 3.5917580025 -4.7281658324 0 0 0 +57 16 3 0.417 -7.4776950153 4.0347176733 -5.6066429317 0 0 0 +58 16 3 0.417 -7.5678140865 4.3603793844 -4.1487004239 0 0 0 +68 20 8 -0.834 4.6767093565 7.282276148 -1.9983252801 0 0 0 +69 20 3 0.417 4.2976495245 6.3935431831 -1.968605031 0 0 0 +70 20 3 0.417 5.5940702412 7.0279619321 -2.1569657495 0 0 0 +71 21 8 -0.834 6.4009100043 5.0858139764 -2.2085964853 0 0 0 +72 21 3 0.417 5.8523867244 4.4915692722 -2.7459485745 0 0 0 +73 21 3 0.417 6.3329849311 4.6445293549 -1.3314491628 0 0 0 +77 23 8 -0.834 1.7602603619 0.80952414 -3.8162272899 0 0 0 +78 23 3 0.417 0.907851935 0.522664463 -3.4478470174 0 0 0 +79 23 3 0.417 1.5940536592 0.8235138502 -4.7668096258 0 0 0 +80 24 8 -0.834 1.9363876726 0.0827501988 -6.9415916061 0 0 0 +81 24 3 0.417 2.8124477664 0.1062060232 -6.5110856814 0 0 0 +82 24 3 0.417 2.1234203695 -0.4647540916 -7.7139958903 0 0 0 +83 25 8 -0.834 5.3533732093 1.3164433744 -3.2742115169 0 0 0 +84 25 3 0.417 4.6315480491 1.483705174 -2.6545089515 0 0 0 +85 25 3 0.417 5.9112809925 0.6865451031 -2.7697801416 0 0 0 +89 27 8 -0.834 -3.4040124203 1.4202064287 -1.3956420012 0 0 0 +90 27 3 0.417 -4.2464623848 1.5184367125 -1.8351056953 0 0 0 +91 27 3 0.417 -2.9067996618 0.8714758638 -2.0493600041 0 0 0 +93 28 3 0.417 -1.4227231194 4.382199098 -0.0292291577 0 0 0 +101 31 8 -0.834 4.4333341889 0.0261716001 -5.5594491783 0 0 0 +102 31 3 0.417 4.5681624834 0.5254025031 -4.72725997 0 0 0 +103 31 3 0.417 5.0448848391 0.5368526382 -6.1388986448 0 0 0 +107 33 8 -0.834 1.901648606 6.4110990157 -2.3898501011 0 0 0 +108 33 3 0.417 2.3901540035 7.1899872065 -2.1139199597 0 0 0 +109 33 3 0.417 1.6696919517 6.635976672 -3.312884878 0 0 0 +113 35 8 -0.834 7.4134784548 -7.5533674691 -6.6532102881 0 0 0 +114 35 3 0.417 6.7146007217 -7.680228748 -5.9781653887 0 0 0 +115 35 3 0.417 8.2110061258 -7.6884585199 -6.1078716804 0 0 0 +140 44 8 -0.834 5.8666164834 1.6305890591 -7.1571749313 0 0 0 +141 44 3 0.417 5.2049549416 1.8721752805 -7.8104590168 0 0 0 +142 44 3 0.417 6.6896875327 1.7462747885 -7.6717279407 0 0 0 +143 45 8 -0.834 0.9546519277 -4.8428392335 -7.1018904203 0 0 0 +144 45 3 0.417 0.6352119161 -5.1036384068 -6.2174847689 0 0 0 +145 45 3 0.417 0.1086047879 -4.9530896014 -7.594183875 0 0 0 +149 47 8 -0.834 2.2455637714 -2.0824626465 -3.8291836953 0 0 0 +150 47 3 0.417 2.2939379939 -1.1117142809 -3.7434978465 0 0 0 +151 47 3 0.417 3.0972481578 -2.2984183578 -4.2221651957 0 0 0 +158 50 8 -0.834 -1.6927632481 -4.8543672022 -7.8668877438 0 0 0 +159 50 3 0.417 -2.168257835 -4.2137048024 -7.322083574 0 0 0 +160 50 3 0.417 -1.9057003633 -4.4609354999 -8.7400709286 0 0 0 +161 51 8 -0.834 -7.4513838709 -4.2829492335 -1.6785641113 0 0 0 +162 51 3 0.417 -7.3240698373 -4.4986004357 -0.7270475712 0 0 0 +163 51 3 0.417 -7.6850005471 -5.1460663765 -2.0317149808 0 0 0 +164 52 8 -0.834 -7.0948895339 -3.4041841531 -5.2504856706 0 0 0 +165 52 3 0.417 -6.314724497 -2.9751380981 -5.6285157323 0 0 0 +166 52 3 0.417 -7.8011874218 -2.9762685088 -5.7774625601 0 0 0 +170 54 8 -0.834 -4.8284116689 -2.7719609672 -2.3102669613 0 0 0 +171 54 3 0.417 -5.4898779779 -2.1648187639 -2.6819215317 0 0 0 +172 54 3 0.417 -5.2613987579 -3.6326740063 -2.4200406941 0 0 0 +173 55 8 -0.834 -1.8903449112 -2.8587621628 -4.9212971573 0 0 0 +174 55 3 0.417 -1.694369822 -1.991899642 -4.4845720558 0 0 0 +175 55 3 0.417 -2.2679350817 -2.5705489719 -5.7334829658 0 0 0 +179 57 8 -0.834 -3.023318799 -2.4624032325 -7.2635794865 0 0 0 +180 57 3 0.417 -3.9650938555 -2.23814206 -7.4576333107 0 0 0 +181 57 3 0.417 -2.5285089194 -1.7814724605 -7.7706832457 0 0 0 +182 58 8 -0.834 -5.0988689334 2.7545395663 -9.0877048401 0 0 0 +183 58 3 0.417 -4.4314579021 2.9812925799 -8.4266557056 0 0 0 +184 58 3 0.417 -5.8000234421 2.4182357092 -8.5169033341 0 0 0 +185 59 8 -0.834 -4.0613735458 -5.6697361328 -2.6098226089 0 0 0 +186 59 3 0.417 -4.570639238 -6.4372820028 -2.2744804329 0 0 0 +187 59 3 0.417 -3.9343870796 -5.9156802709 -3.5430882731 0 0 0 +191 61 8 -0.834 -0.3615706431 3.2870405934 -4.5164099759 0 0 0 +192 61 3 0.417 -0.715493378 2.400675696 -4.6535988259 0 0 0 +193 61 3 0.417 -0.4696907417 3.3768328 -3.5484118388 0 0 0 +197 63 8 -0.834 3.6368602816 -4.7059562969 -6.4823897668 0 0 0 +198 63 3 0.417 2.6718496406 -4.5470419765 -6.574952255 0 0 0 +199 63 3 0.417 3.9642328746 -3.8903066111 -6.0449181698 0 0 0 +203 65 8 -0.834 4.6911057333 -2.6403615425 -5.0622456454 0 0 0 +204 65 3 0.417 5.5872819502 -2.7676795616 -4.6966113388 0 0 0 +205 65 3 0.417 4.7285927065 -1.6982054199 -5.3409187069 0 0 0 +209 67 8 -0.834 2.0422616745 4.2297059191 -5.9399622725 0 0 0 +210 67 3 0.417 1.957230696 5.0502602215 -5.4338570159 0 0 0 +211 67 3 0.417 1.2594162386 3.7426418613 -5.6203137608 0 0 0 +218 70 8 -0.834 7.9973918345 6.1249345406 -4.3813496442 0 0 0 +219 70 3 0.417 7.4764875558 5.7454155755 -3.6583219447 0 0 0 +220 70 3 0.417 7.4895877718 5.8466330125 -5.1391801965 0 0 0 +224 72 8 -0.834 -2.1864814987 6.0565016427 -1.745054467 0 0 0 +225 72 3 0.417 -1.6696929776 6.8562867743 -1.9473473399 0 0 0 +226 72 3 0.417 -2.9622913636 6.4394351893 -1.3012192058 0 0 0 +227 73 8 -0.834 -6.7928409859 0.607595334 -7.2408044757 0 0 0 +228 73 3 0.417 -6.1514089389 1.1986102648 -6.7870333768 0 0 0 +229 73 3 0.417 -7.5752922844 0.7231970096 -6.6907504117 0 0 0 +230 74 8 -0.834 -1.3240359529 3.489137563 -1.8309065541 0 0 0 +231 74 3 0.417 -1.6782140345 4.4034660664 -1.9272856199 0 0 0 +232 74 3 0.417 -2.1288051466 2.9577829901 -1.7282113989 0 0 0 +239 77 8 -0.834 4.9414783118 4.8973122144 -6.2522240207 0 0 0 +240 77 3 0.417 5.5567036683 4.3278136422 -5.7413467896 0 0 0 +241 77 3 0.417 4.0855559002 4.5672763054 -5.9369906489 0 0 0 +248 80 8 -0.834 6.6302431762 3.4509235702 -4.5836208246 0 0 0 +249 80 3 0.417 6.2223977975 2.6449173745 -4.2074786524 0 0 0 +250 80 3 0.417 7.5735953536 3.2299166187 -4.5652043708 0 0 0 +254 82 8 -0.834 -1.8353168028 5.2975648651 -5.8205908438 0 0 0 +255 82 3 0.417 -1.2935597687 4.6131720076 -5.383362431 0 0 0 +256 82 3 0.417 -1.6012273813 6.1018107427 -5.3188900365 0 0 0 +257 83 8 -0.834 -5.2716180058 2.5819681217 -6.117406775 0 0 0 +258 83 3 0.417 -5.8864972354 2.8472469115 -5.407183559 0 0 0 +259 83 3 0.417 -4.8178356017 3.4262040556 -6.3044535576 0 0 0 +263 85 8 -0.834 3.536011069 -6.0738662779 -4.1186823082 0 0 0 +264 85 3 0.417 3.5267554947 -5.5998048415 -4.9722810264 0 0 0 +265 85 3 0.417 3.9040825338 -5.3829059673 -3.5174653709 0 0 0 +266 86 8 -0.834 1.4078444375 6.9084796217 -5.0424648801 0 0 0 +267 86 3 0.417 0.5100436273 7.295467084 -4.951818069 0 0 0 +268 86 3 0.417 1.5433423716 7.0064688053 -6.0030949363 0 0 0 +269 87 8 -0.834 0.406190916 -3.3717998166 -2.2690872473 0 0 0 +270 87 3 0.417 0.9955482228 -2.8543560459 -2.8588219254 0 0 0 +271 87 3 0.417 0.7964875757 -3.1229354288 -1.4165204322 0 0 0 +275 89 8 -0.834 1.3605980214 -6.7263736921 -2.5594156036 0 0 0 +276 89 3 0.417 1.5959786821 -6.2879679973 -1.7179808248 0 0 0 +277 89 3 0.417 2.1749621568 -6.5866962566 -3.0843635041 0 0 0 +278 90 8 -0.834 -1.1491686004 7.9004562483 -4.8444086099 0 0 0 +279 90 3 0.417 -1.6969236812 8.534011855 -5.3044965334 0 0 0 +280 90 3 0.417 -1.2084275524 8.2037244245 -3.9190097635 0 0 0 +281 91 8 -0.834 -2.8180888131 -5.4607621924 -5.1630216697 0 0 0 +282 91 3 0.417 -2.7441743829 -4.493407575 -5.1916477354 0 0 0 +283 91 3 0.417 -1.8644890169 -5.668133192 -5.1151696855 0 0 0 +290 94 8 -0.834 -4.1977170557 4.9508948252 -7.1718078887 0 0 0 +291 94 3 0.417 -3.3970379438 5.1093607157 -6.6336858175 0 0 0 +292 94 3 0.417 -3.9896647632 5.5000415906 -7.956183469 0 0 0 +293 95 8 -0.834 -5.7746126106 -1.9668791566 -7.6131566156 0 0 0 +294 95 3 0.417 -6.1726230893 -1.0713353391 -7.5319697124 0 0 0 +295 95 3 0.417 -6.3787625931 -2.4190782466 -8.2050907996 0 0 0 +299 97 8 -0.834 -6.6031910876 7.3212344143 -3.4190319696 0 0 0 +300 97 3 0.417 -7.4199533643 6.9286068884 -3.7628189786 0 0 0 +301 97 3 0.417 -6.1937954369 7.6548369948 -4.2391259301 0 0 0 +302 98 8 -0.834 1.311017692 6.6588222857 -7.8424602609 0 0 0 +303 98 3 0.417 0.4144317003 6.3092510883 -7.8689799811 0 0 0 +304 98 3 0.417 1.8161840361 5.8800691881 -8.1675034121 0 0 0 +305 99 8 -0.834 4.8345749008 6.513815152 -8.4743043548 0 0 0 +306 99 3 0.417 4.8440696143 5.9216815247 -7.6834806428 0 0 0 +307 99 3 0.417 5.7275386467 6.8707314322 -8.4474567869 0 0 0 +308 100 8 -0.834 2.4549329084 4.3217042985 -8.6901189208 0 0 0 +309 100 3 0.417 2.4189505616 4.118782939 -7.7320788888 0 0 0 +310 100 3 0.417 3.3533380721 4.0329965762 -8.9305780943 0 0 0 +317 103 8 -0.834 -0.7961050825 -0.661511091 -7.9061440905 0 0 0 +318 103 3 0.417 -0.2753923661 -0.6981186143 -8.7182536512 0 0 0 +319 103 3 0.417 -0.1606551517 -0.266454141 -7.2896633896 0 0 0 +338 110 8 -0.834 -7.0223654191 4.9489778383 -7.0505909988 0 0 0 +339 110 3 0.417 -6.0525532404 5.0767767741 -7.0885357446 0 0 0 +340 110 3 0.417 -7.3328804281 5.5181450574 -7.7587852087 0 0 0 +341 111 8 -0.834 -8.4556083668 8.2189076275 -0.199285927 0 0 0 +342 111 3 0.417 -8.2357185297 7.8314898485 -1.0308306767 0 0 0 +347 113 8 -0.834 7.7785368855 -2.4487347525 -6.6666415409 0 0 0 +348 113 3 0.417 7.6313682116 -1.9693780323 -7.5097985247 0 0 0 +349 113 3 0.417 7.4681577861 -3.3350616931 -6.9384995948 0 0 0 +350 114 8 -0.834 6.7905101471 -0.7330884823 -2.0289314522 0 0 0 +351 114 3 0.417 6.6339006994 -1.5865596037 -2.4728215591 0 0 0 +352 114 3 0.417 6.4542691355 -0.8916533152 -1.1194713718 0 0 0 +359 117 8 -0.834 7.2704104938 -4.9602587449 -7.6823155482 0 0 0 +360 117 3 0.417 7.3592984709 -5.8439555116 -7.2729963334 0 0 0 +361 117 3 0.417 6.789567556 -5.1681726362 -8.4791950758 0 0 0 +362 118 8 -0.834 7.0833491807 -3.0445725282 -3.6349495262 0 0 0 +363 118 3 0.417 7.2085163774 -4.0042725184 -3.5209810782 0 0 0 +364 118 3 0.417 7.8184458832 -2.8293714246 -4.2293833732 0 0 0 +374 122 8 -0.834 7.2069374809 -5.9322275801 -3.237411752 0 0 0 +375 122 3 0.417 6.6488197228 -5.7777399344 -2.4452445957 0 0 0 +376 122 3 0.417 6.685361199 -6.6203843167 -3.6994939041 0 0 0 +383 125 8 -0.834 -7.4808324353 -6.0959226932 -4.7396057161 0 0 0 +384 125 3 0.417 -8.2783527867 -6.0317880766 -4.1793575162 0 0 0 +385 125 3 0.417 -7.2680408598 -5.1496071509 -4.8875041257 0 0 0 +392 128 8 -0.834 -4.0758911572 7.2204466308 -0.0534069305 0 0 0 +404 132 8 -0.834 -5.4385409561 -7.975584106 -1.6709456762 0 0 0 +405 132 3 0.417 -5.9162289643 -8.5036350473 -2.3145681411 0 0 0 +406 132 3 0.417 -4.9143744692 -8.6737793315 -1.2201436005 0 0 0 +407 133 8 -0.834 -5.9013701489 -8.1506395041 -5.5910957367 0 0 0 +408 133 3 0.417 -5.4006145998 -7.6768996943 -6.2825378354 0 0 0 +409 133 3 0.417 -6.4687028142 -7.427606312 -5.2410419299 0 0 0 +410 134 8 -0.834 -0.90398941 -8.2971035899 -2.2075435759 0 0 0 +411 134 3 0.417 -0.0652885165 -7.8372564656 -2.4099043731 0 0 0 +412 134 3 0.417 -1.0237256312 -7.9869746492 -1.2913314175 0 0 0 +413 135 8 -0.834 4.2861909222 -7.6768377892 -0.1761769306 0 0 0 +414 135 3 0.417 4.6835916158 -6.9127214657 -0.6134047549 0 0 0 +415 135 3 0.417 4.3618234371 -8.3822814368 -0.8543101384 0 0 0 +416 136 8 -0.834 5.5755691174 -7.7413277482 -4.6318488175 0 0 0 +417 136 3 0.417 4.7804114001 -7.1790854245 -4.5289689966 0 0 0 +418 136 3 0.417 5.1845215759 -8.6184881295 -4.5416271346 0 0 0 +419 137 8 -0.834 -4.5035014385 -6.3878187996 -7.320510355 0 0 0 +420 137 3 0.417 -4.0583892111 -6.0302801404 -8.0950908594 0 0 0 +421 137 3 0.417 -3.9225730588 -6.0575817288 -6.616658884 0 0 0 +422 138 8 -0.834 -0.0636577305 -5.3703388465 -4.5386022409 0 0 0 +423 138 3 0.417 0.4053195771 -5.9297745157 -3.8858402176 0 0 0 +424 138 3 0.417 0.0978336826 -4.4872406418 -4.1710607883 0 0 0 +431 1 10 1 -2.3313255109 -3.5647649962 -2.3701101115 0 0 0 +432 2 9 -1 -1.5321789697 -0.4315111409 -3.0508281264 0 0 0 +2 1 2 0.33 -1.9670204728 0.3709515347 0.2931517436 0 0 0 +3 1 2 0.33 -1.039750185 -1.059222988 0.5873835079 0 0 0 +5 1 5 0.13 0.114831198 0.5593247274 0.0006832592 0 0 0 +6 1 1 0.09 0.1352015721 1.1301556842 0.9160624252 0 0 0 +9 1 7 -0.67 1.3083894457 -1.5555266745 0.0011901914 0 0 0 +11 1 8 -0.834 -5.1835761693 0.4222956038 3.2403505136 0 0 0 +12 1 3 0.417 -5.4984126998 -0.4291392904 3.5864228739 0 0 0 +13 1 3 0.417 -4.903618698 0.8599871748 4.0707950954 0 0 0 +14 2 8 -0.834 6.0502941819 3.9033230353 0.2809979533 0 0 0 +15 2 3 0.417 5.6872077728 3.1341766121 0.7463406542 0 0 0 +16 2 3 0.417 6.1716117239 4.5544736611 0.9915617396 0 0 0 +17 3 8 -0.834 -4.3850283144 4.8912716783 1.34255457 0 0 0 +18 3 3 0.417 -4.6195840227 3.9382531923 1.3286759345 0 0 0 +19 3 3 0.417 -3.4135546569 4.7893180568 1.338856628 0 0 0 +26 6 8 -0.834 0.7199737209 3.4628850596 1.9378778966 0 0 0 +27 6 3 0.417 1.3209563744 3.3766431176 1.1867560084 0 0 0 +28 6 3 0.417 1.3849045241 3.4851549447 2.6604179327 0 0 0 +29 7 8 -0.834 3.4337367061 -2.0033360358 1.5384552551 0 0 0 +30 7 3 0.417 3.2175054645 -2.9315213443 1.3895552121 0 0 0 +31 7 3 0.417 2.7870613784 -1.5733952937 0.9207455437 0 0 0 +35 9 8 -0.834 -6.0953123951 -1.9346219662 0.2693725712 0 0 0 +36 9 3 0.417 -5.3584180575 -2.5397844369 0.4896523594 0 0 0 +38 10 8 -0.834 -4.2902919349 -5.2556443979 3.728349765 0 0 0 +39 10 3 0.417 -4.7318816551 -4.6490541376 3.1195289874 0 0 0 +40 10 3 0.417 -4.9358700892 -5.2552929078 4.4726196525 0 0 0 +44 12 8 -0.834 -1.3509738789 2.315861564 3.5669880755 0 0 0 +45 12 3 0.417 -1.9367161206 2.9949837769 3.9584122404 0 0 0 +46 12 3 0.417 -0.7388684213 2.8605122681 3.0423527 0 0 0 +47 13 8 -0.834 5.7943141815 -5.0008274331 0.0299100428 0 0 0 +48 13 3 0.417 5.0741342483 -5.0054903978 0.6998744502 0 0 0 +49 13 3 0.417 6.4340651919 -4.4367373272 0.5012698005 0 0 0 +50 14 8 -0.834 -4.1803796373 -3.6157769763 1.262548824 0 0 0 +51 14 3 0.417 -3.6265127691 -2.9672501832 1.7412200233 0 0 0 +52 14 3 0.417 -3.5841524184 -4.3900731367 1.2061595971 0 0 0 +53 15 8 -0.834 -2.8356238255 4.3410791744 4.8450082447 0 0 0 +54 15 3 0.417 -2.7863091513 5.3035519889 4.7082188334 0 0 0 +55 15 3 0.417 -3.7871419455 4.2441136416 5.0410769017 0 0 0 +59 17 8 -0.834 6.3647234343 6.1362964234 2.1311547936 0 0 0 +60 17 3 0.417 5.4219778096 6.0675893136 2.4126671646 0 0 0 +61 17 3 0.417 6.4175929401 7.0798398073 1.8977455104 0 0 0 +62 18 8 -0.834 6.53943161 -5.7805182837 3.2043784734 0 0 0 +63 18 3 0.417 5.6384201786 -5.5565832427 2.9333412701 0 0 0 +64 18 3 0.417 6.6850275791 -6.6053338744 2.6985254161 0 0 0 +65 19 8 -0.834 -0.7821282831 -7.3651955024 0.4116256991 0 0 0 +66 19 3 0.417 -1.0600554247 -8.198107133 0.8442475559 0 0 0 +67 19 3 0.417 -1.4527040884 -6.75500681 0.7774114973 0 0 0 +74 22 8 -0.834 7.2620466637 3.5685912802 5.7462844047 0 0 0 +75 22 3 0.417 7.1848365944 3.0661630073 4.9055667022 0 0 0 +76 22 3 0.417 7.6669894412 4.3881722281 5.3985159688 0 0 0 +86 26 8 -0.834 4.9149012736 -1.1936591198 5.2056625728 0 0 0 +87 26 3 0.417 4.9334727952 -0.4788025861 5.8832949005 0 0 0 +88 26 3 0.417 4.1776865502 -0.8801351832 4.6432282569 0 0 0 +92 28 8 -0.834 -1.5717025818 4.5987339964 0.9067540868 0 0 0 +94 28 3 0.417 -0.7724076229 4.2045810254 1.3159758955 0 0 0 +95 29 8 -0.834 3.9533397011 5.7767890325 3.2598032812 0 0 0 +96 29 3 0.417 3.8586023007 6.0417954052 4.1890425764 0 0 0 +97 29 3 0.417 3.5166210809 4.9041123116 3.2720407881 0 0 0 +98 30 8 -0.834 -1.1399166855 5.0597225742 6.9937117256 0 0 0 +99 30 3 0.417 -1.9177116653 5.3451401203 7.4968497688 0 0 0 +100 30 3 0.417 -1.5701292075 4.6132062213 6.2419133239 0 0 0 +104 32 8 -0.834 -4.5924859308 0.9259415532 5.8993853618 0 0 0 +105 32 3 0.417 -4.566164829 1.6466920395 6.5579244328 0 0 0 +106 32 3 0.417 -5.5038877052 0.5988102378 6.0508470398 0 0 0 +110 34 8 -0.834 -3.7160823811 6.3308782834 7.492470352 0 0 0 +111 34 3 0.417 -3.2581500966 6.7356370885 6.7276694203 0 0 0 +112 34 3 0.417 -4.6176497866 6.3386223267 7.1500434365 0 0 0 +116 36 8 -0.834 -7.0937942773 2.4808230539 4.8196247531 0 0 0 +117 36 3 0.417 -7.8079919625 2.4380251605 4.1663508096 0 0 0 +118 36 3 0.417 -7.1699415253 1.6083814339 5.2476004298 0 0 0 +119 37 8 -0.834 -7.0145737884 6.8272605391 1.7041989137 0 0 0 +120 37 3 0.417 -6.3186080699 6.1590682472 1.7526622172 0 0 0 +121 37 3 0.417 -7.743842939 6.3996914099 2.1817291576 0 0 0 +122 38 8 -0.834 1.104639443 6.359018512 6.0092620967 0 0 0 +123 38 3 0.417 0.9877227669 7.0812141922 6.6373603971 0 0 0 +124 38 3 0.417 0.3977587032 5.7418037508 6.297663707 0 0 0 +125 39 8 -0.834 7.43286535 -1.7973191976 7.6309138536 0 0 0 +126 39 3 0.417 6.7739354221 -1.4992682847 6.9950511158 0 0 0 +127 39 3 0.417 7.894017964 -2.468082097 7.1385283913 0 0 0 +128 40 8 -0.834 -5.5337945542 4.4702231932 5.8046209283 0 0 0 +129 40 3 0.417 -5.3743476031 3.9676201223 6.6297849045 0 0 0 +130 40 3 0.417 -6.1467220575 3.840909139 5.358087095 0 0 0 +131 41 8 -0.834 -2.9831715546 -6.0911591098 1.4607533395 0 0 0 +132 41 3 0.417 -3.8103735929 -6.5517491717 1.2004804048 0 0 0 +133 41 3 0.417 -3.1595313658 -5.9840390986 2.4157085212 0 0 0 +134 42 8 -0.834 1.7371453974 -7.1147502993 5.5375957904 0 0 0 +135 42 3 0.417 1.9046502177 -7.4924029491 6.424516366 0 0 0 +136 42 3 0.417 0.8000025902 -7.3401051832 5.4095842004 0 0 0 +137 43 8 -0.834 4.9086438519 -3.8728785864 5.8453665213 0 0 0 +138 43 3 0.417 4.3065747151 -3.868975459 6.6196546942 0 0 0 +139 43 3 0.417 4.8942654172 -2.930501721 5.5700486695 0 0 0 +146 46 8 -0.834 -3.0045625277 -1.497073457 2.7558677292 0 0 0 +147 46 3 0.417 -3.6865876645 -1.8505554002 3.3717200275 0 0 0 +148 46 3 0.417 -3.0479770485 -0.5652271501 2.9999940245 0 0 0 +152 48 8 -0.834 1.4326598984 -2.1745853905 7.9773393716 0 0 0 +153 48 3 0.417 0.8094640521 -2.5049089187 8.6425627743 0 0 0 +154 48 3 0.417 2.1261983191 -2.8627342911 8.0096214679 0 0 0 +155 49 8 -0.834 -4.8313860309 -2.3805919562 4.6347486126 0 0 0 +156 49 3 0.417 -4.2085760201 -2.1173558964 5.3332555353 0 0 0 +157 49 3 0.417 -5.2708703911 -3.1525475328 5.0373121174 0 0 0 +167 53 8 -0.834 2.6121837554 -0.5079890174 3.7144172928 0 0 0 +168 53 3 0.417 2.8959263775 -0.8740891272 2.85237261 0 0 0 +169 53 3 0.417 2.1058120272 -1.2675239115 4.0689089747 0 0 0 +176 56 8 -0.834 3.7458661172 -4.9865207863 1.8383607833 0 0 0 +177 56 3 0.417 3.3160532124 -4.8791851611 2.7137215407 0 0 0 +178 56 3 0.417 3.011624394 -5.3639716479 1.3101239502 0 0 0 +188 60 8 -0.834 -0.8917352918 -3.2083746903 3.26371145 0 0 0 +189 60 3 0.417 -1.4842228788 -2.4408164436 3.1849015195 0 0 0 +190 60 3 0.417 -0.1108393464 -2.840942352 3.726812262 0 0 0 +194 62 8 -0.834 7.2068474426 2.2083808869 3.3687825763 0 0 0 +195 62 3 0.417 7.8919443936 1.9135644914 2.7338566074 0 0 0 +196 62 3 0.417 6.3943477028 2.0088866529 2.8717271784 0 0 0 +200 64 8 -0.834 1.4274991895 3.004696869 5.941084231 0 0 0 +201 64 3 0.417 0.6324386683 2.5367547774 6.2089535098 0 0 0 +202 64 3 0.417 1.6491607511 3.4977315049 6.7515131013 0 0 0 +206 66 8 -0.834 -4.4153866853 2.1690667945 1.2454432056 0 0 0 +207 66 3 0.417 -4.3732658943 1.7103718008 0.3950232998 0 0 0 +208 66 3 0.417 -4.6360568033 1.4557648859 1.8755265414 0 0 0 +212 68 8 -0.834 -7.2195266142 -0.0098148936 6.0741763371 0 0 0 +213 68 3 0.417 -7.1523905847 -0.6809871807 6.7618867632 0 0 0 +214 68 3 0.417 -7.9656898454 -0.3909400761 5.5483733195 0 0 0 +215 69 8 -0.834 3.8551166751 6.0922650981 6.0184448925 0 0 0 +216 69 3 0.417 2.8738274601 6.1001338007 6.015477695 0 0 0 +217 69 3 0.417 4.0338294969 6.2970427158 6.9659216285 0 0 0 +221 71 8 -0.834 4.9746669774 1.4360304772 1.4515157171 0 0 0 +222 71 3 0.417 4.0801504791 1.3065367381 1.0870771469 0 0 0 +223 71 3 0.417 5.3931831805 0.6162932901 1.1272092594 0 0 0 +233 75 8 -0.834 -0.3096420598 7.2579060985 3.7228371883 0 0 0 +234 75 3 0.417 -0.4641546807 8.0578263599 4.2667579298 0 0 0 +235 75 3 0.417 0.3835183333 6.8342753271 4.2599679331 0 0 0 +236 76 8 -0.834 2.8538705262 3.233341426 3.6364691461 0 0 0 +237 76 3 0.417 2.3758192587 3.1154105473 4.4933877349 0 0 0 +238 76 3 0.417 3.3675298569 2.4160282717 3.5885872982 0 0 0 +242 78 8 -0.834 6.3053073902 7.5803735391 6.019337784 0 0 0 +243 78 3 0.417 5.5082459435 7.0204857996 6.0485489845 0 0 0 +244 78 3 0.417 5.983064754 8.3498499689 5.5333178729 0 0 0 +245 79 8 -0.834 -6.03589052 -4.862865539 5.7392938102 0 0 0 +246 79 3 0.417 -6.6002795471 -4.3686175071 6.3604705292 0 0 0 +247 79 3 0.417 -6.1226773158 -5.7475514403 6.1641477011 0 0 0 +251 81 8 -0.834 -5.706975432 6.9916516971 4.7846764965 0 0 0 +252 81 3 0.417 -5.8312430343 6.0727647713 5.0725118363 0 0 0 +253 81 3 0.417 -6.5794458679 7.2110475611 4.4286446574 0 0 0 +260 84 8 -0.834 2.7748000341 -4.8983666632 4.4074615543 0 0 0 +261 84 3 0.417 3.5985845346 -4.7956440911 4.9231443414 0 0 0 +262 84 3 0.417 2.423429085 -5.7516901026 4.7572450447 0 0 0 +272 88 8 -0.834 1.3087260839 -2.6194500104 4.8605435661 0 0 0 +273 88 3 0.417 1.3199802277 -2.5504827322 5.8304534776 0 0 0 +274 88 3 0.417 1.7948119376 -3.4626295682 4.7085048136 0 0 0 +284 92 8 -0.834 7.4461206124 -4.8324770756 6.1505659761 0 0 0 +285 92 3 0.417 6.5310631524 -4.5190431551 5.9990279705 0 0 0 +286 92 3 0.417 7.6295855604 -5.2166679304 5.2815318599 0 0 0 +287 93 8 -0.834 5.7848403551 -1.1553786626 0.500390826 0 0 0 +288 93 3 0.417 4.8489143009 -1.3372913321 0.7348275199 0 0 0 +289 93 3 0.417 6.2121266241 -1.8784795974 1.0033419262 0 0 0 +296 96 8 -0.834 -5.4255200754 -7.256763578 0.993236424 0 0 0 +297 96 3 0.417 -5.5398294316 -7.3772875878 0.0233807999 0 0 0 +298 96 3 0.417 -5.6463681561 -8.1408477431 1.3089054845 0 0 0 +311 101 8 -0.834 4.7839412195 3.5310872172 6.872614966 0 0 0 +312 101 3 0.417 5.7115224931 3.5846389111 6.5599791173 0 0 0 +313 101 3 0.417 4.4017189803 4.2791152926 6.3788691296 0 0 0 +314 102 8 -0.834 -2.6635246189 -1.0386555261 5.8400594416 0 0 0 +315 102 3 0.417 -3.2290231846 -0.2444157432 5.9240342108 0 0 0 +316 102 3 0.417 -1.7864279485 -0.6125930723 5.6977309353 0 0 0 +320 104 8 -0.834 -2.4346524306 -3.5230660792 6.9220586385 0 0 0 +321 104 3 0.417 -2.1406152673 -4.0554483796 6.1584708995 0 0 0 +322 104 3 0.417 -2.4326576548 -2.6094197798 6.5673976065 0 0 0 +323 105 8 -0.834 -1.8249179424 -5.1811055936 4.8360834387 0 0 0 +324 105 3 0.417 -1.3712967544 -4.5717768457 4.2095786977 0 0 0 +325 105 3 0.417 -2.7312253185 -5.1942135974 4.4605025906 0 0 0 +326 106 8 -0.834 -0.3922435165 0.2887445528 5.1035535627 0 0 0 +327 106 3 0.417 0.5204855371 0.1990147661 4.7996973031 0 0 0 +328 106 3 0.417 -0.7217286124 1.02117567 4.5380608869 0 0 0 +329 107 8 -0.834 5.2360120433 0.7922280543 6.996345387 0 0 0 +330 107 3 0.417 4.8918918418 1.7014754257 6.9047285309 0 0 0 +331 107 3 0.417 6.1403530772 0.9608254647 7.3227858027 0 0 0 +332 108 8 -0.834 -0.9718116964 -7.6788825761 5.3741159956 0 0 0 +333 108 3 0.417 -1.2260477142 -6.7333772473 5.2362098445 0 0 0 +334 108 3 0.417 -1.8022107452 -8.0524017289 5.6990889956 0 0 0 +335 109 8 -0.834 3.1290008227 -4.3472809279 7.8759450169 0 0 0 +336 109 3 0.417 2.4258933176 -5.0118651546 7.8950732012 0 0 0 +337 109 3 0.417 3.562772409 -4.5365420603 8.7308622089 0 0 0 +343 111 3 0.417 -7.8709880131 7.7439691528 0.4056812736 0 0 0 +344 112 8 -0.834 7.9147226505 5.8815193861 4.3715366092 0 0 0 +345 112 3 0.417 7.4332769504 6.5029554765 4.9442767212 0 0 0 +346 112 3 0.417 7.3465918456 5.8693702556 3.5700001914 0 0 0 +353 115 8 -0.834 -7.5726967886 1.3310488122 1.9945242728 0 0 0 +354 115 3 0.417 -7.3139580111 1.3398523361 1.0460129409 0 0 0 +355 115 3 0.417 -6.6941790343 1.2949756706 2.4177681255 0 0 0 +356 116 8 -0.834 7.7236628869 1.7774359631 7.8243542839 0 0 0 +357 116 3 0.417 8.5652650701 1.3524085437 7.6321913228 0 0 0 +358 116 3 0.417 7.6902499257 2.4835086255 7.1414101918 0 0 0 +365 119 8 -0.834 7.036815113 -3.3030951234 1.8095071385 0 0 0 +366 119 3 0.417 7.7948057919 -2.7225631761 2.0379963453 0 0 0 +367 119 3 0.417 7.1764121717 -4.0399520701 2.4239331903 0 0 0 +368 120 8 -0.834 7.7098593609 -1.1616958766 4.7271096184 0 0 0 +369 120 3 0.417 6.7383269616 -1.1689456888 4.6503515657 0 0 0 +370 120 3 0.417 8.0036334852 -1.2681531988 3.8038225849 0 0 0 +371 121 8 -0.834 -7.4354702528 -3.8420221964 7.8893052723 0 0 0 +372 121 3 0.417 -7.2766872545 -4.3703964766 8.6807824551 0 0 0 +373 121 3 0.417 -8.2741503327 -4.242584221 7.5922482334 0 0 0 +377 123 8 -0.834 -6.8282740972 -4.8878697737 0.902470759 0 0 0 +378 123 3 0.417 -6.5310637552 -5.8024442688 1.0666246379 0 0 0 +379 123 3 0.417 -6.0458664332 -4.3814953725 1.1599387187 0 0 0 +380 124 8 -0.834 -8.0257921307 -1.4045430977 2.2053009086 0 0 0 +381 124 3 0.417 -7.385954324 -1.698722652 1.5265411559 0 0 0 +382 124 3 0.417 -7.9934920227 -0.4406375304 2.0736537418 0 0 0 +386 126 8 -0.834 -2.9924294051 7.1604825787 4.9831263828 0 0 0 +387 126 3 0.417 -3.9516923959 7.2463463901 4.7709139985 0 0 0 +388 126 3 0.417 -2.5646086091 7.3930297145 4.1521693493 0 0 0 +389 127 8 -0.834 2.2809585182 -8.0360160665 8.0291353349 0 0 0 +390 127 3 0.417 1.9519733064 -8.8153074524 8.5169265769 0 0 0 +391 127 3 0.417 2.9876971516 -7.751354574 8.6127344567 0 0 0 +393 128 3 0.417 -4.3882958437 6.3941604325 0.3757285761 0 0 0 +394 128 3 0.417 -3.3068760811 7.4234142519 0.5195929933 0 0 0 +395 129 8 -0.834 -1.7630828238 7.2671465915 1.4503123852 0 0 0 +396 129 3 0.417 -1.6457537112 6.3274753891 1.195268515 0 0 0 +397 129 3 0.417 -1.1725951991 7.2855329325 2.2371245774 0 0 0 +398 130 8 -0.834 1.8675371102 -6.2229318521 0.2265817447 0 0 0 +399 130 3 0.417 1.0101684538 -6.6554695854 0.4118842582 0 0 0 +400 130 3 0.417 2.4998879807 -6.962078465 0.2656445017 0 0 0 +401 131 8 -0.834 6.483875629 -8.0614683571 1.5354736507 0 0 0 +402 131 3 0.417 7.2101756487 -8.1775259034 0.9098713697 0 0 0 +403 131 3 0.417 5.7125058523 -7.9834139153 0.9588160663 0 0 0 +425 139 8 -0.834 -6.4489111117 -6.9865553955 7.4182190197 0 0 0 +426 139 3 0.417 -7.17708287 -7.641238314 7.5080295421 0 0 0 +427 139 3 0.417 -5.9849313495 -7.0698878338 8.2507286466 0 0 0 +428 140 8 -0.834 8.3859857677 8.3160877909 7.8981415231 0 0 0 +429 140 3 0.417 7.7033029825 8.1197303709 7.2352537887 0 0 0 +430 140 3 0.417 7.8822522831 8.7071252525 8.6311675412 0 0 0 + +Velocities + +1 0.00374898196394975 -0.0018485289088698948 -0.004820852100869144 +4 -0.00010229727593423469 -0.003002662277449262 0.010117315192075467 +7 -0.0061634042314464245 0.03175439254249939 0.033366669263592226 +8 -0.0005072000095643521 -0.006970434878756709 0.003672357058820277 +10 -0.003167249441389154 0.004263554409481753 0.0007544699253564462 +20 0.006835860323555374 0.009419099543385425 -0.00028417307290223344 +21 -0.0067103924448685464 0.008198379799032787 0.008992305373307303 +22 -0.02534196222468095 -0.007730974077315443 0.012188864132261376 +23 0.0006212120892713634 0.0017338925255594943 0.004257329246359077 +24 0.026538581630075275 0.0018409812646829314 -0.015456188520487968 +25 -0.0046489628087800485 0.009991211335301675 -0.010293067575806622 +32 0.004090706217863095 -0.0010166622766587371 -0.006553475318176229 +33 -0.007434293398379536 0.011430007950674285 -0.002349165809668944 +34 0.017108734682341833 0.020699927746784853 0.035478871087050876 +37 -0.001049890511222327 0.012880191672110856 0.0030126033631952057 +41 -0.0018093156654945754 0.0031182694319000642 -1.9014169807077173e-05 +42 -0.01275453946749933 -0.006259031459414959 -0.023490024227084204 +43 -0.012023905100248372 0.0007639928327902196 0.0018464429399839089 +56 -9.679104506315036e-05 0.0005688517998375766 0.001277435632476152 +57 0.017511411725509102 0.020758383563058553 0.0038127250564764744 +58 -0.002605795333983581 -0.014270230122377218 0.02063052697575617 +68 -0.002173335522249322 -0.004049048048052351 0.003042455917794537 +69 -0.021613961706022863 -0.016662101912649562 -0.00882564579372121 +70 -0.02478276425449332 -0.05200807755713488 0.00019131562595861066 +71 0.0048381535507562015 0.0004954640810931296 -0.005518474937727911 +72 0.009033842035764938 -0.015886834829384237 0.0236932269718773 +73 0.0072072330429382376 0.02042369895705208 0.006000077423308485 +77 0.00039183648589217785 0.0016851558223101718 0.0012244920374985045 +78 -0.0007643191416513555 -0.018982606352446325 0.002030596400670166 +79 -0.0008936751284666078 -0.013944650591078446 0.029303689030921322 +80 0.002307646654829959 -0.0017284750513577132 -0.0001706146637671137 +81 -0.027035480817968617 0.01703878829866724 -0.026628968060366326 +82 -0.005548270405806079 0.01674753435350362 0.004013535179492147 +83 -0.003298863988161248 0.00523352684423092 0.005035270941514849 +84 -0.015109280778102774 -0.008475877133788296 0.02186542181317862 +85 0.0069443107463096395 0.013427354407177301 -0.0013588556132794318 +89 -0.00030198234163046134 -0.001981605646742963 0.001235353946063222 +90 0.03451417674520331 0.0014083222237053757 -0.004704019251344225 +91 -6.84429298259257e-05 -0.0007591361970883747 -0.013193899305570113 +93 -0.026310575299601395 -0.009127226819399849 -0.026607772896044598 +101 -0.0018606269422599088 -0.0013761103364365662 0.0016510393701416443 +102 0.0011175464860973799 0.016978937283291383 0.01590841467572963 +103 -0.009090025225879024 0.00512305246480236 0.002001813095122268 +107 0.004088757288883565 -0.0011471275581355052 -0.004245944078698695 +108 -0.0011210828550810726 -0.010029121677350074 0.004255385755675854 +109 0.0064774444792570895 -0.011146255301396828 0.016351336326100863 +113 -0.001087552918985991 0.0036324061644145457 -0.006373927592388258 +114 -0.010058896951887369 -0.0009635655120940029 0.024250317355681596 +115 -0.012232101644949044 -0.014631943192512233 0.014711011087266133 +140 0.005588068589360145 0.007303733370314572 0.009845781090585638 +141 -0.01632909088566753 -0.0018918150154228666 0.018859248710969122 +142 -0.0074050497862160275 -0.019900047704653326 -0.009577389460852044 +143 0.006837589468784583 -0.002537115737526163 -0.0009625428119697267 +144 0.014246238672432751 -0.01239495353779001 0.02028523413734899 +145 0.008513650414228725 0.006869300930988606 0.015789754337441068 +149 -0.00038402430324208515 0.0002862523318495586 -0.0006777657078875938 +150 0.01691275058262515 0.03283594101473031 0.001350114994018249 +151 -0.01365242665130335 -0.02281660464830937 -0.003249564547987159 +158 -0.009332978875174942 0.0030383725548608236 -0.0004520600950083612 +159 0.023170715028136384 0.015757674849363617 0.006231630449354779 +160 0.014706417749262216 0.003936445814971121 0.013236090968087129 +161 0.00053192621816571 0.006123950597705645 0.0019516466130297394 +162 0.009777125909593424 0.02699908395473447 0.005419229377051064 +163 -0.00886333486643201 -0.014416258778284587 -0.028014947695977253 +164 -0.0019057149643282626 -0.008093646009894886 -0.002597615531021133 +165 0.010287714670496157 -0.025184529070351323 -0.005991322135858911 +166 0.005445318257194018 -0.0032034326686179795 0.006888889373824103 +170 0.0031132032840872318 -0.00381453760475163 0.0027940631304454637 +171 -0.011411592407158158 -0.007329042394828493 0.006248349149912771 +172 -0.009145688927800336 0.008353881967848106 0.014661335129813416 +173 -0.0014333014091263935 0.0005761402394427995 -0.0021566320208829693 +174 -0.0110046280557835 -0.03756184137669958 -0.00814020902349068 +175 -0.012260974430309138 -0.004931780392811453 -0.00621805583733801 +179 -0.007648586000732017 -0.0022631251080692007 0.006747436602015808 +180 -0.002447348190288289 0.009385172017932477 -0.0005629471848178414 +181 0.008291151160955803 -0.023383819055380853 -0.0028382125376512214 +182 0.002591719375495113 0.0007484978266011263 -0.0028268570030610804 +183 -0.0014169037699213725 0.0017673340344820931 -0.010943901209215864 +184 -0.012707972163307676 0.008538862293996672 0.003214486845233002 +185 -0.0010498107677355789 0.003119573991541528 -0.006603042632659048 +186 -0.016407379708879948 -0.022996208759833384 0.008790288983270066 +187 0.0013666545929062921 0.017444202421209323 0.01185083814760296 +191 -0.0013668490704876822 0.0009521844678049966 0.0047169732382100395 +192 -0.0003958599224001833 0.015783241315292566 -0.013187670528205027 +193 -0.01557406846930421 0.012677682185923677 -0.0059694388987590495 +197 0.0031922289026777486 -0.0007737823594744619 -0.00024099532989947637 +198 -0.00256474851182713 0.00746430354767795 0.026751690298144667 +199 0.01301734575180868 0.013222839351256711 -0.003486906468790393 +203 -0.0039411374417552495 0.009516653237038816 0.002725197522380503 +204 0.011271206459096328 0.012415831064398664 -0.002281045682153222 +205 -0.0021203585817180146 -0.01323367967168003 -0.026936960935947517 +209 -0.00027910316306506975 -0.0040877076127664265 0.0030099568276213025 +210 0.026793588595045815 -0.011675979826259317 -0.011250710785060262 +211 -0.013900994871206333 0.014998404993962218 0.014244087744472684 +218 0.00791288174533954 -5.375100091133218e-05 0.003059033142967333 +219 0.019333818498224284 0.01748545826386052 0.004753701567730869 +220 -0.023898910243390782 0.03264651192440556 -0.002128656414435998 +224 0.00029429595052907806 0.0037353583483939906 -0.0024098695979086877 +225 -0.01304992760033414 -0.01984844899784109 0.003959760891064826 +226 -0.0001058895954225466 -0.0028092763920220657 -0.003526622066600309 +227 0.005406981934857766 -0.0028358815765377695 -0.00463993147308981 +228 -0.004080897100629124 -0.006314284442394208 0.006915383465389141 +229 -0.005478587606226658 0.01583568554864 -0.030755802504609978 +230 -0.00842752140757885 -0.0018818249609492141 -0.005572101764369426 +231 0.01022746569063053 -0.02820306365708806 -0.028551749041563185 +232 0.009751889518660121 -0.01297611654661174 0.02982758169747427 +239 -0.002994344676147327 -0.002399763983402269 -0.0018531166453928632 +240 0.014507333559589348 -0.001896379543012812 -0.02051280362232527 +241 0.006962843337665435 -0.014345301704470704 0.00557414195368926 +248 0.004483824818418812 0.005618232457544304 0.004116625537766293 +249 0.0026786417014100753 0.013039373134250895 0.0038949291743406705 +250 0.008045349700950406 -0.029922111611601968 -0.0322340584851644 +254 0.00047466729765509216 -0.006299427762533993 0.000536760513329532 +255 -0.028726700807487678 -0.0024566943216599293 -0.03623843802518807 +256 0.027098356945621536 -0.0019751537562598346 -0.005820545583299193 +257 -0.005033723512857615 -0.0038923259802921334 -0.006833504570033965 +258 -0.019681550765288304 0.026913487293836025 0.005749172357089601 +259 -0.0013328252183482353 0.0070554969194717345 0.0027190084333551636 +263 0.00025502456982993645 0.0007553657649388024 0.00038391114087219067 +264 -0.007939379992709597 0.004240207004503304 0.018348254368449262 +265 0.01584092527635348 0.01089794047770312 0.00955219570285761 +266 0.0028833483509645465 0.004258337183553493 -0.0023818905776924588 +267 -0.013254395988029518 0.01291301231947223 0.029102145711893766 +268 0.031966648649677055 0.001937718158892309 -0.0019214786873856847 +269 0.0002362867004752357 0.003134683507483042 -0.008377848743856884 +270 -0.01104620154517362 -0.019198380771193263 -0.010658132907140046 +271 -0.008644543762752735 -0.01348259486582133 -0.0001472766376918967 +275 0.003455451628005973 0.0046441855895427075 0.0017110448462552379 +276 -0.007477129745229796 0.00311835456299161 -0.002728597407353664 +277 0.01391031502909842 0.0026979676396500507 0.025626124685738005 +278 -0.0032496201042702838 0.006241442509349665 -0.00019569624328933752 +279 -0.012390981509766813 -0.011903015242660893 -0.009755365885186575 +280 -0.01062452761759019 -0.0007571511071414797 0.0031978148035409536 +281 -0.0023410100295146188 0.002960473747416346 -0.008943932809264156 +282 0.0035988001181078044 0.005781795846049666 0.024473468449477297 +283 0.010851780020898934 -0.008399815751459842 -0.020387507604413744 +290 0.0020119890869614346 0.0016133474084677015 -0.0006640358820610232 +291 0.016062028863114513 -0.009380602673900704 0.020200991581283686 +292 0.024412521209604125 0.0267493726566118 -0.016463436241451638 +293 0.0021847607100270883 -0.0026668514513599286 -0.0009564261256577625 +294 0.02750075399066286 -0.013992678407098712 -0.05511319678493451 +295 0.01413692374784377 0.0019316765517361373 -0.03423903098813621 +299 0.000955517541185592 -0.0021267193535787644 -0.0034138726046186946 +300 0.010888966103037946 -0.0116267320928908 -0.013026601209232 +301 -0.012621767164166025 0.0072658899256679964 0.007884701957346474 +302 0.0021013851400617503 0.0026632160030449514 0.000732848219205515 +303 -0.01973669353621067 -0.003863291353006237 0.010391763878436646 +304 0.01873794397794948 -0.0015950605116369207 -0.022649959032918214 +305 0.0032405467886461674 -0.001081802119658234 -0.001782586589390405 +306 -0.011001087343564666 -0.02398941393471595 0.01614874001957627 +307 -0.0005743652099949217 0.01663825535848105 0.005666379377687141 +308 -0.00017398994514325185 0.0005243856975993608 -0.004738908477680903 +309 -0.020537141050445476 -0.01157427560681831 -0.02087426695420093 +310 -0.029658321795754953 -0.008444548072488236 0.0036915671685321936 +317 0.0006913870975434427 -0.00025046232320899523 0.00324658779200383 +318 0.0018208313017809231 -0.0004748219527064603 0.007194744724181616 +319 -0.00907208246999673 -0.019822994635025813 0.0052333174225902895 +338 0.002449116440504883 -0.0019079390746971619 0.003032090871368167 +339 -0.012883264956875334 0.011493767303978329 0.009189156115799508 +340 0.0002636363833878597 0.0018390775124726068 0.004834713167686688 +341 -0.005629556277175675 -0.0031357108440856524 0.002292892087790963 +342 -0.011966993714818231 -0.020056981112264116 -0.010695870170688753 +347 0.0012273100270685543 -0.0018174868030124663 -0.0013177012040675724 +348 -0.013885144737294422 0.017366064272616555 -0.014934212249292284 +349 0.0021326888450412464 0.00884320885461112 -0.0011847451816327957 +350 0.0038341761649638797 -0.0046902901000526135 0.0016219230946125495 +351 -0.01542825584873185 0.007275948486811968 -0.03389394207938989 +352 -0.023218411353657337 -0.015188161244538437 -0.001586610922951385 +359 -0.0034505732353896177 -0.0043899083697380116 -0.0016117471714878183 +360 -0.0014153993024701506 -0.014418641305003555 0.008910014428581067 +361 0.0017083714866774871 -0.005405970842669669 0.03093312764785299 +362 -0.0027235892577002164 0.0004224591144655228 0.006729712542294677 +363 0.0021754764799319123 0.021391849959829328 0.007284195913008127 +364 0.0005913946461567418 -0.0007822567771706319 -0.011215041700920345 +374 -0.006777687176205733 -0.0019197195079772198 -0.004415709813996281 +375 -0.012628838430633336 0.0014761314637918238 -0.0068419350277904075 +376 0.011641672944785766 0.004051011394194064 0.01453174531144531 +383 -0.0013779022359582808 -0.004953216862831243 -0.0031988719785387212 +384 -0.037306548199750114 -0.013828461701627688 -0.017132097538596326 +385 0.03205923893596688 0.0008199489822034576 0.020235285812622933 +392 -0.0002578952850697109 -0.0016357012796972704 0.0037589908811126085 +404 0.0007977649193859104 -0.0037072850436824407 0.001504265443581071 +405 0.006255899592677212 -0.0002849042226740155 -0.005157249217635591 +406 -0.008784560311448628 -0.04193239772440344 -0.04332964354783808 +407 -0.00012823462338075264 0.000564653621739074 -0.008239625124832142 +408 -0.00587656991392388 -0.010988545466898274 0.011838957297788437 +409 -0.0019285118895198384 0.009784263952454682 0.007801354716579091 +410 0.005318532681871184 0.008750130878278122 6.642115549344388e-05 +411 -0.011469912573702067 -0.006973110428453708 -0.03861955269559568 +412 -0.0044939729129604205 0.013036800527310986 0.0055120240381223784 +413 -0.002006714276273661 -0.003941891250387509 0.0028714414097832084 +414 -0.019087548467133234 0.0037388911742807086 0.02362505596481079 +415 -0.009842872655674113 0.0037471275808074805 0.010070541235984514 +416 0.0030768687609382755 -0.004211963959764967 -0.0006617442800444705 +417 -0.009777541245051015 0.010423389129135511 -0.015391623917772003 +418 -0.0026916673522611794 0.017875566907627236 -0.017737235911540784 +419 0.0027923235789230182 0.001044217273529013 -0.0002742886287262003 +420 0.0008732866537132538 -0.02392825069211719 -0.000701571832587821 +421 0.007424323842818165 0.004720851992072452 -0.01579502348685589 +422 -0.001120272100677233 -0.002123671555997469 -0.0005140942355228374 +423 0.02870186295396007 -0.015904966541433897 0.005321000159821169 +424 0.0063496419437480125 0.013274244229434587 0.0019361553655257878 +431 -0.00316117672100399 -0.004116492335599886 0.005434714193144032 +432 -0.0006639995787658693 0.0014466916677018924 0.0026305864317657988 +2 0.004691911124953022 -0.0031869860369662926 0.007731533218910689 +3 0.040750020007990814 0.010151449271939533 0.004490137547261727 +5 0.002058766456696088 0.003990330974611331 0.007774166198043137 +6 -0.0034788332580662426 0.002425715113128471 -0.008794694103937057 +9 -0.006803084799439078 -0.007526978344805504 0.0006162503641875314 +11 0.0008691928931875379 -0.00021180702729209962 0.00617067658739457 +12 0.0009396169305631198 -0.01312666169351615 0.0009838240429797455 +13 0.023382527705727692 0.021408827259695052 -0.004141960143258233 +14 0.006275905730685737 0.0014611308627676494 0.0021463593763653417 +15 -0.015599063046239287 0.01621706727781465 0.005261498009388705 +16 0.009901864491926069 0.004621998453957212 0.005597070517301522 +17 0.00018618778902426412 -0.002542329580376712 -0.00054237073482871 +18 0.014438626335945639 -0.009042510730756712 0.0012929554468151827 +19 -0.00963422106406734 0.012756035764341839 -0.0070623151137925765 +26 -0.002237555429806895 -0.004612203045889276 -0.0018585461045306166 +27 0.014617447085966519 -0.008981798642737298 0.01397642836120153 +28 -0.022356398654527987 0.0006363296212921655 0.004858991560374488 +29 0.008724138117645901 -0.0018730256794629078 0.003145580249420506 +30 -0.032724767501524 0.003325644273934844 0.0025538986593002795 +31 -0.012558688736958175 -0.026808297882990235 -0.017231903970495534 +35 0.0006114724578433307 -0.0031330430338194497 -0.0023331191102738363 +36 -0.009712742824374636 0.016583002886006417 0.015610158123628435 +38 0.0007890256919800404 -0.003098691605952769 -0.001633460224854777 +39 0.01483521903095959 0.002150695410392768 -0.03185530890297985 +40 0.009132679462232013 -0.020851856764498047 0.007119271945131413 +44 -0.0010550281190075618 0.006182388455152162 -0.004774735056182062 +45 -0.01798211281490116 0.01584626872665833 -0.0048876563568400755 +46 -0.024505244701344284 -0.02254061593730778 0.04411391961765374 +47 -0.0012405778732011241 -0.0029570456405350913 -0.0011429971794868453 +48 -0.010849857308704419 -0.0020675349218128715 0.010482021705619068 +49 -0.0012729064259260037 0.003557648731676799 -0.010285588021792013 +50 -0.002476947358284938 -0.0004178724251519523 -0.0029026830874211017 +51 -0.010470281748764217 0.009915930279654706 0.003220415779023362 +52 -0.021891225353364952 -0.0023860023604913004 0.003561954362746877 +53 -0.005535449489331817 0.0003208018408981272 0.0014420551872243181 +54 -0.014188583389078597 0.012701226186645282 -0.01720243149570266 +55 -0.03872831971672054 -0.004106850172520479 0.01574197541352107 +59 0.00029257888430994546 0.006208604145157257 0.003361189606076645 +60 0.030379046190619166 0.013892327632183806 0.0022266327995291908 +61 -0.01845256943771792 0.0006135832502627857 0.015540574343435178 +62 -0.006586328300167454 -0.0026116620921308588 0.004130425716457384 +63 0.018184683027804103 -0.01803509358491661 -0.024396949749572412 +64 0.011925641849026239 -0.0002783787965674822 0.0005965730683863816 +65 0.003135607134525904 -0.006096357919124371 0.005579713870459633 +66 -0.01402936159866288 -0.012387253115580131 -0.0026660274206583225 +67 0.0030745763387056545 0.00586030429322116 -0.0020783569447717816 +74 0.00271549721290975 -0.0032277092488143173 0.003594039456838038 +75 0.005828896570694723 -0.003129527839694695 0.03921692233937614 +76 -0.023452963295801224 0.018097506906097096 -0.015730020875916545 +86 -0.0007955663192646121 0.0009789122507522926 0.008626644900162982 +87 -0.003947561794279804 -0.00848074011963635 -0.0021510456224764912 +88 -0.0005116248296735429 -0.002329365962270903 0.007684526769263264 +92 -0.003322659931238393 0.00025760744999588477 -0.0027600078772305513 +94 -0.0099847869387664 -0.016368200112747963 -0.00994332407525862 +95 -0.006819886382900337 -0.008125040056003976 0.0006015109858981898 +96 -0.031656587975195445 -0.00013841230726369767 -0.005949349763964551 +97 0.009606705016106823 0.00022107110412057624 0.006298311910083811 +98 -3.0631417851509516e-05 -0.0025032844170780263 -0.0033949882069124315 +99 -0.019270593902028527 0.0026128209117595924 0.03962340782780375 +100 -0.01880767831868266 0.01783799783941277 -0.007177371669660442 +104 -0.0010384642311390049 -0.0034269999018707578 -0.005741396300895849 +105 -0.0013069827738544327 0.03465554331402265 0.004731003595100837 +106 0.014316827548795034 -0.01957952458594236 0.013007326417665109 +110 0.00041744840149328025 -0.0015530625317351193 0.001969728870991438 +111 -0.0008883389983359097 0.0037577940102882287 0.005168286595375786 +112 -0.0076725097870167635 -0.013157067942183808 0.019760245555190726 +116 -0.0003389643333771971 0.006553828584389982 -0.0005106702181266515 +117 0.01235295675891826 0.02590036170614175 0.02093631159277951 +118 -0.007686171945504481 -0.02593286184788191 -0.00092461761285463 +119 -0.0036804779274052304 0.0014684059866402978 -0.0020424528553026726 +120 -0.002881143632265433 -0.005179695064331121 -0.021283488850335208 +121 -0.034296359145819945 -0.04507973780626778 0.006364329074767244 +122 -0.0038096118640843276 -0.0007761608014159048 0.0025537644987738478 +123 0.015230157996133701 0.026147314593512175 -0.02131269822991501 +124 0.00012876937930041734 -0.007084881641801879 0.03589725055024309 +125 -0.0035786585266712463 -0.0014605050423050214 -0.0022035118996196305 +126 -0.014738471907362159 -0.007760849762909696 -0.009770156348044874 +127 0.0022169292673566944 -0.04235407312695008 0.028496443027621277 +128 -0.0039801517446659655 0.0016983376347005155 0.0027937503155689614 +129 0.007879925535968044 -0.01573293637917368 -0.010607281471688636 +130 -0.004680661976852618 0.007563735176528803 0.01669976899742861 +131 -0.002342579642628702 0.001679814796778188 -0.0028915597162297237 +132 0.01701342939876133 0.014229977784448108 -0.02599573699710434 +133 0.023078792759279373 -0.035144255244648044 0.011805116238876739 +134 0.0004344430783310597 0.0023122516790217346 -0.005682043683360164 +135 -0.018268721974685723 -0.01952163350886626 -0.015138098970586053 +136 -0.0032637266441135353 0.013874085718208027 0.015768485863243982 +137 0.0027971017120955633 -0.001031606803817447 0.0009626282947124256 +138 0.009221510682954018 -0.007896354271193538 -0.009769121127442108 +139 -0.00773907326370311 0.01953915228446248 -0.010658588218622716 +146 0.0009426526644154327 0.0017511153598863826 -0.0014013080446767506 +147 0.017105808889729082 -0.012944602235081277 0.005817274187355687 +148 0.004757726069803987 0.010586987154661087 0.001890551551077982 +152 0.000879704180160261 0.0004749467569581032 -0.003753710043070937 +153 -0.014809413931422096 0.0027572134392877075 0.014324015025176128 +154 0.031050783260650815 -0.016306978232856345 -0.021558167157853154 +155 0.0006644806984473493 -0.0005848941514232529 -0.004346601261971509 +156 0.020548337208134607 0.00604637320342016 -0.04483377137297259 +157 -0.008047746039736087 0.018613922448499725 -0.01858413203999518 +167 0.004294647310807194 -0.010434033920230705 0.00281412029356864 +168 0.0038314102534592535 0.003287914517286492 0.0368969315737876 +169 0.003122343498449991 -0.009437826742600004 -0.00778255727669587 +176 -0.0001330798122453139 -0.0037757903828269197 0.005522704715996255 +177 0.0012286476866938427 -0.014896162158818943 -0.0004648713400194927 +178 -0.00790332712879499 -0.006894001884838226 -0.01767393610162839 +188 -0.005046473555537889 -0.0019078290999610555 -0.0046827073232813005 +189 -0.009613417530380785 0.013121961314626887 -0.009817366475352165 +190 -0.021042065856264627 0.011643757560882843 0.0029710375689543543 +194 0.0023866256635290566 0.003101141479308761 -0.0005296484273872394 +195 0.01596236523627129 -0.010376384360927833 -0.013078001272838704 +196 0.02201668378974498 -0.000599148928274754 0.0012869936517331878 +200 0.009645175866084784 0.000734456900960603 0.004076667710825759 +201 -0.01641971281751923 -0.013915267083777438 0.011641783295570222 +202 -0.011045327607277626 0.012726203761564107 -0.01991507428318619 +206 2.993670561832611e-05 0.001921193341507227 0.0018896666855750944 +207 0.016053904379405858 -0.00264196443247827 0.008323628378429102 +208 -0.0006011788192929092 -0.017556757305905203 0.008910094708847231 +212 -0.008478685697349594 -0.0028991960485242295 0.004297083030444386 +213 0.0024299478371152643 0.02615059520232249 0.019474342914872766 +214 0.03074500046270727 -0.02769929715945029 -0.034545391461645654 +215 0.003288937186482178 0.002814965661278661 -0.005782474698321358 +216 -0.0014472693021192644 -0.0038540765027337298 -0.010897029251166358 +217 -0.0135706854407006 -0.027779730085327366 -0.009314000603986178 +221 0.00011574977497137123 0.004050047802853784 -0.00271753869958431 +222 0.005969690623472402 0.021993791782228964 0.030584618665682434 +223 0.007902562018375347 -0.04012063073704905 0.02711458093846557 +233 -0.0047665865673487415 0.0024864359240807706 0.0032178132096438447 +234 0.010906615366676068 0.010787746125499325 0.03525066500306913 +235 0.009766192606677555 -0.033350395360731006 -0.006494499292054378 +236 0.001533917000277871 0.002495210054133162 0.0017569555522865816 +237 0.017557026442193476 0.009596995985686958 -0.010414480425293467 +238 0.013012290192041708 0.021221127333578844 0.007912641716884165 +242 -0.00023732694418760868 -0.0006118092636495259 -0.0025510527909699955 +243 0.009793173651077937 -0.01603495639265586 -0.027372425257960332 +244 0.03889678528741809 0.007521704218835808 -0.013239057155411843 +245 0.002477262470537868 0.003939427096397523 -0.000452331449768729 +246 -0.005542654790777392 -0.012194783597382538 -0.010410607511029924 +247 0.02644849157227709 -0.008280103044696504 0.003098659295522575 +251 0.0006150811684581546 -0.0010544093593981175 -0.0002890219767676706 +252 0.010882432016004785 -0.020942518795293446 0.05407266724741379 +253 -0.006058246914362397 0.02243303930208415 -0.017382060269548805 +260 -0.0004762700289458612 0.0012647368775999908 0.003579233431991026 +261 -0.005507285770963053 0.004734755226820524 0.010450068495585642 +262 -0.013797173851172692 -0.0205453450665359 0.011462006379110492 +272 -0.0015940362677869422 0.001271636464081512 -0.0008283684561079527 +273 0.012239679721405135 -0.0203279946673647 0.012241679458898794 +274 0.0007358754863757295 0.002703908333502488 -0.02212882950328088 +284 -0.002097726412391243 0.002277000683113644 -0.006716146028091796 +285 -0.00877414977708422 -0.006762032539009606 -0.025687241390606734 +286 -0.004430207258396101 0.006120856694573605 0.014804374548387348 +287 0.006262349178239609 0.008805698756588856 -0.003933645103693355 +288 0.028174748015219034 -0.0033513687183814008 -0.004673830632777661 +289 -0.011410988777460034 0.008931819826215319 0.01086589630280897 +296 0.006337549367744032 0.0016657519062862351 0.0002545585093663087 +297 -0.004160629345483325 -0.006948395580452587 0.021714064291375325 +298 0.023513909004697887 -0.03838155905053369 0.016632123142406165 +311 -0.0033551740669716724 0.001942880976811492 0.0028418463759455957 +312 -0.006090935558802398 -0.0049945888293295 0.0032101135172998853 +313 0.031050703261351134 -0.019612309358360128 -0.004950088435857581 +314 -4.8906996516877875e-05 -0.003336293401944897 -0.00024630639566771675 +315 0.015296530294827314 -0.0027269767913630696 -0.006050736697285029 +316 -0.009215588076066622 -0.0009382578989825599 0.012295935997465243 +320 -0.0045297063195490275 -0.0014716367318794053 0.0017522115455301393 +321 -0.013682880878533012 -0.019091542942411156 -0.026079549108976696 +322 0.02386996895743066 0.008912591829829696 0.016114490897767026 +323 -0.005504884990125062 0.0063582114917756505 0.0006647004442100974 +324 0.013314711655863933 0.002214603426380757 0.026284576548155185 +325 -0.015891802968259292 -0.004342616878295835 -0.016054700373213583 +326 0.0036745540764900053 -0.0009317110939331977 7.206522762230902e-05 +327 -0.015636460508904104 -0.010749989120829053 -0.019076024166889437 +328 -0.002664397048510282 -0.0006877172082219761 -0.007515315264653316 +329 0.0033610911256682988 0.0038228889774348978 0.0004986466187063235 +330 0.03122714294355883 0.02558160072778539 -0.019255938689397754 +331 -0.0018390686401626077 -0.017810375295345536 0.005672354358483567 +332 0.0014721923661665441 -0.00046303962307452535 0.0005370975311376447 +333 0.0073500311919550915 -0.009672512633064977 -0.0004171455650808909 +334 0.01524057260321727 0.026930044987215317 -0.016534950411858266 +335 -0.000455377825824745 0.0051758084083693996 0.0018722317380698826 +336 0.02047226172239068 -0.01008968964760517 -0.016587229398324847 +337 -0.024692236847791663 0.009366309875103779 -0.0181559591382341 +343 -0.01507592048499542 0.00925528047299134 0.0007799831991023814 +344 0.003876249680036449 -0.0008271188800865399 -0.005452561004324696 +345 0.013043167683763034 -0.0072739439292229605 -0.017444234112771313 +346 2.8309347423666306e-05 -0.012610926921783039 0.046533160702030264 +353 0.005345005823752857 -0.0009988605947475891 0.00689172452765268 +354 -0.011440116900976481 -0.0033891191759060067 -0.004754425253933144 +355 -0.0015292017107154433 0.003309682744892842 0.009717404488527101 +356 -0.0015348740547696037 -0.004280149453292133 0.0038993953041346987 +357 0.011368806842072643 0.011912975319792473 0.021006156910299046 +358 0.006230399793384985 0.02600737052559124 -0.010568054986561656 +365 0.00483492938781005 0.007346494927678505 -0.004605420824561873 +366 0.011510177656243762 0.010225109218089622 0.005478613834588185 +367 0.0006210380331694226 0.0039805692615767245 -0.006143764878844107 +368 2.652876083350229e-05 0.0005452257751184415 0.007277300070365902 +369 -0.020656365979889044 -0.00681451916478896 -0.025209809314993042 +370 -0.01329162627297861 0.021595942916393284 -0.026855239747795974 +371 -0.00289914469421822 0.0001117418957157284 -0.003205880325041055 +372 -0.010445321101422213 0.006584324615861225 0.019506147022472317 +373 0.018658893689469234 -0.008040686821178363 0.02071984844106052 +377 0.0005254664774781517 -0.0022361051385451666 0.0027368157816390674 +378 0.017881555296358827 0.03989745400513736 0.00216246086668889 +379 -0.002821361601905136 -0.042040065727813845 -0.006015687492761993 +380 0.0027769190445680963 0.007729231255547769 0.0008098180114002704 +381 0.004594468266511058 0.011059498163551547 0.012761552870293945 +382 0.029977233516441253 -0.027998888786246238 0.012525969251532586 +386 0.002175575319417609 0.0016607814209525804 -0.0013086051395466939 +387 0.023703247843189827 -0.006952935332732147 -0.00843349762115674 +388 -0.012114585406878419 -0.031219613888080425 -0.005171005742978807 +389 0.0021234898621814166 0.008575206596549409 0.000936469986074014 +390 -0.006526120600515066 0.011719066277616449 -0.016155595597870227 +391 0.011866833815270627 -0.024238376623255915 -0.02774753562538497 +393 -0.011380852983334033 -0.05083198598549751 0.009829003233091261 +394 -0.009284651664908345 -0.0017462929338630776 0.000520100078736652 +395 -0.0018677136279818944 0.005183662809284558 -0.002509682188593865 +396 0.020554929578277443 0.009895922762993333 0.002902265632306291 +397 -0.006102553170560213 -0.01074390698075217 6.379296465384688e-05 +398 0.0033288131495653166 0.0005443117017064374 0.003639080656397746 +399 -0.0004792646748170753 0.011674371879561822 -0.01659020145585552 +400 0.007848326945020556 0.02061821577175821 -0.023809105279656708 +401 -0.001953090999381703 0.006377734018101534 0.0024008104554490064 +402 -0.024104893727586757 -0.016600604251052926 -0.02725299652115119 +403 -0.004490893892337113 -0.0014502400567079703 -0.010637018564198514 +425 -0.001851943504708886 -0.0019472270229948876 -0.006322372121373507 +426 -0.01836206714379712 -0.013348633573981873 -0.0018029881023766427 +427 0.028465795108958934 -0.012132902262126282 -0.00036788417445831554 +428 -0.004147073442439536 -0.004849039123918 -0.0057535050142133995 +429 -0.01857068983621897 0.015879259009043724 -0.009224575615715457 +430 0.0044031527780680965 0.01325285267102409 -0.014301169214779304 + +Bonds + +1 5 1 2 +2 5 1 3 +3 5 1 4 +4 4 1 5 +5 6 8 9 +6 6 8 10 +7 3 20 21 +8 3 20 22 +9 3 23 24 +10 3 23 25 +11 3 32 33 +12 3 32 34 +13 3 41 42 +14 3 41 43 +15 3 56 57 +16 3 56 58 +17 3 68 69 +18 3 68 70 +19 3 71 72 +20 3 71 73 +21 3 77 78 +22 3 77 79 +23 3 80 81 +24 3 80 82 +25 3 83 84 +26 3 83 85 +27 3 89 90 +28 3 89 91 +29 3 101 102 +30 3 101 103 +31 3 107 108 +32 3 107 109 +33 3 113 114 +34 3 113 115 +35 3 140 141 +36 3 140 142 +37 3 143 144 +38 3 143 145 +39 3 149 150 +40 3 149 151 +41 3 158 159 +42 3 158 160 +43 3 161 162 +44 3 161 163 +45 3 164 165 +46 3 164 166 +47 3 170 171 +48 3 170 172 +49 3 173 174 +50 3 173 175 +51 3 179 180 +52 3 179 181 +53 3 182 183 +54 3 182 184 +55 3 185 186 +56 3 185 187 +57 3 191 192 +58 3 191 193 +59 3 197 198 +60 3 197 199 +61 3 203 204 +62 3 203 205 +63 3 209 210 +64 3 209 211 +65 3 218 219 +66 3 218 220 +67 3 224 225 +68 3 224 226 +69 3 227 228 +70 3 227 229 +71 3 230 231 +72 3 230 232 +73 3 239 240 +74 3 239 241 +75 3 248 249 +76 3 248 250 +77 3 254 255 +78 3 254 256 +79 3 257 258 +80 3 257 259 +81 3 263 264 +82 3 263 265 +83 3 266 267 +84 3 266 268 +85 3 269 270 +86 3 269 271 +87 3 275 276 +88 3 275 277 +89 3 278 279 +90 3 278 280 +91 3 281 282 +92 3 281 283 +93 3 290 291 +94 3 290 292 +95 3 293 294 +96 3 293 295 +97 3 299 300 +98 3 299 301 +99 3 302 303 +100 3 302 304 +101 3 305 306 +102 3 305 307 +103 3 308 309 +104 3 308 310 +105 3 317 318 +106 3 317 319 +107 3 338 339 +108 3 338 340 +109 3 341 342 +110 3 341 343 +111 3 347 348 +112 3 347 349 +113 3 350 351 +114 3 350 352 +115 3 359 360 +116 3 359 361 +117 3 362 363 +118 3 362 364 +119 3 374 375 +120 3 374 376 +121 3 383 384 +122 3 383 385 +123 3 392 393 +124 3 392 394 +125 3 404 405 +126 3 404 406 +127 3 407 408 +128 3 407 409 +129 3 410 411 +130 3 410 412 +131 3 413 414 +132 3 413 415 +133 3 416 417 +134 3 416 418 +135 3 419 420 +136 3 419 421 +137 3 422 423 +138 3 422 424 +139 2 5 6 +140 2 5 7 +141 1 5 8 +142 3 11 12 +143 3 11 13 +144 3 14 15 +145 3 14 16 +146 3 17 18 +147 3 17 19 +148 3 26 27 +149 3 26 28 +150 3 29 30 +151 3 29 31 +152 3 35 36 +153 3 35 37 +154 3 38 39 +155 3 38 40 +156 3 44 45 +157 3 44 46 +158 3 47 48 +159 3 47 49 +160 3 50 51 +161 3 50 52 +162 3 53 54 +163 3 53 55 +164 3 59 60 +165 3 59 61 +166 3 62 63 +167 3 62 64 +168 3 65 66 +169 3 65 67 +170 3 74 75 +171 3 74 76 +172 3 86 87 +173 3 86 88 +174 3 92 93 +175 3 92 94 +176 3 95 96 +177 3 95 97 +178 3 98 99 +179 3 98 100 +180 3 104 105 +181 3 104 106 +182 3 110 111 +183 3 110 112 +184 3 116 117 +185 3 116 118 +186 3 119 120 +187 3 119 121 +188 3 122 123 +189 3 122 124 +190 3 125 126 +191 3 125 127 +192 3 128 129 +193 3 128 130 +194 3 131 132 +195 3 131 133 +196 3 134 135 +197 3 134 136 +198 3 137 138 +199 3 137 139 +200 3 146 147 +201 3 146 148 +202 3 152 153 +203 3 152 154 +204 3 155 156 +205 3 155 157 +206 3 167 168 +207 3 167 169 +208 3 176 177 +209 3 176 178 +210 3 188 189 +211 3 188 190 +212 3 194 195 +213 3 194 196 +214 3 200 201 +215 3 200 202 +216 3 206 207 +217 3 206 208 +218 3 212 213 +219 3 212 214 +220 3 215 216 +221 3 215 217 +222 3 221 222 +223 3 221 223 +224 3 233 234 +225 3 233 235 +226 3 236 237 +227 3 236 238 +228 3 242 243 +229 3 242 244 +230 3 245 246 +231 3 245 247 +232 3 251 252 +233 3 251 253 +234 3 260 261 +235 3 260 262 +236 3 272 273 +237 3 272 274 +238 3 284 285 +239 3 284 286 +240 3 287 288 +241 3 287 289 +242 3 296 297 +243 3 296 298 +244 3 311 312 +245 3 311 313 +246 3 314 315 +247 3 314 316 +248 3 320 321 +249 3 320 322 +250 3 323 324 +251 3 323 325 +252 3 326 327 +253 3 326 328 +254 3 329 330 +255 3 329 331 +256 3 332 333 +257 3 332 334 +258 3 335 336 +259 3 335 337 +260 3 344 345 +261 3 344 346 +262 3 353 354 +263 3 353 355 +264 3 356 357 +265 3 356 358 +266 3 365 366 +267 3 365 367 +268 3 368 369 +269 3 368 370 +270 3 371 372 +271 3 371 373 +272 3 377 378 +273 3 377 379 +274 3 380 381 +275 3 380 382 +276 3 386 387 +277 3 386 388 +278 3 389 390 +279 3 389 391 +280 3 395 396 +281 3 395 397 +282 3 398 399 +283 3 398 400 +284 3 401 402 +285 3 401 403 +286 3 425 426 +287 3 425 427 +288 3 428 429 +289 3 428 430 + +Angles + +1 4 2 1 3 +2 4 2 1 4 +3 3 2 1 5 +4 4 3 1 4 +5 3 3 1 5 +6 3 4 1 5 +7 8 5 8 9 +8 8 5 8 10 +9 9 9 8 10 +10 5 21 20 22 +11 5 24 23 25 +12 5 33 32 34 +13 5 42 41 43 +14 5 57 56 58 +15 5 69 68 70 +16 5 72 71 73 +17 5 78 77 79 +18 5 81 80 82 +19 5 84 83 85 +20 5 90 89 91 +21 5 102 101 103 +22 5 108 107 109 +23 5 114 113 115 +24 5 141 140 142 +25 5 144 143 145 +26 5 150 149 151 +27 5 159 158 160 +28 5 162 161 163 +29 5 165 164 166 +30 5 171 170 172 +31 5 174 173 175 +32 5 180 179 181 +33 5 183 182 184 +34 5 186 185 187 +35 5 192 191 193 +36 5 198 197 199 +37 5 204 203 205 +38 5 210 209 211 +39 5 219 218 220 +40 5 225 224 226 +41 5 228 227 229 +42 5 231 230 232 +43 5 240 239 241 +44 5 249 248 250 +45 5 255 254 256 +46 5 258 257 259 +47 5 264 263 265 +48 5 267 266 268 +49 5 270 269 271 +50 5 276 275 277 +51 5 279 278 280 +52 5 282 281 283 +53 5 291 290 292 +54 5 294 293 295 +55 5 300 299 301 +56 5 303 302 304 +57 5 306 305 307 +58 5 309 308 310 +59 5 318 317 319 +60 5 339 338 340 +61 5 342 341 343 +62 5 348 347 349 +63 5 351 350 352 +64 5 360 359 361 +65 5 363 362 364 +66 5 375 374 376 +67 5 384 383 385 +68 5 393 392 394 +69 5 405 404 406 +70 5 408 407 409 +71 5 411 410 412 +72 5 414 413 415 +73 5 417 416 418 +74 5 420 419 421 +75 5 423 422 424 +76 7 1 5 6 +77 7 1 5 7 +78 6 1 5 8 +79 2 6 5 7 +80 1 6 5 8 +81 1 7 5 8 +82 5 12 11 13 +83 5 15 14 16 +84 5 18 17 19 +85 5 27 26 28 +86 5 30 29 31 +87 5 36 35 37 +88 5 39 38 40 +89 5 45 44 46 +90 5 48 47 49 +91 5 51 50 52 +92 5 54 53 55 +93 5 60 59 61 +94 5 63 62 64 +95 5 66 65 67 +96 5 75 74 76 +97 5 87 86 88 +98 5 93 92 94 +99 5 96 95 97 +100 5 99 98 100 +101 5 105 104 106 +102 5 111 110 112 +103 5 117 116 118 +104 5 120 119 121 +105 5 123 122 124 +106 5 126 125 127 +107 5 129 128 130 +108 5 132 131 133 +109 5 135 134 136 +110 5 138 137 139 +111 5 147 146 148 +112 5 153 152 154 +113 5 156 155 157 +114 5 168 167 169 +115 5 177 176 178 +116 5 189 188 190 +117 5 195 194 196 +118 5 201 200 202 +119 5 207 206 208 +120 5 213 212 214 +121 5 216 215 217 +122 5 222 221 223 +123 5 234 233 235 +124 5 237 236 238 +125 5 243 242 244 +126 5 246 245 247 +127 5 252 251 253 +128 5 261 260 262 +129 5 273 272 274 +130 5 285 284 286 +131 5 288 287 289 +132 5 297 296 298 +133 5 312 311 313 +134 5 315 314 316 +135 5 321 320 322 +136 5 324 323 325 +137 5 327 326 328 +138 5 330 329 331 +139 5 333 332 334 +140 5 336 335 337 +141 5 345 344 346 +142 5 354 353 355 +143 5 357 356 358 +144 5 366 365 367 +145 5 369 368 370 +146 5 372 371 373 +147 5 378 377 379 +148 5 381 380 382 +149 5 387 386 388 +150 5 390 389 391 +151 5 396 395 397 +152 5 399 398 400 +153 5 402 401 403 +154 5 426 425 427 +155 5 429 428 430 + +Dihedrals + +1 3 2 1 5 6 +2 3 2 1 5 7 +3 3 2 1 5 8 +4 3 3 1 5 6 +5 3 3 1 5 7 +6 3 3 1 5 8 +7 3 4 1 5 6 +8 3 4 1 5 7 +9 3 4 1 5 8 +10 1 1 5 8 9 +11 1 1 5 8 10 +12 2 6 5 8 9 +13 2 6 5 8 10 +14 2 7 5 8 9 +15 2 7 5 8 10 + +Impropers + +1 1 8 5 10 9 diff --git a/src/bundles/mdanalysis/test-data/gly.dump b/src/bundles/mdanalysis/test-data/gly.dump new file mode 100644 index 0000000000..d9f07efd6f --- /dev/null +++ b/src/bundles/mdanalysis/test-data/gly.dump @@ -0,0 +1,1764 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +432 +ITEM: BOX BOUNDS pp pp pp +-9.5000000000000000e+00 9.5000000000000000e+00 +-9.5000000000000000e+00 9.5000000000000000e+00 +-9.5000000000000000e+00 9.5000000000000000e+00 +ITEM: ATOMS id type mol x y z +1 6 1 -1.15879 -0.210927 -0.000504825 +4 2 1 -1.30494 -0.492243 -1.00761 +20 8 4 -7.45199 -1.61784 -2.27016 +21 3 4 -8.36108 -1.26606 -2.32888 +22 3 4 -7.62107 -2.58539 -2.22497 +24 3 5 -6.40311 -0.28687 -0.237494 +37 3 9 -6.32381 -2.23354 -0.630486 +158 8 50 -1.69276 -4.85437 -7.86689 +159 3 50 -2.16826 -4.2137 -7.32208 +160 3 50 -1.9057 -4.46094 -8.74007 +161 8 51 -7.45138 -4.28295 -1.67856 +162 3 51 -7.32407 -4.4986 -0.727048 +163 3 51 -7.685 -5.14607 -2.03171 +164 8 52 -7.09489 -3.40418 -5.25049 +165 3 52 -6.31472 -2.97514 -5.62852 +166 3 52 -7.80119 -2.97627 -5.77746 +170 8 54 -4.82841 -2.77196 -2.31027 +171 3 54 -5.48988 -2.16482 -2.68192 +172 3 54 -5.2614 -3.63267 -2.42004 +173 8 55 -1.89034 -2.85876 -4.9213 +174 3 55 -1.69437 -1.9919 -4.48457 +175 3 55 -2.26794 -2.57055 -5.73348 +179 8 57 -3.02332 -2.4624 -7.26358 +180 3 57 -3.96509 -2.23814 -7.45763 +181 3 57 -2.52851 -1.78147 -7.77068 +185 8 59 -4.06137 -5.66974 -2.60982 +186 3 59 -4.57064 -6.43728 -2.27448 +187 3 59 -3.93439 -5.91568 -3.54309 +281 8 91 -2.81809 -5.46076 -5.16302 +282 3 91 -2.74417 -4.49341 -5.19165 +283 3 91 -1.86449 -5.66813 -5.11517 +293 8 95 -5.77461 -1.96688 -7.61316 +294 3 95 -6.17262 -1.07134 -7.53197 +295 3 95 -6.37876 -2.41908 -8.20509 +317 8 103 -0.796105 -0.661511 -7.90614 +318 3 103 -0.275392 -0.698119 -8.71825 +319 3 103 -0.160655 -0.266454 -7.28966 +383 8 125 -7.48083 -6.09592 -4.73961 +384 3 125 -8.27835 -6.03179 -4.17936 +385 3 125 -7.26804 -5.14961 -4.8875 +404 8 132 -5.43854 -7.97558 -1.67095 +405 3 132 -5.91623 -8.50364 -2.31457 +406 3 132 -4.91437 -8.67378 -1.22014 +407 8 133 -5.90137 -8.15064 -5.5911 +408 3 133 -5.40061 -7.6769 -6.28254 +409 3 133 -6.4687 -7.42761 -5.24104 +410 8 134 -0.903989 -8.2971 -2.20754 +411 3 134 -0.0652885 -7.83726 -2.4099 +412 3 134 -1.02373 -7.98697 -1.29133 +419 8 137 -4.5035 -6.38782 -7.32051 +420 3 137 -4.05839 -6.03028 -8.09509 +421 3 137 -3.92257 -6.05758 -6.61666 +422 8 138 -0.0636577 -5.37034 -4.5386 +431 10 1 -2.33133 -3.56476 -2.37011 +432 9 2 -1.53218 -0.431511 -3.05083 +8 4 1 1.38961 -0.296486 -0.00059144 +32 8 8 4.68241 -4.41342 -2.35406 +33 3 8 5.01443 -4.53057 -1.43917 +34 3 8 4.85413 -3.48048 -2.51392 +82 3 24 2.12342 -0.464754 -7.714 +113 8 35 7.41348 -7.55337 -6.65321 +114 3 35 6.7146 -7.68023 -5.97817 +115 3 35 8.21101 -7.68846 -6.10787 +143 8 45 0.954652 -4.84284 -7.10189 +144 3 45 0.635212 -5.10364 -6.21748 +145 3 45 0.108605 -4.95309 -7.59418 +149 8 47 2.24556 -2.08246 -3.82918 +150 3 47 2.29394 -1.11171 -3.7435 +151 3 47 3.09725 -2.29842 -4.22217 +197 8 63 3.63686 -4.70596 -6.48239 +198 3 63 2.67185 -4.54704 -6.57495 +199 3 63 3.96423 -3.89031 -6.04492 +203 8 65 4.69111 -2.64036 -5.06225 +204 3 65 5.58728 -2.76768 -4.69661 +205 3 65 4.72859 -1.69821 -5.34092 +263 8 85 3.53601 -6.07387 -4.11868 +264 3 85 3.52676 -5.5998 -4.97228 +265 3 85 3.90408 -5.38291 -3.51747 +269 8 87 0.406191 -3.3718 -2.26909 +270 3 87 0.995548 -2.85436 -2.85882 +271 3 87 0.796488 -3.12294 -1.41652 +275 8 89 1.3606 -6.72637 -2.55942 +276 3 89 1.59598 -6.28797 -1.71798 +277 3 89 2.17496 -6.5867 -3.08436 +347 8 113 7.77854 -2.44873 -6.66664 +348 3 113 7.63137 -1.96938 -7.5098 +349 3 113 7.46816 -3.33506 -6.9385 +350 8 114 6.79051 -0.733088 -2.02893 +351 3 114 6.6339 -1.58656 -2.47282 +352 3 114 6.45427 -0.891653 -1.11947 +359 8 117 7.27041 -4.96026 -7.68232 +360 3 117 7.3593 -5.84396 -7.273 +361 3 117 6.78957 -5.16817 -8.4792 +362 8 118 7.08335 -3.04457 -3.63495 +363 3 118 7.20852 -4.00427 -3.52098 +364 3 118 7.81845 -2.82937 -4.22938 +374 8 122 7.20694 -5.93223 -3.23741 +375 3 122 6.64882 -5.77774 -2.44524 +376 3 122 6.68536 -6.62038 -3.69949 +413 8 135 4.28619 -7.67684 -0.176177 +414 3 135 4.68359 -6.91272 -0.613405 +415 3 135 4.36182 -8.38228 -0.85431 +416 8 136 5.57557 -7.74133 -4.63185 +417 3 136 4.78041 -7.17909 -4.52897 +418 3 136 5.18452 -8.61849 -4.54163 +423 3 138 0.40532 -5.92977 -3.88584 +424 3 138 0.0978337 -4.48724 -4.17106 +23 8 5 -6.67739 0.617609 -0.487173 +25 3 5 -7.22315 0.418906 -1.2643 +56 8 16 -7.48048 3.59176 -4.72817 +57 3 16 -7.4777 4.03472 -5.60664 +58 3 16 -7.56781 4.36038 -4.1487 +89 8 27 -3.40401 1.42021 -1.39564 +90 3 27 -4.24646 1.51844 -1.83511 +91 3 27 -2.9068 0.871476 -2.04936 +93 3 28 -1.42272 4.3822 -0.0292292 +182 8 58 -5.09887 2.75454 -9.0877 +183 3 58 -4.43146 2.98129 -8.42666 +184 3 58 -5.80002 2.41824 -8.5169 +191 8 61 -0.361571 3.28704 -4.51641 +192 3 61 -0.715493 2.40068 -4.6536 +193 3 61 -0.469691 3.37683 -3.54841 +224 8 72 -2.18648 6.0565 -1.74505 +225 3 72 -1.66969 6.85629 -1.94735 +226 3 72 -2.96229 6.43944 -1.30122 +227 8 73 -6.79284 0.607595 -7.2408 +228 3 73 -6.15141 1.19861 -6.78703 +229 3 73 -7.57529 0.723197 -6.69075 +230 8 74 -1.32404 3.48914 -1.83091 +231 3 74 -1.67821 4.40347 -1.92729 +232 3 74 -2.12881 2.95778 -1.72821 +254 8 82 -1.83532 5.29756 -5.82059 +255 3 82 -1.29356 4.61317 -5.38336 +256 3 82 -1.60123 6.10181 -5.31889 +257 8 83 -5.27162 2.58197 -6.11741 +258 3 83 -5.8865 2.84725 -5.40718 +259 3 83 -4.81784 3.4262 -6.30445 +278 8 90 -1.14917 7.90046 -4.84441 +279 3 90 -1.69692 8.53401 -5.3045 +280 3 90 -1.20843 8.20372 -3.91901 +290 8 94 -4.19772 4.95089 -7.17181 +291 3 94 -3.39704 5.10936 -6.63369 +292 3 94 -3.98966 5.50004 -7.95618 +299 8 97 -6.60319 7.32123 -3.41903 +300 3 97 -7.41995 6.92861 -3.76282 +301 3 97 -6.1938 7.65484 -4.23913 +338 8 110 -7.02237 4.94898 -7.05059 +339 3 110 -6.05255 5.07678 -7.08854 +340 3 110 -7.33288 5.51815 -7.75879 +341 8 111 -8.45561 8.21891 -0.199286 +342 3 111 -8.23572 7.83149 -1.03083 +392 8 128 -4.07589 7.22045 -0.0534069 +7 1 1 0.13043 1.17642 -0.886984 +10 7 1 2.48687 0.324478 -0.00167369 +41 8 11 3.49491 4.29008 -2.90148 +42 3 11 2.96368 3.5005 -3.04723 +43 3 11 2.81989 4.95406 -2.66179 +68 8 20 4.67671 7.28228 -1.99833 +69 3 20 4.29765 6.39354 -1.96861 +70 3 20 5.59407 7.02796 -2.15697 +71 8 21 6.40091 5.08581 -2.2086 +72 3 21 5.85239 4.49157 -2.74595 +73 3 21 6.33298 4.64453 -1.33145 +77 8 23 1.76026 0.809524 -3.81623 +78 3 23 0.907852 0.522664 -3.44785 +79 3 23 1.59405 0.823514 -4.76681 +80 8 24 1.93639 0.0827502 -6.94159 +81 3 24 2.81245 0.106206 -6.51109 +83 8 25 5.35337 1.31644 -3.27421 +84 3 25 4.63155 1.48371 -2.65451 +85 3 25 5.91128 0.686545 -2.76978 +101 8 31 4.43333 0.0261716 -5.55945 +102 3 31 4.56816 0.525403 -4.72726 +103 3 31 5.04488 0.536853 -6.1389 +107 8 33 1.90165 6.4111 -2.38985 +108 3 33 2.39015 7.18999 -2.11392 +109 3 33 1.66969 6.63598 -3.31288 +140 8 44 5.86662 1.63059 -7.15717 +141 3 44 5.20495 1.87218 -7.81046 +142 3 44 6.68969 1.74627 -7.67173 +209 8 67 2.04226 4.22971 -5.93996 +210 3 67 1.95723 5.05026 -5.43386 +211 3 67 1.25942 3.74264 -5.62031 +218 8 70 7.99739 6.12493 -4.38135 +219 3 70 7.47649 5.74542 -3.65832 +220 3 70 7.48959 5.84663 -5.13918 +239 8 77 4.94148 4.89731 -6.25222 +240 3 77 5.5567 4.32781 -5.74135 +241 3 77 4.08556 4.56728 -5.93699 +248 8 80 6.63024 3.45092 -4.58362 +249 3 80 6.2224 2.64492 -4.20748 +250 3 80 7.5736 3.22992 -4.5652 +266 8 86 1.40784 6.90848 -5.04246 +267 3 86 0.510044 7.29547 -4.95182 +268 3 86 1.54334 7.00647 -6.00309 +302 8 98 1.31102 6.65882 -7.84246 +303 3 98 0.414432 6.30925 -7.86898 +304 3 98 1.81618 5.88007 -8.1675 +305 8 99 4.83457 6.51382 -8.4743 +306 3 99 4.84407 5.92168 -7.68348 +307 3 99 5.72754 6.87073 -8.44746 +308 8 100 2.45493 4.3217 -8.69012 +309 3 100 2.41895 4.11878 -7.73208 +310 3 100 3.35334 4.033 -8.93058 +3 2 1 -1.03975 -1.05922 0.587384 +12 3 1 -5.49841 -0.429139 3.58642 +35 8 9 -6.09531 -1.93462 0.269373 +36 3 9 -5.35842 -2.53978 0.489652 +38 8 10 -4.29029 -5.25564 3.72835 +39 3 10 -4.73188 -4.64905 3.11953 +40 3 10 -4.93587 -5.25529 4.47262 +50 8 14 -4.18038 -3.61578 1.26255 +51 3 14 -3.62651 -2.96725 1.74122 +52 3 14 -3.58415 -4.39007 1.20616 +65 8 19 -0.782128 -7.3652 0.411626 +66 3 19 -1.06006 -8.19811 0.844248 +67 3 19 -1.4527 -6.75501 0.777411 +131 8 41 -2.98317 -6.09116 1.46075 +132 3 41 -3.81037 -6.55175 1.20048 +133 3 41 -3.15953 -5.98404 2.41571 +146 8 46 -3.00456 -1.49707 2.75587 +147 3 46 -3.68659 -1.85056 3.37172 +148 3 46 -3.04798 -0.565227 2.99999 +155 8 49 -4.83139 -2.38059 4.63475 +156 3 49 -4.20858 -2.11736 5.33326 +157 3 49 -5.27087 -3.15255 5.03731 +188 8 60 -0.891735 -3.20837 3.26371 +189 3 60 -1.48422 -2.44082 3.1849 +190 3 60 -0.110839 -2.84094 3.72681 +212 8 68 -7.21953 -0.00981489 6.07418 +213 3 68 -7.15239 -0.680987 6.76189 +214 3 68 -7.96569 -0.39094 5.54837 +245 8 79 -6.03589 -4.86287 5.73929 +246 3 79 -6.60028 -4.36862 6.36047 +247 3 79 -6.12268 -5.74755 6.16415 +296 8 96 -5.42552 -7.25676 0.993236 +297 3 96 -5.53983 -7.37729 0.0233808 +298 3 96 -5.64637 -8.14085 1.30891 +314 8 102 -2.66352 -1.03866 5.84006 +315 3 102 -3.22902 -0.244416 5.92403 +316 3 102 -1.78643 -0.612593 5.69773 +320 8 104 -2.43465 -3.52307 6.92206 +321 3 104 -2.14062 -4.05545 6.15847 +322 3 104 -2.43266 -2.60942 6.5674 +323 8 105 -1.82492 -5.18111 4.83608 +324 3 105 -1.3713 -4.57178 4.20958 +325 3 105 -2.73123 -5.19421 4.4605 +332 8 108 -0.971812 -7.67888 5.37412 +333 3 108 -1.22605 -6.73338 5.23621 +334 3 108 -1.80221 -8.0524 5.69909 +371 8 121 -7.43547 -3.84202 7.88931 +372 3 121 -7.27669 -4.3704 8.68078 +373 3 121 -8.27415 -4.24258 7.59225 +377 8 123 -6.82827 -4.88787 0.902471 +378 3 123 -6.53106 -5.80244 1.06662 +379 3 123 -6.04587 -4.3815 1.15994 +380 8 124 -8.02579 -1.40454 2.2053 +381 3 124 -7.38595 -1.69872 1.52654 +382 3 124 -7.99349 -0.440638 2.07365 +425 8 139 -6.44891 -6.98656 7.41822 +426 3 139 -7.17708 -7.64124 7.50803 +427 3 139 -5.98493 -7.06989 8.25073 +9 7 1 1.30839 -1.55553 0.00119019 +29 8 7 3.43374 -2.00334 1.53846 +30 3 7 3.21751 -2.93152 1.38956 +31 3 7 2.78706 -1.5734 0.920746 +47 8 13 5.79431 -5.00083 0.02991 +48 3 13 5.07413 -5.00549 0.699874 +49 3 13 6.43407 -4.43674 0.50127 +62 8 18 6.53943 -5.78052 3.20438 +63 3 18 5.63842 -5.55658 2.93334 +64 3 18 6.68503 -6.60533 2.69853 +86 8 26 4.9149 -1.19366 5.20566 +87 3 26 4.93347 -0.478803 5.88329 +88 3 26 4.17769 -0.880135 4.64323 +125 8 39 7.43287 -1.79732 7.63091 +126 3 39 6.77394 -1.49927 6.99505 +127 3 39 7.89402 -2.46808 7.13853 +134 8 42 1.73715 -7.11475 5.5376 +135 3 42 1.90465 -7.4924 6.42452 +136 3 42 0.800003 -7.34011 5.40958 +137 8 43 4.90864 -3.87288 5.84537 +138 3 43 4.30657 -3.86898 6.61965 +139 3 43 4.89427 -2.9305 5.57005 +152 8 48 1.43266 -2.17459 7.97734 +153 3 48 0.809464 -2.50491 8.64256 +154 3 48 2.1262 -2.86273 8.00962 +167 8 53 2.61218 -0.507989 3.71442 +168 3 53 2.89593 -0.874089 2.85237 +169 3 53 2.10581 -1.26752 4.06891 +176 8 56 3.74587 -4.98652 1.83836 +177 3 56 3.31605 -4.87919 2.71372 +178 3 56 3.01162 -5.36397 1.31012 +260 8 84 2.7748 -4.89837 4.40746 +261 3 84 3.59858 -4.79564 4.92314 +262 3 84 2.42343 -5.75169 4.75725 +272 8 88 1.30873 -2.61945 4.86054 +273 3 88 1.31998 -2.55048 5.83045 +274 3 88 1.79481 -3.46263 4.7085 +284 8 92 7.44612 -4.83248 6.15057 +285 3 92 6.53106 -4.51904 5.99903 +286 3 92 7.62959 -5.21667 5.28153 +287 8 93 5.78484 -1.15538 0.500391 +288 3 93 4.84891 -1.33729 0.734828 +289 3 93 6.21213 -1.87848 1.00334 +335 8 109 3.129 -4.34728 7.87595 +336 3 109 2.42589 -5.01187 7.89507 +337 3 109 3.56277 -4.53654 8.73086 +365 8 119 7.03682 -3.3031 1.80951 +366 3 119 7.79481 -2.72256 2.038 +367 3 119 7.17641 -4.03995 2.42393 +368 8 120 7.70986 -1.1617 4.72711 +369 3 120 6.73833 -1.16895 4.65035 +370 3 120 8.00363 -1.26815 3.80382 +389 8 127 2.28096 -8.03602 8.02914 +390 3 127 1.95197 -8.81531 8.51693 +391 3 127 2.9877 -7.75135 8.61273 +398 8 130 1.86754 -6.22293 0.226582 +399 3 130 1.01017 -6.65547 0.411884 +400 3 130 2.49989 -6.96208 0.265645 +401 8 131 6.48388 -8.06147 1.53547 +402 3 131 7.21018 -8.17753 0.909871 +403 3 131 5.71251 -7.98341 0.958816 +2 2 1 -1.96702 0.370952 0.293152 +11 8 1 -5.18358 0.422296 3.24035 +13 3 1 -4.90362 0.859987 4.0708 +17 8 3 -4.38503 4.89127 1.34255 +18 3 3 -4.61958 3.93825 1.32868 +19 3 3 -3.41355 4.78932 1.33886 +44 8 12 -1.35097 2.31586 3.56699 +45 3 12 -1.93672 2.99498 3.95841 +46 3 12 -0.738868 2.86051 3.04235 +53 8 15 -2.83562 4.34108 4.84501 +54 3 15 -2.78631 5.30355 4.70822 +55 3 15 -3.78714 4.24411 5.04108 +92 8 28 -1.5717 4.59873 0.906754 +94 3 28 -0.772408 4.20458 1.31598 +98 8 30 -1.13992 5.05972 6.99371 +99 3 30 -1.91771 5.34514 7.49685 +100 3 30 -1.57013 4.61321 6.24191 +104 8 32 -4.59249 0.925942 5.89939 +105 3 32 -4.56616 1.64669 6.55792 +106 3 32 -5.50389 0.59881 6.05085 +110 8 34 -3.71608 6.33088 7.49247 +111 3 34 -3.25815 6.73564 6.72767 +112 3 34 -4.61765 6.33862 7.15004 +116 8 36 -7.09379 2.48082 4.81962 +117 3 36 -7.80799 2.43803 4.16635 +118 3 36 -7.16994 1.60838 5.2476 +119 8 37 -7.01457 6.82726 1.7042 +120 3 37 -6.31861 6.15907 1.75266 +121 3 37 -7.74384 6.39969 2.18173 +128 8 40 -5.53379 4.47022 5.80462 +129 3 40 -5.37435 3.96762 6.62978 +130 3 40 -6.14672 3.84091 5.35809 +206 8 66 -4.41539 2.16907 1.24544 +207 3 66 -4.37327 1.71037 0.395023 +208 3 66 -4.63606 1.45576 1.87553 +233 8 75 -0.309642 7.25791 3.72284 +234 3 75 -0.464155 8.05783 4.26676 +251 8 81 -5.70698 6.99165 4.78468 +252 3 81 -5.83124 6.07276 5.07251 +253 3 81 -6.57945 7.21105 4.42864 +326 8 106 -0.392244 0.288745 5.10355 +328 3 106 -0.721729 1.02118 4.53806 +343 3 111 -7.87099 7.74397 0.405681 +353 8 115 -7.5727 1.33105 1.99452 +354 3 115 -7.31396 1.33985 1.04601 +355 3 115 -6.69418 1.29498 2.41777 +386 8 126 -2.99243 7.16048 4.98313 +387 3 126 -3.95169 7.24635 4.77091 +388 3 126 -2.56461 7.39303 4.15217 +393 3 128 -4.3883 6.39416 0.375729 +394 3 128 -3.30688 7.42341 0.519593 +395 8 129 -1.76308 7.26715 1.45031 +396 3 129 -1.64575 6.32748 1.19527 +397 3 129 -1.1726 7.28553 2.23712 +5 5 1 0.114831 0.559325 0.000683259 +6 1 1 0.135202 1.13016 0.916062 +14 8 2 6.05029 3.90332 0.280998 +15 3 2 5.68721 3.13418 0.746341 +16 3 2 6.17161 4.55447 0.991562 +26 8 6 0.719974 3.46289 1.93788 +27 3 6 1.32096 3.37664 1.18676 +28 3 6 1.3849 3.48515 2.66042 +59 8 17 6.36472 6.1363 2.13115 +60 3 17 5.42198 6.06759 2.41267 +61 3 17 6.41759 7.07984 1.89775 +74 8 22 7.26205 3.56859 5.74628 +75 3 22 7.18484 3.06616 4.90557 +76 3 22 7.66699 4.38817 5.39852 +95 8 29 3.95334 5.77679 3.2598 +96 3 29 3.8586 6.0418 4.18904 +97 3 29 3.51662 4.90411 3.27204 +122 8 38 1.10464 6.35902 6.00926 +123 3 38 0.987723 7.08121 6.63736 +124 3 38 0.397759 5.7418 6.29766 +194 8 62 7.20685 2.20838 3.36878 +195 3 62 7.89194 1.91356 2.73386 +196 3 62 6.39435 2.00889 2.87173 +200 8 64 1.4275 3.0047 5.94108 +201 3 64 0.632439 2.53675 6.20895 +202 3 64 1.64916 3.49773 6.75151 +215 8 69 3.85512 6.09227 6.01844 +216 3 69 2.87383 6.10013 6.01548 +217 3 69 4.03383 6.29704 6.96592 +221 8 71 4.97467 1.43603 1.45152 +222 3 71 4.08015 1.30654 1.08708 +223 3 71 5.39318 0.616293 1.12721 +235 3 75 0.383518 6.83428 4.25997 +236 8 76 2.85387 3.23334 3.63647 +237 3 76 2.37582 3.11541 4.49339 +238 3 76 3.36753 2.41603 3.58859 +242 8 78 6.30531 7.58037 6.01934 +243 3 78 5.50825 7.02049 6.04855 +244 3 78 5.98306 8.34985 5.53332 +311 8 101 4.78394 3.53109 6.87261 +312 3 101 5.71152 3.58464 6.55998 +313 3 101 4.40172 4.27912 6.37887 +327 3 106 0.520486 0.199015 4.7997 +329 8 107 5.23601 0.792228 6.99635 +330 3 107 4.89189 1.70148 6.90473 +331 3 107 6.14035 0.960825 7.32279 +344 8 112 7.91472 5.88152 4.37154 +345 3 112 7.43328 6.50296 4.94428 +346 3 112 7.34659 5.86937 3.57 +356 8 116 7.72366 1.77744 7.82435 +357 3 116 8.56527 1.35241 7.63219 +358 3 116 7.69025 2.48351 7.14141 +428 8 140 8.38599 8.31609 7.89814 +429 3 140 7.7033 8.11973 7.23525 +430 3 140 7.88225 8.70713 8.63117 +ITEM: TIMESTEP +1 +ITEM: NUMBER OF ATOMS +432 +ITEM: BOX BOUNDS pp pp pp +-9.5000000000000000e+00 9.5000000000000000e+00 +-9.5000000000000000e+00 9.5000000000000000e+00 +-9.5000000000000000e+00 9.5000000000000000e+00 +ITEM: ATOMS id type mol x y z +1 6 1 -1.15504 -0.212784 -0.0053677 +4 2 1 -1.30494 -0.495433 -0.997526 +20 8 4 -7.44534 -1.60835 -2.27046 +21 3 4 -8.3656 -1.25912 -2.32006 +22 3 4 -7.64608 -2.59315 -2.21265 +24 3 5 -6.37623 -0.285143 -0.252359 +37 3 9 -6.3246 -2.22053 -0.626953 +158 8 50 -1.70219 -4.8512 -7.8677 +159 3 50 -2.14501 -4.19707 -7.31417 +160 3 50 -1.88944 -4.45933 -8.72454 +161 8 51 -7.45085 -4.27683 -1.67663 +162 3 51 -7.31446 -4.47122 -0.721287 +163 3 51 -7.69372 -5.16047 -2.05961 +164 8 52 -7.09694 -3.41215 -5.25324 +165 3 52 -6.30387 -3.00067 -5.63443 +166 3 52 -7.79405 -2.98121 -5.76828 +170 8 54 -4.82529 -2.77577 -2.30748 +171 3 54 -5.50174 -2.17228 -2.67538 +172 3 54 -5.27107 -3.6245 -2.40547 +173 8 55 -1.89162 -2.85832 -4.92289 +174 3 55 -1.7051 -2.03003 -4.49382 +175 3 55 -2.28262 -2.57269 -5.74648 +179 8 57 -3.03107 -2.46463 -7.25702 +180 3 57 -3.96637 -2.22856 -7.45776 +181 3 57 -2.52052 -1.80505 -7.77201 +185 8 59 -4.06248 -5.66662 -2.61637 +186 3 59 -4.58654 -6.45998 -2.26618 +187 3 59 -3.93242 -5.89832 -3.53161 +281 8 91 -2.82047 -5.45779 -5.17197 +282 3 91 -2.74027 -4.48701 -5.16711 +283 3 91 -1.85338 -5.67738 -5.13544 +293 8 95 -5.77242 -1.96957 -7.61403 +294 3 95 -6.14458 -1.08502 -7.5876 +295 3 95 -6.36489 -2.41653 -8.24005 +317 8 103 -0.795372 -0.661795 -7.903 +318 3 103 -0.274577 -0.698101 -8.71023 +319 3 103 -0.169733 -0.286348 -7.28395 +383 8 125 -7.48238 -6.10081 -4.74261 +384 3 125 -8.3134 -6.04601 -4.19897 +385 3 125 -7.23586 -5.14889 -4.86781 +404 8 132 -5.43757 -7.9794 -1.66922 +405 3 132 -5.91109 -8.5044 -2.32138 +406 3 132 -4.92435 -8.71431 -1.26584 +407 8 133 -5.90147 -8.15005 -5.59933 +408 3 133 -5.40697 -7.68779 -6.27027 +409 3 133 -6.47039 -7.41855 -5.23399 +410 8 134 -0.898635 -8.28834 -2.20741 +411 3 134 -0.0770797 -7.84445 -2.44943 +412 3 134 -1.02815 -7.97418 -1.28654 +419 8 137 -4.5007 -6.38675 -7.32086 +420 3 137 -4.05753 -6.05476 -8.09529 +421 3 137 -3.91456 -6.0531 -6.63082 +422 8 138 -0.0647663 -5.37246 -4.53912 +431 10 1 -2.33445 -3.56888 -2.36469 +432 9 2 -1.53286 -0.430063 -3.04819 +8 4 1 1.38908 -0.303355 0.00294993 +32 8 8 4.68649 -4.41449 -2.36059 +33 3 8 5.00712 -4.51889 -1.44155 +34 3 8 4.87125 -3.45933 -2.47869 +82 3 24 2.11798 -0.447429 -7.70905 +113 8 35 7.41255 -7.54971 -6.65943 +114 3 35 6.70409 -7.68089 -5.95446 +115 3 35 8.19685 -7.70299 -6.0952 +143 8 45 0.961359 -4.84541 -7.10289 +144 3 45 0.649575 -5.11591 -6.19688 +145 3 45 0.118486 -4.94559 -7.57725 +149 8 47 2.24505 -2.08212 -3.82977 +150 3 47 2.31084 -1.0794 -3.74228 +151 3 47 3.08539 -2.32154 -4.22657 +197 8 63 3.64001 -4.70673 -6.48257 +198 3 63 2.67009 -4.53982 -6.54959 +199 3 63 3.97721 -3.87714 -6.04894 +203 8 65 4.68714 -2.63081 -5.0595 +204 3 65 5.59888 -2.75528 -4.69894 +205 3 65 4.72642 -1.7115 -5.36783 +263 8 85 3.53622 -6.07316 -4.11819 +264 3 85 3.51906 -5.59514 -4.95514 +265 3 85 3.9201 -5.37187 -3.50826 +269 8 87 0.406348 -3.36872 -2.27742 +270 3 87 0.985007 -2.87313 -2.87015 +271 3 87 0.788304 -3.13563 -1.4163 +275 8 89 1.36405 -6.7217 -2.55767 +276 3 89 1.58811 -6.28513 -1.72092 +277 3 89 2.18912 -6.5841 -3.0592 +347 8 113 7.77971 -2.45043 -6.66819 +348 3 113 7.61831 -1.95323 -7.52103 +349 3 113 7.471 -3.32744 -6.93918 +350 8 114 6.79425 -0.737758 -2.02731 +351 3 114 6.61988 -1.57897 -2.50664 +352 3 114 6.43134 -0.906767 -1.12136 +359 8 117 7.267 -4.96461 -7.68386 +360 3 117 7.35768 -5.85868 -7.26417 +361 3 117 6.79069 -5.17392 -8.44914 +362 8 118 7.08064 -3.04416 -3.62821 +363 3 118 7.21054 -3.98361 -3.51383 +364 3 118 7.81825 -2.82986 -4.24125 +374 8 122 7.2 -5.93411 -3.24165 +375 3 122 6.63818 -5.77639 -2.45468 +376 3 122 6.69782 -6.6158 -3.68554 +413 8 135 4.28422 -7.68095 -0.173482 +414 3 135 4.66453 -6.90819 -0.589563 +415 3 135 4.35133 -8.37668 -0.842116 +416 8 136 5.57869 -7.74562 -4.63247 +417 3 136 4.77005 -7.1679 -4.54451 +418 3 136 5.18202 -8.60088 -4.5595 +423 3 138 0.433683 -5.94574 -3.88048 +424 3 138 0.104236 -4.47379 -4.16881 +23 8 5 -6.6768 0.619353 -0.483004 +25 3 5 -7.22674 0.4293 -1.27387 +56 8 16 -7.48052 3.59245 -4.72691 +57 3 16 -7.46055 4.05487 -5.60286 +58 3 16 -7.57085 4.34448 -4.12796 +89 8 27 -3.40417 1.41818 -1.39438 +90 3 27 -4.2137 1.51987 -1.84066 +91 3 27 -2.90721 0.871073 -2.06239 +93 3 28 -1.44903 4.373 -0.0558528 +182 8 58 -5.09626 2.75529 -9.09052 +183 3 58 -4.43321 2.98319 -8.43828 +184 3 58 -5.8129 2.42643 -8.51417 +191 8 61 -0.362931 3.28804 -4.5117 +192 3 61 -0.715999 2.41591 -4.66668 +193 3 61 -0.485268 3.38942 -3.5542 +224 8 72 -2.18607 6.06034 -1.74758 +225 3 72 -1.68378 6.83433 -1.94229 +226 3 72 -2.9636 6.43703 -1.30405 +227 8 73 -6.78744 0.604693 -7.24538 +228 3 73 -6.15542 1.19247 -6.78059 +229 3 73 -7.58064 0.739564 -6.72191 +230 8 74 -1.33245 3.48726 -1.83649 +231 3 74 -1.66809 4.37519 -1.95579 +232 3 74 -2.11944 2.94459 -1.6982 +254 8 82 -1.83489 5.29132 -5.82005 +255 3 82 -1.32195 4.61054 -5.41944 +256 3 82 -1.57382 6.09944 -5.32524 +257 8 83 -5.27664 2.57807 -6.1242 +258 3 83 -5.90652 2.8742 -5.40162 +259 3 83 -4.81929 3.43282 -6.30199 +278 8 90 -1.15237 7.90658 -4.8444 +279 3 90 -1.71017 8.52373 -5.31498 +280 3 90 -1.21906 8.20364 -3.91771 +290 8 94 -4.19577 4.95265 -7.17264 +291 3 94 -3.37926 5.09965 -6.61258 +292 3 94 -3.96561 5.5248 -7.97071 +299 8 97 -6.60231 7.3191 -3.42273 +300 3 97 -7.40807 6.91803 -3.77433 +301 3 97 -6.20694 7.6619 -4.22828 +338 8 110 -7.01986 4.94713 -7.04751 +339 3 110 -6.06584 5.08753 -7.07974 +340 3 110 -7.33288 5.51984 -7.7543 +341 8 111 -8.46133 8.21592 -0.196932 +342 3 111 -8.24692 7.8102 -1.04419 +392 8 128 -4.07606 7.21879 -0.049622 +7 1 1 0.124349 1.20816 -0.853634 +10 7 1 2.48372 0.328662 -0.000810202 +41 8 11 3.49314 4.29312 -2.90149 +42 3 11 2.95104 3.49441 -3.07083 +43 3 11 2.80779 4.95514 -2.65988 +68 8 20 4.67448 7.27823 -1.99527 +69 3 20 4.27578 6.37708 -1.97755 +70 3 20 5.57008 6.97584 -2.15675 +71 8 21 6.40575 5.0863 -2.21409 +72 3 21 5.86125 4.47591 -2.72247 +73 3 21 6.34047 4.66537 -1.32564 +77 8 23 1.76063 0.811173 -3.81499 +78 3 23 0.907065 0.503547 -3.44626 +79 3 23 1.59292 0.809336 -4.7377 +80 8 24 1.9387 0.0809801 -6.94182 +81 3 24 2.78533 0.123172 -6.53684 +83 8 25 5.35008 1.32168 -3.2692 +84 3 25 4.61642 1.47522 -2.63229 +85 3 25 5.91848 0.699687 -2.77113 +101 8 31 4.43146 0.0248111 -5.55783 +102 3 31 4.56937 0.542237 -4.7111 +103 3 31 5.0357 0.541975 -6.13665 +107 8 33 1.90564 6.40991 -2.3941 +108 3 33 2.39006 7.18081 -2.10944 +109 3 33 1.67682 6.62484 -3.29703 +140 8 44 5.87236 1.63789 -7.14752 +141 3 44 5.18836 1.87071 -7.79163 +142 3 44 6.6804 1.72608 -7.67943 +209 8 67 2.04197 4.22553 -5.93696 +210 3 67 1.98398 5.03986 -5.44474 +211 3 67 1.24592 3.7578 -5.60576 +218 8 70 8.00538 6.12492 -4.37831 +219 3 70 7.4955 5.7626 -3.65193 +220 3 70 7.46491 5.87888 -5.1419 +239 8 77 4.93851 4.89485 -6.25412 +240 3 77 5.57095 4.32635 -5.76142 +241 3 77 4.09226 4.55327 -5.93113 +248 8 80 6.6348 3.4565 -4.57957 +249 3 80 6.22462 2.65788 -4.20329 +250 3 80 7.58018 3.20025 -4.5971 +266 8 86 1.41064 6.91272 -5.0448 +267 3 86 0.497488 7.30833 -4.92339 +268 3 86 1.57589 7.00855 -6.00598 +302 8 98 1.31303 6.66144 -7.84168 +303 3 98 0.395111 6.30567 -7.85887 +304 3 98 1.83536 5.87968 -8.19063 +305 8 99 4.83795 6.51268 -8.47604 +306 3 99 4.83227 5.89877 -7.66821 +307 3 99 5.72574 6.88704 -8.44176 +308 8 100 2.45488 4.32214 -8.69486 +309 3 100 2.3982 4.10728 -7.75305 +310 3 100 3.32159 4.02587 -8.92648 +3 2 1 -0.998969 -1.04909 0.591936 +12 3 1 -5.49756 -0.442545 3.587 +35 8 9 -6.09472 -1.93775 0.266995 +36 3 9 -5.36823 -2.52295 0.505624 +38 8 10 -4.2895 -5.25877 3.7267 +39 3 10 -4.71723 -4.64641 3.08775 +40 3 10 -4.92657 -5.27601 4.47972 +50 8 14 -4.18285 -3.6162 1.25964 +51 3 14 -3.63702 -2.95723 1.74437 +52 3 14 -3.60591 -4.39243 1.20978 +65 8 19 -0.77904 -7.37149 0.417309 +66 3 19 -1.07261 -8.20839 0.840419 +67 3 19 -1.44997 -6.7483 0.775296 +131 8 41 -2.98553 -6.08951 1.45786 +132 3 41 -3.79323 -6.53743 1.17452 +133 3 41 -3.13647 -6.01908 2.42753 +146 8 46 -3.00362 -1.49537 2.75443 +147 3 46 -3.66914 -1.86346 3.37757 +148 3 46 -3.04339 -0.553975 3.00193 +155 8 49 -4.83076 -2.38118 4.63037 +156 3 49 -4.18738 -2.11117 5.28886 +157 3 49 -5.27875 -3.13381 5.01872 +188 8 60 -0.896784 -3.21029 3.25902 +189 3 60 -1.49376 -2.42754 3.17514 +190 3 60 -0.131878 -2.82931 3.72992 +212 8 68 -7.2282 -0.012836 6.0783 +213 3 68 -7.14974 -0.65503 6.78233 +214 3 68 -7.93224 -0.416938 5.51534 +245 8 79 -6.03344 -4.85897 5.73885 +246 3 79 -6.6053 -4.37985 6.35046 +247 3 79 -6.0957 -5.75531 6.16706 +296 8 96 -5.41917 -7.25514 0.993378 +297 3 96 -5.54412 -7.38375 0.0456404 +298 3 96 -5.62333 -8.17944 1.32637 +314 8 102 -2.66357 -1.04196 5.83981 +315 3 102 -3.21392 -0.247308 5.91803 +316 3 102 -1.79545 -0.613832 5.70981 +320 8 104 -2.43919 -3.52451 6.92385 +321 3 104 -2.15428 -4.07463 6.13321 +322 3 104 -2.40858 -2.60118 6.58375 +323 8 105 -1.83043 -5.17476 4.83673 +324 3 105 -1.35795 -4.5695 4.23576 +325 3 105 -2.74697 -5.19859 4.44447 +332 8 108 -0.970418 -7.67936 5.3747 +333 3 108 -1.21835 -6.74384 5.23559 +334 3 108 -1.78572 -8.02484 5.68212 +371 8 121 -7.43855 -3.8421 7.8861 +372 3 121 -7.28626 -4.36277 8.70001 +373 3 121 -8.25447 -4.24859 7.61301 +377 8 123 -6.82773 -4.89015 0.905163 +378 3 123 -6.51295 -5.76226 1.06915 +379 3 123 -6.04858 -4.42312 1.15406 +380 8 124 -8.02301 -1.39679 2.20606 +381 3 124 -7.38171 -1.68803 1.54005 +382 3 124 -7.96382 -0.468497 2.08689 +425 8 139 -6.451 -6.98862 7.41188 +426 3 139 -7.19266 -7.65248 7.50565 +427 3 139 -5.95572 -7.08253 8.25125 +9 7 1 1.30156 -1.56302 0.00182464 +29 8 7 3.44244 -2.00515 1.54157 +30 3 7 3.18504 -2.92883 1.39252 +31 3 7 2.77415 -1.60051 0.90322 +47 8 13 5.79303 -5.00382 0.0287388 +48 3 13 5.06313 -5.00765 0.710385 +49 3 13 6.43299 -4.43269 0.491245 +62 8 18 6.53289 -5.78308 3.20845 +63 3 18 5.65622 -5.57479 2.90938 +64 3 18 6.69649 -6.606 2.69966 +86 8 26 4.91409 -1.19271 5.21423 +87 3 26 4.92976 -0.486991 5.8815 +88 3 26 4.17712 -0.882425 4.65116 +125 8 39 7.42923 -1.79873 7.62883 +126 3 39 6.75968 -1.50663 6.98511 +127 3 39 7.8967 -2.51192 7.16558 +134 8 42 1.73764 -7.11239 5.53191 +135 3 42 1.88656 -7.51212 6.40944 +136 3 42 0.795547 -7.32684 5.42522 +137 8 43 4.9114 -3.87392 5.84632 +138 3 43 4.31626 -3.87686 6.60961 +139 3 43 4.88669 -2.91066 5.55959 +152 8 48 1.43347 -2.17428 7.9737 +153 3 48 0.795425 -2.50098 8.65511 +154 3 48 2.15747 -2.87782 7.9872 +167 8 53 2.61647 -0.518414 3.71724 +168 3 53 2.90002 -0.870892 2.88925 +169 3 53 2.10896 -1.27687 4.06134 +176 8 56 3.74575 -4.99028 1.84385 +177 3 56 3.31727 -4.89428 2.71355 +178 3 56 3.00346 -5.37079 1.29262 +260 8 84 2.77431 -4.8971 4.41102 +261 3 84 3.59335 -4.7907 4.93356 +262 3 84 2.40962 -5.77227 4.76885 +272 8 88 1.30714 -2.6182 4.85972 +273 3 88 1.33204 -2.57029 5.84278 +274 3 88 1.79545 -3.45962 4.6863 +284 8 92 7.44407 -4.8302 6.14373 +285 3 92 6.52215 -4.52571 5.9743 +286 3 92 7.62481 -5.21063 5.2971 +287 8 93 5.79115 -1.14659 0.496499 +288 3 93 4.87684 -1.34081 0.730397 +289 3 93 6.20027 -1.86948 1.01364 +335 8 109 3.12851 -4.34219 7.87808 +336 3 109 2.44652 -5.02208 7.87708 +337 3 109 3.53814 -4.52609 8.71083 +365 8 119 7.0419 -3.29552 1.80492 +366 3 119 7.80428 -2.71489 2.04232 +367 3 119 7.17609 -4.03734 2.41879 +368 8 120 7.70995 -1.16121 4.73413 +369 3 120 6.71757 -1.17555 4.626 +370 3 120 7.98944 -1.2457 3.78051 +389 8 127 2.28304 -8.02761 8.03024 +390 3 127 1.94559 -8.80164 8.4991 +391 3 127 3.00015 -7.77509 8.58482 +398 8 130 1.87086 -6.2224 0.230228 +399 3 130 1.00954 -6.64372 0.395003 +400 3 130 2.50786 -6.9419 0.241684 +401 8 131 6.48207 -8.05504 1.5379 +402 3 131 7.18546 -8.19448 0.883204 +403 3 131 5.70625 -7.98491 0.947877 +2 2 1 -1.96229 0.36782 0.300873 +11 8 1 -5.18269 0.422096 3.24655 +13 3 1 -4.88031 0.881136 4.06664 +17 8 3 -4.38482 4.88871 1.34204 +18 3 3 -4.60515 3.92924 1.32991 +19 3 3 -3.4232 4.80232 1.33168 +44 8 12 -1.35201 2.32203 3.56222 +45 3 12 -1.95477 3.01108 3.95343 +46 3 12 -0.763323 2.83785 3.08623 +53 8 15 -2.84117 4.34138 4.84647 +54 3 15 -2.80046 5.31653 4.69107 +55 3 15 -3.82556 4.24024 5.05663 +92 8 28 -1.57502 4.59898 0.90401 +94 3 28 -0.782476 4.18841 1.30602 +98 8 30 -1.13991 5.0572 6.99025 +99 3 30 -1.93737 5.34809 7.53693 +100 3 30 -1.58916 4.63103 6.23487 +104 8 32 -4.5936 0.92266 5.89381 +105 3 32 -4.56649 1.67949 6.56112 +106 3 32 -5.48935 0.57865 6.06336 +110 8 34 -3.71563 6.32934 7.49437 +111 3 34 -3.25907 6.73942 6.73323 +112 3 34 -4.62539 6.32499 7.1706 +116 8 36 -7.09416 2.48739 4.81913 +117 3 36 -7.79515 2.46392 4.18687 +118 3 36 -7.17794 1.58241 5.24681 +119 8 37 -7.01836 6.82863 1.70227 +120 3 37 -6.32047 6.15398 1.73073 +121 3 37 -7.77717 6.35544 2.18687 +128 8 40 -5.53773 4.47172 5.80756 +129 3 40 -5.36702 3.95451 6.6176 +130 3 40 -6.15178 3.84853 5.37419 +206 8 66 -4.41536 2.17099 1.24738 +207 3 66 -4.35723 1.70772 0.402815 +208 3 66 -4.63675 1.43839 1.88428 +233 8 75 -0.314428 7.26062 3.72626 +234 3 75 -0.452738 8.06639 4.29978 +251 8 81 -5.7064 6.99071 4.78433 +252 3 81 -5.82005 6.05034 5.12734 +253 3 81 -6.58455 7.23366 4.41142 +326 8 106 -0.388592 0.287831 5.10361 +328 3 106 -0.724321 1.02053 4.53045 +343 3 111 -7.88505 7.75262 0.408134 +353 8 115 -7.56729 1.33006 2.00142 +354 3 115 -7.32574 1.33647 1.04183 +355 3 115 -6.69636 1.29812 2.42734 +386 8 126 -2.99028 7.16211 4.98184 +387 3 126 -3.92792 7.23969 4.76233 +388 3 126 -2.57674 7.36204 4.14615 +393 3 128 -4.40015 6.34418 0.385224 +394 3 128 -3.31659 7.42192 0.519964 +395 8 129 -1.76496 7.27229 1.44786 +396 3 129 -1.62534 6.33769 1.19789 +397 3 129 -1.17871 7.27528 2.23637 +5 5 1 0.116987 0.563379 0.00857623 +6 1 1 0.13174 1.13261 0.907248 +14 8 2 6.05657 3.90479 0.28311 +15 3 2 5.67132 3.1501 0.751753 +16 3 2 6.18188 4.55947 0.997408 +26 8 6 0.717733 3.45828 1.93602 +27 3 6 1.33548 3.36768 1.20053 +28 3 6 1.36255 3.48569 2.66516 +59 8 17 6.36495 6.14266 2.13451 +60 3 17 5.45251 6.08078 2.41507 +61 3 17 6.39942 7.0783 1.91292 +74 8 22 7.26478 3.56537 5.74989 +75 3 22 7.19098 3.06228 4.94438 +76 3 22 7.64375 4.40659 5.3825 +95 8 29 3.94651 5.76869 3.26039 +96 3 29 3.82708 6.04122 4.1835 +97 3 29 3.52625 4.90381 3.27828 +122 8 38 1.10088 6.35828 6.01184 +123 3 38 1.00238 7.10691 6.61619 +124 3 38 0.397282 5.73467 6.33392 +194 8 62 7.20931 2.2114 3.36805 +195 3 62 7.90595 1.90453 2.72316 +196 3 62 6.41618 2.00835 2.87328 +200 8 64 1.43718 3.00554 5.94526 +201 3 64 0.615571 2.52208 6.22061 +202 3 64 1.63797 3.50917 6.73016 +215 8 69 3.85848 6.09517 6.01295 +216 3 69 2.87174 6.09625 6.00382 +217 3 69 4.01915 6.26795 6.95392 +221 8 71 4.97481 1.44008 1.44879 +222 3 71 4.08587 1.32831 1.11747 +223 3 71 5.40098 0.576235 1.15417 +235 3 75 0.393268 6.7999 4.25297 +236 8 76 2.85537 3.23588 3.63825 +237 3 76 2.39376 3.12481 4.48289 +238 3 76 3.3806 2.43683 3.59654 +242 8 78 6.30501 7.57978 6.01676 +243 3 78 5.51861 7.00435 6.02065 +244 3 78 6.02235 8.35735 5.52017 +311 8 101 4.78055 3.53313 6.87535 +312 3 101 5.70569 3.57907 6.56364 +313 3 101 4.43281 4.25847 6.37481 +327 3 106 0.505188 0.188102 4.78085 +329 8 107 5.23935 0.796007 6.99679 +330 3 107 4.92339 1.72742 6.88636 +331 3 107 6.13853 0.943623 7.3292 +344 8 112 7.91852 5.88066 4.36613 +345 3 112 7.44702 6.49605 4.92696 +346 3 112 7.34795 5.85675 3.61637 +356 8 116 7.72216 1.7732 7.82818 +357 3 116 8.57595 1.36414 7.65347 +358 3 116 7.696 2.50907 7.13147 +428 8 140 8.38173 8.31134 7.89252 +429 3 140 7.68491 8.13489 7.22589 +430 3 140 7.88806 8.71921 8.61465 +ITEM: TIMESTEP +2 +ITEM: NUMBER OF ATOMS +432 +ITEM: BOX BOUNDS pp pp pp +-9.5000000000000000e+00 9.5000000000000000e+00 +-9.5000000000000000e+00 9.5000000000000000e+00 +-9.5000000000000000e+00 9.5000000000000000e+00 +ITEM: ATOMS id type mol x y z +1 6 1 -1.15117 -0.214461 -0.00987904 +4 2 1 -1.30519 -0.500268 -0.991786 +20 8 4 -7.43949 -1.59926 -2.27076 +21 3 4 -8.3621 -1.25436 -2.31161 +22 3 4 -7.66687 -2.59292 -2.20057 +24 3 5 -6.34963 -0.282554 -0.266568 +37 3 9 -6.32457 -2.20956 -0.625702 +158 8 50 -1.71163 -4.84801 -7.8688 +159 3 50 -2.12251 -4.17829 -7.3032 +160 3 50 -1.87232 -4.45907 -8.71086 +161 8 51 -7.45047 -4.2712 -1.67512 +162 3 51 -7.30583 -4.44538 -0.715498 +163 3 51 -7.69904 -5.16516 -2.08086 +164 8 52 -7.09898 -3.42 -5.25615 +165 3 52 -6.29357 -3.027 -5.64012 +166 3 52 -7.78616 -2.98733 -5.75724 +170 8 54 -4.82229 -2.77936 -2.30478 +171 3 54 -5.51236 -2.18059 -2.66723 +172 3 54 -5.28202 -3.6191 -2.39094 +173 8 55 -1.89286 -2.85891 -4.924 +174 3 55 -1.71274 -2.05626 -4.49969 +175 3 55 -2.30018 -2.57014 -5.76811 +179 8 57 -3.03896 -2.46685 -7.25079 +180 3 57 -3.96609 -2.21851 -7.45714 +181 3 57 -2.51318 -1.82806 -7.77084 +185 8 59 -4.06414 -5.66397 -2.62205 +186 3 59 -4.59517 -6.47283 -2.26356 +187 3 59 -3.92869 -5.88365 -3.52806 +281 8 91 -2.82255 -5.45481 -5.1809 +282 3 91 -2.73588 -4.48073 -5.14277 +283 3 91 -1.84737 -5.68683 -5.15558 +293 8 95 -5.77023 -1.97288 -7.61504 +294 3 95 -6.11843 -1.09011 -7.64252 +295 3 95 -6.3484 -2.41156 -8.27334 +317 8 103 -0.794825 -0.662283 -7.90015 +318 3 103 -0.274706 -0.696977 -8.70168 +319 3 103 -0.175688 -0.304464 -7.27448 +383 8 125 -7.48448 -6.10544 -4.74503 +384 3 125 -8.33822 -6.06018 -4.22713 +385 3 125 -7.20567 -5.15151 -4.84852 +404 8 132 -5.43624 -7.98369 -1.6672 +405 3 132 -5.90912 -8.50359 -2.3317 +406 3 132 -4.93573 -8.74989 -1.31395 +407 8 133 -5.90198 -8.14949 -5.60702 +408 3 133 -5.41004 -7.69403 -6.2631 +409 3 133 -6.46895 -7.41408 -5.23056 +410 8 134 -0.893623 -8.27978 -2.20707 +411 3 134 -0.0855417 -7.84912 -2.48934 +412 3 134 -1.02997 -7.96165 -1.28574 +419 8 137 -4.49807 -6.38576 -7.32128 +420 3 137 -4.05498 -6.07889 -8.09755 +421 3 137 -3.90422 -6.04827 -6.64002 +422 8 138 -0.0654639 -5.37458 -4.53914 +431 10 1 -2.33751 -3.57301 -2.35931 +432 9 2 -1.53356 -0.428607 -3.04555 +8 4 1 1.38851 -0.309783 0.00620206 +32 8 8 4.69068 -4.4151 -2.36699 +33 3 8 4.99984 -4.50944 -1.44363 +34 3 8 4.88627 -3.44394 -2.44563 +82 3 24 2.11437 -0.432419 -7.70699 +113 8 35 7.41154 -7.54616 -6.66467 +114 3 35 6.69857 -7.67924 -5.94027 +115 3 35 8.17926 -7.71681 -6.08873 +143 8 45 0.967882 -4.84812 -7.10337 +144 3 45 0.666167 -5.12607 -6.18244 +145 3 45 0.127383 -4.93755 -7.56048 +149 8 47 2.24424 -2.08091 -3.83008 +150 3 47 2.32738 -1.06039 -3.74261 +151 3 47 3.07846 -2.34474 -4.23374 +197 8 63 3.64306 -4.70713 -6.48246 +198 3 63 2.67153 -4.53395 -6.5277 +199 3 63 3.98893 -3.8686 -6.05604 +203 8 65 4.68338 -2.62156 -5.05656 +204 3 65 5.60679 -2.74232 -4.70287 +205 3 65 4.72422 -1.72012 -5.39563 +263 8 85 3.53653 -6.07238 -4.11699 +264 3 85 3.51174 -5.5877 -4.9446 +265 3 85 3.93394 -5.36542 -3.50353 +269 8 87 0.406007 -3.36606 -2.28544 +270 3 87 0.979831 -2.88706 -2.88501 +271 3 87 0.782006 -3.14571 -1.41639 +275 8 89 1.36746 -6.71699 -2.55595 +276 3 89 1.57952 -6.28191 -1.72185 +277 3 89 2.20462 -6.58188 -3.03632 +347 8 113 7.78074 -2.45145 -6.6705 +348 3 113 7.60819 -1.94336 -7.51893 +349 3 113 7.47427 -3.3253 -6.94002 +350 8 114 6.79771 -0.742559 -2.02565 +351 3 114 6.60935 -1.56819 -2.53812 +352 3 114 6.41032 -0.92135 -1.12648 +359 8 117 7.26403 -4.96904 -7.68459 +360 3 117 7.35537 -5.8695 -7.25757 +361 3 117 6.78516 -5.18253 -8.42963 +362 8 118 7.07813 -3.04324 -3.62174 +363 3 118 7.21293 -3.97136 -3.50594 +364 3 118 7.81287 -2.83059 -4.25139 +374 8 122 7.19305 -5.93555 -3.24529 +375 3 122 6.63122 -5.7751 -2.4688 +376 3 122 6.70741 -6.61616 -3.67678 +413 8 135 4.28217 -7.68534 -0.170689 +414 3 135 4.64738 -6.90006 -0.56808 +415 3 135 4.34055 -8.37037 -0.830263 +416 8 136 5.58172 -7.74943 -4.63303 +417 3 136 4.76426 -7.15892 -4.56066 +418 3 136 5.1771 -8.59041 -4.57693 +423 3 138 0.456435 -5.95628 -3.88111 +424 3 138 0.109568 -4.46559 -4.16806 +23 8 5 -6.67641 0.621034 -0.479199 +25 3 5 -7.22569 0.440822 -1.27843 +56 8 16 -7.48039 3.59343 -4.72582 +57 3 16 -7.44464 4.07287 -5.59695 +58 3 16 -7.57494 4.32583 -4.10715 +89 8 27 -3.40345 1.41588 -1.39298 +90 3 27 -4.1931 1.52297 -1.85163 +91 3 27 -2.90888 0.872845 -2.07228 +93 3 28 -1.4757 4.36553 -0.0744429 +182 8 58 -5.09396 2.75591 -9.09334 +183 3 58 -4.43366 2.98597 -8.44865 +184 3 58 -5.82251 2.43545 -8.51455 +191 8 61 -0.364118 3.28939 -4.50721 +192 3 61 -0.718319 2.42627 -4.679 +193 3 61 -0.501484 3.40088 -3.55697 +224 8 72 -2.18578 6.06376 -1.75021 +225 3 72 -1.69416 6.81766 -1.9372 +226 3 72 -2.96742 6.43596 -1.30525 +227 8 73 -6.78203 0.601643 -7.24993 +228 3 73 -6.15827 1.18724 -6.77467 +229 3 73 -7.58673 0.756809 -6.75322 +230 8 74 -1.3404 3.48481 -1.84199 +231 3 74 -1.6633 4.35579 -1.98506 +232 3 74 -2.113 2.93131 -1.6681 +254 8 82 -1.83502 5.28589 -5.81986 +255 3 82 -1.34219 4.59941 -5.44893 +256 3 82 -1.54602 6.09376 -5.33323 +257 8 83 -5.28195 2.5747 -6.13042 +258 3 83 -5.92166 2.8966 -5.40352 +259 3 83 -4.82174 3.43499 -6.30071 +278 8 90 -1.15543 7.91241 -4.84402 +279 3 90 -1.72526 8.51696 -5.3263 +280 3 90 -1.23021 8.20549 -3.92027 +290 8 94 -4.19333 4.95516 -7.17401 +291 3 94 -3.36518 5.08812 -6.59457 +292 3 94 -3.94505 5.53939 -7.97288 +299 8 97 -6.60165 7.31685 -3.42673 +300 3 97 -7.3953 6.90896 -3.78283 +301 3 97 -6.21852 7.6706 -4.21598 +338 8 110 -7.01759 4.9454 -7.04433 +339 3 110 -6.07463 5.09737 -7.07196 +340 3 110 -7.33339 5.52076 -7.74999 +341 8 111 -8.4673 8.2132 -0.195038 +342 3 111 -8.25801 7.78934 -1.05598 +392 8 128 -4.07658 7.21611 -0.045502 +7 1 1 0.119105 1.23919 -0.822376 +10 7 1 2.48055 0.332526 0.00026359 +41 8 11 3.49107 4.2958 -2.90153 +42 3 11 2.94249 3.49362 -3.09359 +43 3 11 2.79747 4.95545 -2.65844 +68 8 20 4.67188 7.27366 -1.99219 +69 3 20 4.25458 6.36816 -1.98659 +70 3 20 5.55095 6.92463 -2.15695 +71 8 21 6.41063 5.08685 -2.21935 +72 3 21 5.86842 4.45919 -2.70173 +73 3 21 6.34892 4.68725 -1.32056 +77 8 23 1.76089 0.812659 -3.81305 +78 3 23 0.908617 0.485199 -3.44603 +79 3 23 1.59002 0.795005 -4.71902 +80 8 24 1.94015 0.0793264 -6.94222 +81 3 24 2.77023 0.140205 -6.55519 +83 8 25 5.34645 1.32698 -3.26401 +84 3 25 4.60611 1.46586 -2.61365 +85 3 25 5.92666 0.711823 -2.77205 +101 8 31 4.42967 0.02381 -5.55583 +102 3 31 4.56948 0.554182 -4.70116 +103 3 31 5.0266 0.546936 -6.13428 +107 8 33 1.90947 6.40835 -2.39785 +108 3 33 2.393 7.17558 -2.10451 +109 3 33 1.68361 6.61636 -3.28975 +140 8 44 5.87816 1.64518 -7.13826 +141 3 44 5.17356 1.86963 -7.77142 +142 3 44 6.66911 1.70583 -7.68491 +209 8 67 2.04157 4.22083 -5.93411 +210 3 67 2.01015 5.03653 -5.45216 +211 3 67 1.23475 3.77412 -5.59117 +218 8 70 8.01353 6.12504 -4.37573 +219 3 70 7.51144 5.77725 -3.63998 +220 3 70 7.44109 5.91124 -5.14133 +239 8 77 4.93565 4.89226 -6.25613 +240 3 77 5.58411 4.32592 -5.78043 +241 3 77 4.09798 4.53956 -5.92429 +248 8 80 6.6398 3.46195 -4.57572 +249 3 80 6.22472 2.66956 -4.19779 +250 3 80 7.58015 3.17287 -4.62832 +266 8 86 1.41297 6.91703 -5.0469 +267 3 86 0.493384 7.3185 -4.90006 +268 3 86 1.60669 7.0118 -6.00927 +302 8 98 1.31465 6.66347 -7.84098 +303 3 98 0.384617 6.30501 -7.84931 +304 3 98 1.85094 5.88688 -8.21202 +305 8 99 4.84155 6.51111 -8.47723 +306 3 99 4.82015 5.88428 -7.66232 +307 3 99 5.72097 6.90181 -8.43531 +308 8 100 2.45443 4.32269 -8.69973 +309 3 100 2.37737 4.09486 -7.76985 +310 3 100 3.29576 4.01789 -8.92392 +3 2 1 -0.9595 -1.03981 0.596211 +12 3 1 -5.49532 -0.452766 3.58722 +35 8 9 -6.09443 -1.94043 0.264752 +36 3 9 -5.37409 -2.51017 0.522002 +38 8 10 -4.28868 -5.26183 3.72478 +39 3 10 -4.70201 -4.64643 3.06171 +40 3 10 -4.9182 -5.29453 4.4851 +50 8 14 -4.18549 -3.61635 1.25681 +51 3 14 -3.64779 -2.94919 1.74623 +52 3 14 -3.62405 -4.39718 1.21377 +65 8 19 -0.776161 -7.37813 0.423249 +66 3 19 -1.08189 -8.21319 0.833924 +67 3 19 -1.44656 -6.74169 0.772631 +131 8 41 -2.98747 -6.08771 1.45513 +132 3 41 -3.78128 -6.52575 1.14863 +133 3 41 -3.11465 -6.05448 2.43628 +146 8 46 -3.00263 -1.49356 2.75294 +147 3 46 -3.65165 -1.87561 3.38378 +148 3 46 -3.03962 -0.545152 3.00345 +155 8 49 -4.83025 -2.38141 4.62531 +156 3 49 -4.16265 -2.1053 5.25066 +157 3 49 -5.28783 -3.11978 5.00477 +188 8 60 -0.902089 -3.21186 3.25426 +189 3 60 -1.50055 -2.41918 3.16543 +190 3 60 -0.151271 -2.81829 3.73386 +212 8 68 -7.23711 -0.0158219 6.08191 +213 3 68 -7.14805 -0.632223 6.80586 +214 3 68 -7.89435 -0.441038 5.48663 +245 8 79 -6.0309 -4.85552 5.73835 +246 3 79 -6.61133 -4.38762 6.34351 +247 3 79 -6.06814 -5.75832 6.16835 +296 8 96 -5.41293 -7.25441 0.994041 +297 3 96 -5.54942 -7.39003 0.0618709 +298 3 96 -5.59825 -8.20481 1.34077 +314 8 102 -2.66363 -1.04535 5.83955 +315 3 102 -3.20201 -0.248545 5.91266 +316 3 102 -1.8008 -0.61523 5.72096 +320 8 104 -2.44354 -3.52617 6.92519 +321 3 104 -2.17076 -4.08803 6.11768 +322 3 104 -2.38457 -2.59619 6.60062 +323 8 105 -1.83634 -5.16865 4.83744 +324 3 105 -1.34416 -4.56485 4.25848 +325 3 105 -2.75675 -5.20194 4.42994 +332 8 108 -0.968577 -7.67978 5.37521 +333 3 108 -1.21037 -6.75195 5.23377 +334 3 108 -1.77601 -8.00099 5.66798 +371 8 121 -7.44152 -3.84255 7.88341 +372 3 121 -7.29401 -4.35 8.71453 +373 3 121 -8.24042 -4.25366 7.63016 +377 8 123 -6.82763 -4.89214 0.907575 +378 3 123 -6.49328 -5.73466 1.07361 +379 3 123 -6.04492 -4.45658 1.15018 +380 8 124 -8.02033 -1.38975 2.20693 +381 3 124 -7.37643 -1.6797 1.55286 +382 3 124 -7.93477 -0.482939 2.10024 +425 8 139 -6.45354 -6.99121 7.40597 +426 3 139 -7.198 -7.65546 7.50192 +427 3 139 -5.92961 -7.09566 8.24654 +9 7 1 1.29477 -1.57041 0.00252492 +29 8 7 3.45061 -2.00695 1.54414 +30 3 7 3.15585 -2.92617 1.39863 +31 3 7 2.76582 -1.62744 0.890003 +47 8 13 5.79136 -5.00688 0.027743 +48 3 13 5.05609 -5.00978 0.717397 +49 3 13 6.43228 -4.42773 0.481908 +62 8 18 6.52681 -5.78571 3.21243 +63 3 18 5.66707 -5.59139 2.88483 +64 3 18 6.70733 -6.60675 2.70265 +86 8 26 4.91325 -1.19208 5.22245 +87 3 26 4.92671 -0.490787 5.88405 +88 3 26 4.17616 -0.884424 4.65951 +125 8 39 7.42555 -1.80023 7.62676 +126 3 39 6.7498 -1.51526 6.97644 +127 3 39 7.89605 -2.55338 7.19209 +134 8 42 1.73812 -7.11 5.52626 +135 3 42 1.87096 -7.53176 6.39536 +136 3 42 0.788654 -7.31418 5.43876 +137 8 43 4.91424 -3.87446 5.84686 +138 3 43 4.32419 -3.88434 6.60279 +139 3 43 4.87976 -2.89848 5.55232 +152 8 48 1.43437 -2.17486 7.97051 +153 3 48 0.788554 -2.49351 8.6593 +154 3 48 2.17993 -2.88308 7.96419 +167 8 53 2.62055 -0.528458 3.72076 +168 3 53 2.9085 -0.872356 2.91444 +169 3 53 2.1113 -1.287 4.0551 +176 8 56 3.74545 -4.99419 1.84883 +177 3 56 3.31715 -4.90962 2.71624 +178 3 56 2.99977 -5.37478 1.28007 +260 8 84 2.77356 -4.89632 4.41474 +261 3 84 3.58876 -4.7856 4.94373 +262 3 84 2.39957 -5.78457 4.77732 +272 8 88 1.3056 -2.61707 4.85916 +273 3 88 1.34343 -2.58888 5.85082 +274 3 88 1.79531 -3.45518 4.66416 +284 8 92 7.44182 -4.8277 6.13703 +285 3 92 6.51509 -4.53242 5.95276 +286 3 92 7.62174 -5.20819 5.30711 +287 8 93 5.79786 -1.13785 0.49271 +288 3 93 4.89696 -1.34463 0.727053 +289 3 93 6.18946 -1.86017 1.02226 +335 8 109 3.1277 -4.33707 7.88008 +336 3 109 2.46615 -5.03378 7.85632 +337 3 109 3.51888 -4.51566 8.69736 +365 8 119 7.04758 -3.28747 1.80046 +366 3 119 7.80819 -2.71359 2.04369 +367 3 119 7.1738 -4.03662 2.41502 +368 8 120 7.70961 -1.16089 4.73986 +369 3 120 6.70526 -1.18138 4.60717 +370 3 120 7.97356 -1.22088 3.77321 +389 8 127 2.28477 -8.01946 8.03124 +390 3 127 1.93865 -8.78703 8.48055 +391 3 127 3.01901 -7.79635 8.56111 +398 8 130 1.87413 -6.22144 0.233821 +399 3 130 1.00767 -6.6344 0.378251 +400 3 130 2.51766 -6.92752 0.218044 +401 8 131 6.48043 -8.04852 1.53994 +402 3 131 7.15961 -8.2119 0.860682 +403 3 131 5.69841 -7.9865 0.940505 +2 2 1 -1.95716 0.363952 0.308329 +11 8 1 -5.18174 0.421866 3.25282 +13 3 1 -4.85887 0.898838 4.06136 +17 8 3 -4.38486 4.88609 1.34154 +18 3 3 -4.59075 3.92107 1.3311 +19 3 3 -3.42854 4.81537 1.32443 +44 8 12 -1.35413 2.32769 3.55834 +45 3 12 -1.96912 3.02347 3.94599 +46 3 12 -0.774421 2.82689 3.11857 +53 8 15 -2.84755 4.34188 4.84807 +54 3 15 -2.81444 5.32452 4.67507 +55 3 15 -3.85064 4.23822 5.06903 +92 8 28 -1.57832 4.5991 0.900793 +94 3 28 -0.791923 4.1723 1.29598 +98 8 30 -1.14058 5.0549 6.98717 +99 3 30 -1.94608 5.34748 7.56945 +100 3 30 -1.60828 4.64912 6.22851 +104 8 32 -4.5947 0.920306 5.88904 +105 3 32 -4.56558 1.69903 6.55335 +106 3 32 -5.47624 0.556978 6.07522 +110 8 34 -3.71512 6.32776 7.49623 +111 3 34 -3.26076 6.7436 6.73863 +112 3 34 -4.63238 6.31103 7.192 +116 8 36 -7.0942 2.49338 4.81936 +117 3 36 -7.78818 2.48939 4.20048 +118 3 36 -7.18566 1.56617 5.2417 +119 8 37 -7.02308 6.82913 1.7011 +120 3 37 -6.32135 6.15085 1.70735 +121 3 37 -7.79607 6.32143 2.18137 +128 8 40 -5.54144 4.47294 5.81084 +129 3 40 -5.36043 3.94659 6.60368 +130 3 40 -6.16001 3.85446 5.3868 +206 8 66 -4.41543 2.17255 1.24972 +207 3 66 -4.3413 1.7051 0.408482 +208 3 66 -4.63636 1.42685 1.88867 +233 8 75 -0.318952 7.26388 3.73056 +234 3 75 -0.439425 8.0647 4.32428 +251 8 81 -5.70617 6.9894 4.78403 +252 3 81 -5.80905 6.03749 5.17801 +253 3 81 -6.58288 7.25285 4.39738 +326 8 106 -0.38529 0.287134 5.10357 +328 3 106 -0.726011 1.01805 4.52446 +343 3 111 -7.89448 7.75789 0.416184 +353 8 115 -7.56196 1.32913 2.00817 +354 3 115 -7.3375 1.33291 1.04143 +355 3 115 -6.69758 1.30091 2.43647 +386 8 126 -2.98788 7.16358 4.9808 +387 3 126 -3.91148 7.23426 4.7528 +388 3 126 -2.58624 7.33248 4.13571 +393 3 128 -4.40704 6.31081 0.387257 +394 3 128 -3.32443 7.42139 0.522297 +395 8 129 -1.76678 7.27732 1.44557 +396 3 129 -1.60617 6.34757 1.19841 +397 3 129 -1.18481 7.26775 2.23478 +5 5 1 0.119246 0.567424 0.0164392 +6 1 1 0.128534 1.13603 0.902716 +14 8 2 6.06287 3.90639 0.285272 +15 3 2 5.65481 3.16465 0.757284 +16 3 2 6.19273 4.56398 1.00198 +26 8 6 0.715395 3.45368 1.93403 +27 3 6 1.34984 3.35875 1.21351 +28 3 6 1.34196 3.48612 2.67182 +59 8 17 6.36559 6.14919 2.13769 +60 3 17 5.47317 6.09062 2.42094 +61 3 17 6.38323 7.07638 1.92605 +74 8 22 7.2677 3.56285 5.75403 +75 3 22 7.19716 3.05136 4.97277 +76 3 22 7.61928 4.42055 5.36778 +95 8 29 3.9398 5.76094 3.26094 +96 3 29 3.79622 6.04024 4.17893 +97 3 29 3.53365 4.8978 3.28395 +122 8 38 1.09712 6.3575 6.01453 +123 3 38 1.01535 7.13043 6.59504 +124 3 38 0.398095 5.73077 6.36985 +194 8 62 7.21255 2.21415 3.36678 +195 3 62 7.91175 1.90054 2.72197 +196 3 62 6.43234 2.00703 2.87266 +200 8 64 1.4462 3.00601 5.94944 +201 3 64 0.607702 2.51161 6.22902 +202 3 64 1.62816 3.52184 6.71212 +215 8 69 3.86176 6.09819 6.00769 +216 3 69 2.87053 6.09224 5.99058 +217 3 69 4.00394 6.23764 6.94204 +221 8 71 4.97579 1.44364 1.44609 +222 3 71 4.08517 1.34738 1.14419 +223 3 71 5.4023 0.546147 1.183 +235 3 75 0.397102 6.76769 4.2412 +236 8 76 2.85689 3.23872 3.63968 +237 3 76 2.40906 3.13269 4.47839 +238 3 76 3.39549 2.45385 3.60458 +242 8 78 6.3048 7.57919 6.01418 +243 3 78 5.52869 6.98951 5.99114 +244 3 78 6.06041 8.36413 5.50698 +311 8 101 4.77737 3.53493 6.87813 +312 3 101 5.70161 3.57171 6.56879 +313 3 101 4.4589 4.24315 6.36802 +327 3 106 0.494488 0.176218 4.7615 +329 8 107 5.24242 0.800006 6.99703 +330 3 107 4.95636 1.74911 6.87055 +331 3 107 6.1391 0.92773 7.33786 +344 8 112 7.92278 5.87956 4.36135 +345 3 112 7.46011 6.49362 4.91387 +346 3 112 7.34408 5.8434 3.64997 +356 8 116 7.72074 1.7696 7.83138 +357 3 116 8.58506 1.37538 7.67528 +358 3 116 7.70094 2.52523 7.13053 +428 8 140 8.37716 8.3067 7.88689 +429 3 140 7.6695 8.14877 7.21823 +430 3 140 7.89581 8.72989 8.59582 +ITEM: TIMESTEP +3 +ITEM: NUMBER OF ATOMS +432 +ITEM: BOX BOUNDS pp pp pp +-9.5000000000000000e+00 9.5000000000000000e+00 +-9.5000000000000000e+00 9.5000000000000000e+00 +-9.5000000000000000e+00 9.5000000000000000e+00 +ITEM: ATOMS id type mol x y z +1 6 1 -1.14707 -0.215841 -0.013706 +4 2 1 -1.30585 -0.507475 -0.993012 +20 8 4 -7.43465 -1.591 -2.27101 +21 3 4 -8.35009 -1.25053 -2.30371 +22 3 4 -7.68057 -2.57971 -2.18929 +24 3 5 -6.32442 -0.277921 -0.280605 +37 3 9 -6.32329 -2.20248 -0.629067 +158 8 50 -1.72094 -4.84497 -7.86971 +159 3 50 -2.10082 -4.15819 -7.29067 +160 3 50 -1.85617 -4.45682 -8.70508 +161 8 51 -7.45034 -4.26627 -1.67425 +162 3 51 -7.29883 -4.42308 -0.710532 +163 3 51 -7.69903 -5.1546 -2.09088 +164 8 52 -7.10071 -3.4279 -5.25901 +165 3 52 -6.28545 -3.05404 -5.64564 +166 3 52 -7.78065 -2.99191 -5.74749 +170 8 54 -4.81956 -2.78263 -2.30224 +171 3 54 -5.52003 -2.18988 -2.65684 +172 3 54 -5.29393 -3.61774 -2.37615 +173 8 55 -1.89442 -2.86093 -4.92539 +174 3 55 -1.71566 -2.06205 -4.49833 +175 3 55 -2.31693 -2.56524 -5.79 +179 8 57 -3.04688 -2.46911 -7.24482 +180 3 57 -3.9656 -2.20779 -7.45607 +181 3 57 -2.50639 -1.84945 -7.76793 +185 8 59 -4.06659 -5.66204 -2.62643 +186 3 59 -4.59307 -6.47065 -2.26943 +187 3 59 -3.923 -5.87318 -3.53632 +281 8 91 -2.82409 -5.45178 -5.18978 +282 3 91 -2.73104 -4.47617 -5.11906 +283 3 91 -1.85027 -5.69525 -5.17556 +293 8 95 -5.76815 -1.97711 -7.6164 +294 3 95 -6.09501 -1.08274 -7.69557 +295 3 95 -6.32695 -2.40377 -8.30223 +317 8 103 -0.794663 -0.66305 -7.89761 +318 3 103 -0.274452 -0.694644 -8.69405 +319 3 103 -0.176752 -0.31985 -7.25984 +383 8 125 -7.48713 -6.10972 -4.74688 +384 3 125 -8.35094 -6.07309 -4.26443 +385 3 125 -7.17979 -5.15984 -4.82918 +404 8 132 -5.43464 -7.98871 -1.6651 +405 3 132 -5.9106 -8.49815 -2.34471 +406 3 132 -4.94707 -8.77949 -1.36186 +407 8 133 -5.90314 -8.14906 -5.61386 +408 3 133 -5.40701 -7.69267 -6.26487 +409 3 133 -6.46318 -7.41559 -5.23194 +410 8 134 -0.889218 -8.27158 -2.20654 +411 3 134 -0.0886412 -7.84936 -2.52806 +412 3 134 -1.02714 -7.94872 -1.28997 +419 8 137 -4.49568 -6.38492 -7.32166 +420 3 137 -4.04953 -6.10174 -8.10399 +421 3 137 -3.89153 -6.04289 -6.64411 +422 8 138 -0.0654842 -5.37667 -4.53836 +431 10 1 -2.34049 -3.57713 -2.35396 +432 9 2 -1.5343 -0.427145 -3.0429 +8 4 1 1.38787 -0.31556 0.00914275 +32 8 8 4.69511 -4.41478 -2.37313 +33 3 8 4.99238 -4.5046 -1.44531 +34 3 8 4.89752 -3.43924 -2.41677 +82 3 24 2.11377 -0.42219 -7.71141 +113 8 35 7.4101 -7.54277 -6.66855 +114 3 35 6.7013 -7.67418 -5.94096 +115 3 35 8.16037 -7.72982 -6.08891 +143 8 45 0.974343 -4.85102 -7.1029 +144 3 45 0.686007 -5.13289 -6.17863 +145 3 45 0.13189 -4.92953 -7.546 +149 8 47 2.24321 -2.07846 -3.8301 +150 3 47 2.34323 -1.06178 -3.74525 +151 3 47 3.07567 -2.3669 -4.24306 +197 8 63 3.64603 -4.70697 -6.48195 +198 3 63 2.67681 -4.52999 -6.50992 +199 3 63 3.99873 -3.86729 -6.06726 +203 8 65 4.68002 -2.61283 -5.05333 +204 3 65 5.60811 -2.7285 -4.7092 +205 3 65 4.72202 -1.72164 -5.42476 +263 8 85 3.53707 -6.07136 -4.11484 +264 3 85 3.50473 -5.57698 -4.94226 +265 3 85 3.94398 -5.36655 -3.50543 +269 8 87 0.404982 -3.364 -2.29303 +270 3 87 0.982316 -2.89409 -2.90385 +271 3 87 0.778224 -3.15244 -1.41812 +275 8 89 1.37083 -6.71227 -2.55436 +276 3 89 1.57017 -6.27757 -1.719 +277 3 89 2.22147 -6.58028 -3.0164 +347 8 113 7.78163 -2.45164 -6.67356 +348 3 113 7.60138 -1.94091 -7.50265 +349 3 113 7.47754 -3.32984 -6.9418 +350 8 114 6.8008 -0.747586 -2.024 +351 3 114 6.60281 -1.55281 -2.56544 +352 3 114 6.39223 -0.935141 -1.1363 +359 8 117 7.2617 -4.97367 -7.68416 +360 3 117 7.35231 -5.87349 -7.25448 +361 3 117 6.77003 -5.19505 -8.42502 +362 8 118 7.07592 -3.04155 -3.61571 +363 3 118 7.21607 -3.97121 -3.49667 +364 3 118 7.80027 -2.83201 -4.25782 +374 8 122 7.18638 -5.93633 -3.24833 +375 3 122 6.6262 -5.7734 -2.48525 +376 3 122 6.71124 -6.62548 -3.67566 +413 8 135 4.27993 -7.68983 -0.167402 +414 3 135 4.6331 -6.88784 -0.550732 +415 3 135 4.33041 -8.36646 -0.823446 +416 8 136 5.58449 -7.75236 -4.63357 +417 3 136 4.76722 -7.15491 -4.57738 +418 3 136 5.16818 -8.59081 -4.59365 +423 3 138 0.470247 -5.95794 -3.89123 +424 3 138 0.112974 -4.46634 -4.17014 +23 8 5 -6.67622 0.622596 -0.475817 +25 3 5 -7.21902 0.453254 -1.27651 +56 8 16 -7.48006 3.59466 -4.72501 +57 3 16 -7.43055 4.08831 -5.58748 +58 3 16 -7.58031 4.30545 -4.08622 +89 8 27 -3.40162 1.41318 -1.39148 +90 3 27 -4.18839 1.52885 -1.86935 +91 3 27 -2.9116 0.877324 -2.07725 +93 3 28 -1.50249 4.36104 -0.0798924 +182 8 58 -5.09222 2.75632 -9.09621 +183 3 58 -4.43142 2.99012 -8.45578 +184 3 58 -5.8265 2.44616 -8.51921 +191 8 61 -0.365034 3.29126 -4.5031 +192 3 61 -0.723281 2.42997 -4.68991 +193 3 61 -0.518823 3.41033 -3.55526 +224 8 72 -2.18596 6.06631 -1.75283 +225 3 72 -1.69629 6.81371 -1.93372 +226 3 72 -2.97288 6.43622 -1.30516 +227 8 73 -6.77665 0.598446 -7.25451 +228 3 73 -6.15933 1.18321 -6.76906 +229 3 73 -7.59403 0.774738 -6.7844 +230 8 74 -1.34762 3.48139 -1.84735 +231 3 74 -1.66725 4.35035 -2.01569 +232 3 74 -2.11032 2.91899 -1.63838 +254 8 82 -1.83598 5.28166 -5.82021 +255 3 82 -1.35009 4.57522 -5.46851 +256 3 82 -1.51791 6.08324 -5.3429 +257 8 83 -5.28775 2.5722 -6.13575 +258 3 83 -5.92853 2.91094 -5.41719 +259 3 83 -4.82544 3.43057 -6.30132 +278 8 90 -1.15838 7.91794 -4.84341 +279 3 90 -1.74123 8.51273 -5.33711 +280 3 90 -1.24229 8.20997 -3.92559 +290 8 94 -4.18994 4.95862 -7.17586 +291 3 94 -3.36037 5.07425 -6.58377 +292 3 94 -3.92943 5.54118 -7.95934 +299 8 97 -6.60127 7.31442 -3.43069 +300 3 97 -7.38343 6.90047 -3.789 +301 3 97 -6.22625 7.68298 -4.20672 +338 8 110 -7.01575 4.94378 -7.04109 +339 3 110 -6.07545 5.10675 -7.06532 +340 3 110 -7.33438 5.52048 -7.7454 +341 8 111 -8.47349 8.21059 -0.19402 +342 3 111 -8.27017 7.77172 -1.05985 +392 8 128 -4.07781 7.21182 -0.0409381 +7 1 1 0.115324 1.26865 -0.794711 +10 7 1 2.4773 0.335921 0.00154585 +41 8 11 3.48848 4.29798 -2.90161 +42 3 11 2.94049 3.50106 -3.11466 +43 3 11 2.7903 4.95401 -2.65783 +68 8 20 4.66883 7.26816 -1.98909 +69 3 20 4.2345 6.37129 -1.99541 +70 3 20 5.53749 6.87593 -2.15754 +71 8 21 6.41557 5.08753 -2.22425 +72 3 21 5.87338 4.44071 -2.68498 +73 3 21 6.35868 4.71017 -1.31637 +77 8 23 1.76096 0.813928 -3.81004 +78 3 23 0.914043 0.468436 -3.44709 +79 3 23 1.58481 0.780597 -4.7166 +80 8 24 1.9402 0.0779119 -6.94278 +81 3 24 2.77434 0.157745 -6.56312 +83 8 25 5.34229 1.33238 -3.25846 +84 3 25 4.60378 1.45527 -2.60142 +85 3 25 5.93586 0.722934 -2.77245 +101 8 31 4.42802 0.0233905 -5.55316 +102 3 31 4.56763 0.558231 -4.70145 +103 3 31 5.01793 0.551649 -6.13212 +107 8 33 1.91318 6.40628 -2.40082 +108 3 33 2.39898 7.17491 -2.09956 +109 3 33 1.68918 6.61222 -3.29537 +140 8 44 5.88373 1.65246 -7.12931 +141 3 44 5.16244 1.86865 -7.74884 +142 3 44 6.65815 1.68598 -7.69019 +209 8 67 2.04101 4.21546 -5.93146 +210 3 67 2.0356 5.0419 -5.45515 +211 3 67 1.22685 3.79201 -5.57688 +218 8 70 8.02174 6.1253 -4.3739 +219 3 70 7.52344 5.78865 -3.6222 +220 3 70 7.42061 5.94426 -5.13352 +239 8 77 4.93294 4.88957 -6.25827 +240 3 77 5.59575 4.32666 -5.79821 +241 3 77 4.10275 4.52596 -5.91637 +248 8 80 6.64539 3.46718 -4.57212 +249 3 80 6.22199 2.67958 -4.19063 +250 3 80 7.57173 3.14915 -4.65866 +266 8 86 1.41476 6.92144 -5.0487 +267 3 86 0.501516 7.32477 -4.885 +268 3 86 1.633 7.01696 -6.01104 +302 8 98 1.3158 6.66469 -7.84046 +303 3 98 0.387529 6.3083 -7.84053 +304 3 98 1.8599 5.90426 -8.22982 +305 8 99 4.84527 6.50891 -8.47768 +306 3 99 4.80906 5.88162 -7.66956 +307 3 99 5.71373 6.91461 -8.42737 +308 8 100 2.45308 4.32359 -8.70477 +309 3 100 2.35664 4.08087 -7.77999 +310 3 100 3.28349 4.00604 -8.92463 +3 2 1 -0.922677 -1.03179 0.599533 +12 3 1 -5.49052 -0.457239 3.58782 +35 8 9 -6.09464 -1.94237 0.262826 +36 3 9 -5.37362 -2.50433 0.538198 +38 8 10 -4.28779 -5.26476 3.72243 +39 3 10 -4.6861 -4.65154 3.04564 +40 3 10 -4.91185 -5.30921 4.48727 +50 8 14 -4.18842 -3.61606 1.25408 +51 3 14 -3.65866 -2.94469 1.74613 +52 3 14 -3.6364 -4.40555 1.21851 +65 8 19 -0.773535 -7.38494 0.429415 +66 3 19 -1.08842 -8.21337 0.825553 +67 3 19 -1.44133 -6.73695 0.769075 +131 8 41 -2.98869 -6.08563 1.4527 +132 3 41 -3.77781 -6.51846 1.12323 +133 3 41 -3.09527 -6.09058 2.43922 +146 8 46 -3.00152 -1.49151 2.7514 +147 3 46 -3.63459 -1.88638 3.39051 +148 3 46 -3.03712 -0.541594 3.00421 +155 8 49 -4.82984 -2.38103 4.61921 +156 3 49 -4.13399 -2.10093 5.22145 +157 3 49 -5.29871 -3.11341 4.99878 +188 8 60 -0.907777 -3.21281 3.24945 +189 3 60 -1.50327 -2.41908 3.15562 +190 3 60 -0.168049 -2.80855 3.73885 +212 8 68 -7.24607 -0.0185611 6.08499 +213 3 68 -7.14871 -0.613888 6.83203 +214 3 68 -7.85375 -0.465215 5.46275 +245 8 79 -6.02816 -4.8527 5.73777 +246 3 79 -6.61945 -4.39142 6.34077 +247 3 79 -6.04075 -5.75446 6.16751 +296 8 96 -5.40685 -7.25509 0.99572 +297 3 96 -5.55637 -7.39682 0.0673692 +298 3 96 -5.56979 -8.20816 1.34891 +314 8 102 -2.66369 -1.0489 5.83926 +315 3 102 -3.19518 -0.247032 5.90828 +316 3 102 -1.80043 -0.616707 5.73092 +320 8 104 -2.4476 -3.52821 6.92582 +321 3 104 -2.1914 -4.09197 6.11655 +322 3 104 -2.36115 -2.59563 6.61767 +323 8 105 -1.84285 -5.16294 4.8383 +324 3 105 -1.33026 -4.55676 4.27581 +325 3 105 -2.75705 -5.20326 4.41771 +332 8 108 -0.965874 -7.6801 5.37552 +333 3 108 -1.20229 -6.75466 5.2301 +334 3 108 -1.77962 -7.98424 5.6591 +371 8 121 -7.44402 -3.84329 7.88153 +372 3 121 -7.29974 -4.33061 8.72216 +373 3 121 -8.23777 -4.26046 7.64115 +377 8 123 -6.82819 -4.89363 0.909626 +378 3 123 -6.472 -5.7279 1.0805 +379 3 123 -6.03173 -4.47694 1.14904 +380 8 124 -8.01787 -1.38384 2.20804 +381 3 124 -7.36883 -1.67506 1.56324 +382 3 124 -7.90602 -0.476275 2.11323 +425 8 139 -6.45634 -6.99438 7.40077 +426 3 139 -7.19223 -7.64962 7.49709 +427 3 139 -5.91039 -7.10881 8.23152 +9 7 1 1.28811 -1.57761 0.00331722 +29 8 7 3.45783 -2.00891 1.54582 +30 3 7 3.1325 -2.9224 1.40987 +31 3 7 2.76594 -1.65275 0.884415 +47 8 13 5.78916 -5.00997 0.0270852 +48 3 13 5.05574 -5.01173 0.718713 +49 3 13 6.4316 -4.42225 0.473136 +62 8 18 6.52136 -5.7885 3.21634 +63 3 18 5.66784 -5.60525 2.8589 +64 3 18 6.71791 -6.60719 2.70813 +86 8 26 4.91237 -1.19193 5.23019 +87 3 26 4.92448 -0.488204 5.89285 +88 3 26 4.17456 -0.885967 4.6682 +125 8 39 7.42192 -1.8021 7.62451 +126 3 39 6.74646 -1.52657 6.96989 +127 3 39 7.88826 -2.58714 7.21996 +134 8 42 1.73842 -7.10767 5.52075 +135 3 42 1.85957 -7.55071 6.38249 +136 3 42 0.780395 -7.30133 5.44877 +137 8 43 4.91725 -3.8742 5.8467 +138 3 43 4.32854 -3.89113 6.60177 +139 3 43 4.87386 -2.89909 5.55008 +152 8 48 1.43555 -2.17655 7.96779 +153 3 48 0.791605 -2.48293 8.65341 +154 3 48 2.18775 -2.87475 7.94221 +167 8 53 2.6243 -0.537905 3.72537 +168 3 53 2.92388 -0.88107 2.92105 +169 3 53 2.1123 -1.29845 4.05078 +176 8 56 3.74482 -4.99837 1.85301 +177 3 56 3.31501 -4.92517 2.72283 +178 3 56 3.00352 -5.37437 1.2756 +260 8 84 2.7724 -4.89634 4.41877 +261 3 84 3.58467 -4.78064 4.95336 +262 3 84 2.39572 -5.78347 4.78057 +272 8 88 1.30415 -2.61612 4.85904 +273 3 88 1.35384 -2.60601 5.85149 +274 3 88 1.79404 -3.44887 4.64245 +284 8 92 7.43919 -4.8248 6.13073 +285 3 92 6.51127 -4.53922 5.93534 +286 3 92 7.62212 -5.21177 5.30679 +287 8 93 5.80508 -1.12921 0.489078 +288 3 93 4.90503 -1.34829 0.724709 +289 3 93 6.18162 -1.85049 1.02882 +335 8 109 3.12638 -4.33177 7.88145 +336 3 109 2.48432 -5.04756 7.83301 +337 3 109 3.50843 -4.50698 8.6981 +365 8 119 7.05377 -3.2791 1.79618 +366 3 119 7.80776 -2.71784 2.04242 +367 3 119 7.16948 -4.03623 2.41151 +368 8 120 7.7084 -1.16075 4.74389 +369 3 120 6.70673 -1.18622 4.59694 +370 3 120 7.95743 -1.1939 3.78486 +389 8 127 2.28602 -8.01135 8.03181 +390 3 127 1.93015 -8.77476 8.46391 +391 3 127 3.04682 -7.81509 8.54373 +398 8 130 1.87734 -6.21976 0.237335 +399 3 130 1.00438 -6.62939 0.362006 +400 3 130 2.52951 -6.92167 0.195008 +401 8 131 6.4788 -8.04194 1.54122 +402 3 131 7.13323 -8.22949 0.84449 +403 3 131 5.69092 -7.98805 0.940356 +2 2 1 -1.95148 0.358702 0.315318 +11 8 1 -5.18073 0.421589 3.25914 +13 3 1 -4.84075 0.910713 4.05452 +17 8 3 -4.38529 4.8834 1.34105 +18 3 3 -4.57647 3.91435 1.33235 +19 3 3 -3.42711 4.82826 1.31722 +44 8 12 -1.35802 2.33254 3.55581 +45 3 12 -1.9773 3.02945 3.93479 +46 3 12 -0.763855 2.83475 3.13348 +53 8 15 -2.85524 4.34276 4.84987 +54 3 15 -2.82813 5.32378 4.66116 +55 3 15 -3.85497 4.23889 5.07649 +92 8 28 -1.58166 4.59906 0.896794 +94 3 28 -0.800309 4.1561 1.28566 +98 8 30 -1.14244 5.05296 6.98481 +99 3 30 -1.93648 5.34069 7.58827 +100 3 30 -1.62702 4.66776 6.22341 +104 8 32 -4.59565 0.919169 5.88527 +105 3 32 -4.56414 1.70075 6.53139 +106 3 32 -5.46551 0.533956 6.08676 +110 8 34 -3.71453 6.32609 7.49818 +111 3 34 -3.26391 6.74846 6.74288 +112 3 34 -4.63787 6.29735 7.21343 +116 8 36 -7.0937 2.49839 4.82071 +117 3 36 -7.79119 2.5143 4.20373 +118 3 36 -7.19252 1.56587 5.22962 +119 8 37 -7.02909 6.82835 1.70093 +120 3 37 -6.32242 6.15118 1.68265 +121 3 37 -7.79388 6.30288 2.16134 +128 8 40 -5.54488 4.47403 5.8144 +129 3 40 -5.354 3.94269 6.59061 +130 3 40 -6.17264 3.85793 5.3947 +206 8 66 -4.41562 2.17352 1.25263 +207 3 66 -4.32556 1.70289 0.411774 +208 3 66 -4.63428 1.42447 1.88645 +233 8 75 -0.322983 7.26755 3.73594 +234 3 75 -0.424116 8.0511 4.33907 +251 8 81 -5.70633 6.98733 4.78398 +252 3 81 -5.79948 6.04339 5.2191 +253 3 81 -6.57233 7.26568 4.38844 +326 8 106 -0.38249 0.286762 5.10338 +328 3 106 -0.726398 1.0127 4.52126 +343 3 111 -7.89865 7.75923 0.430062 +353 8 115 -7.55687 1.32828 2.01469 +354 3 115 -7.34827 1.3291 1.04619 +355 3 115 -6.69585 1.30336 2.44498 +386 8 126 -2.98503 7.16486 4.98005 +387 3 126 -3.90699 7.23036 4.74234 +388 3 126 -2.59155 7.30467 4.12028 +393 3 128 -4.40548 6.30302 0.378388 +394 3 128 -3.32859 7.42203 0.52819 +395 8 129 -1.7685 7.28219 1.44348 +396 3 129 -1.58902 6.3565 1.19556 +397 3 129 -1.19071 7.26438 2.23327 +5 5 1 0.121514 0.571384 0.0240418 +6 1 1 0.125787 1.1408 0.905754 +14 8 2 6.06918 3.90821 0.287597 +15 3 2 5.638 3.17769 0.762394 +16 3 2 6.20403 4.56705 1.00389 +26 8 6 0.712917 3.4491 1.93183 +27 3 6 1.36392 3.34988 1.22556 +28 3 6 1.3242 3.48654 2.68174 +59 8 17 6.36693 6.15573 2.14065 +60 3 17 5.47772 6.09569 2.43232 +61 3 17 6.37007 7.078 1.93593 +74 8 22 7.27089 3.56146 5.75892 +75 3 22 7.20323 3.03036 4.98561 +76 3 22 7.59281 4.42612 5.35589 +95 8 29 3.93327 5.75369 3.2615 +96 3 29 3.76646 6.03915 4.17503 +97 3 29 3.53772 4.88351 3.28868 +122 8 38 1.09327 6.35656 6.0174 +123 3 38 1.02615 7.15054 6.57366 +124 3 38 0.402151 5.73289 6.40422 +194 8 62 7.21681 2.21664 3.36501 +195 3 62 7.90869 1.90227 2.73136 +196 3 62 6.43959 2.00438 2.86819 +200 8 64 1.45409 3.00567 5.95346 +201 3 64 0.61524 2.50908 6.23214 +202 3 64 1.62078 3.53886 6.70207 +215 8 69 3.86472 6.10126 6.00233 +216 3 69 2.87207 6.08819 5.97577 +217 3 69 3.98964 6.20712 6.93557 +221 8 71 4.97804 1.44641 1.4435 +222 3 71 4.07507 1.36216 1.16559 +223 3 71 5.39307 0.532774 1.21421 +235 3 75 0.390987 6.74117 4.22263 +236 8 76 2.85852 3.24199 3.64053 +237 3 76 2.41959 3.13836 4.48386 +238 3 76 3.41308 2.46572 3.61272 +242 8 78 6.30484 7.57859 6.01165 +243 3 78 5.53741 6.97734 5.95949 +244 3 78 6.09563 8.36919 5.49366 +311 8 101 4.77457 3.53622 6.88111 +312 3 101 5.70014 3.56205 6.57602 +313 3 101 4.47668 4.23815 6.3552 +327 3 106 0.490283 0.162909 4.74126 +329 8 107 5.24514 0.804468 6.99703 +330 3 107 4.99097 1.76277 6.85804 +331 3 107 6.14301 0.912946 7.34908 +344 8 112 7.92791 5.87811 4.35753 +345 3 112 7.4715 6.49808 4.9076 +346 3 112 7.32977 5.8285 3.66339 +356 8 116 7.71939 1.76696 7.83368 +357 3 116 8.59257 1.38603 7.69749 +358 3 116 7.70513 2.52709 7.14272 +428 8 140 8.37225 8.30209 7.88101 +429 3 140 7.65892 8.16124 7.2136 +430 3 140 7.90403 8.74065 8.57759 diff --git a/src/bundles/mdanalysis/test-data/gly.psf b/src/bundles/mdanalysis/test-data/gly.psf new file mode 100644 index 0000000000..4e58e6ddb1 --- /dev/null +++ b/src/bundles/mdanalysis/test-data/gly.psf @@ -0,0 +1,584 @@ +PSF EXT XPLOR + + 5 !NTITLE +* LAMMPS psf file via write_psf, version 29 Aug 2024, timestep = 0, units = real +* II,LSEGID,LRESID,LRES,TYPE(I),IAC(I),CG(I),AMASS(I),IMOVE(I) +* expanded format EXT: +* (I10,1X,A8,1X,A8,1X,A8,1X,A8,1X,A4,1X,2G14.6,I8) XPLOR +* [https://userguide.mdanalysis.org/stable/formats/reference/psf.html] + + 432 !NATOM + 1 PROA 1 GLY N NH3 -0.300000 14.007 0 + 2 PROA 1 GLY HT1 HC 0.330000 1.008 0 + 3 PROA 1 GLY HT2 HC 0.330000 1.008 0 + 4 PROA 1 GLY HT3 HC 0.330000 1.008 0 + 5 PROA 1 GLY CA CT2 0.130000 12.011 0 + 6 PROA 1 GLY HA1 HB2 0.090000 1.008 0 + 7 PROA 1 GLY HA2 HB2 0.090000 1.008 0 + 8 PROA 1 GLY C CC 0.340000 12.011 0 + 9 PROA 1 GLY OT1 OC -0.670000 15.999 0 + 10 PROA 1 GLY OT2 OC -0.670000 15.999 0 + 11 SOLV 1 TIP3 OH2 OT -0.834000 15.999 0 + 12 SOLV 1 TIP3 H1 HT 0.417000 1.008 0 + 13 SOLV 1 TIP3 H2 HT 0.417000 1.008 0 + 14 SOLV 2 TIP3 OH2 OT -0.834000 15.999 0 + 15 SOLV 2 TIP3 H1 HT 0.417000 1.008 0 + 16 SOLV 2 TIP3 H2 HT 0.417000 1.008 0 + 17 SOLV 3 TIP3 OH2 OT -0.834000 15.999 0 + 18 SOLV 3 TIP3 H1 HT 0.417000 1.008 0 + 19 SOLV 3 TIP3 H2 HT 0.417000 1.008 0 + 20 SOLV 4 TIP3 OH2 OT -0.834000 15.999 0 + 21 SOLV 4 TIP3 H1 HT 0.417000 1.008 0 + 22 SOLV 4 TIP3 H2 HT 0.417000 1.008 0 + 23 SOLV 5 TIP3 OH2 OT -0.834000 15.999 0 + 24 SOLV 5 TIP3 H1 HT 0.417000 1.008 0 + 25 SOLV 5 TIP3 H2 HT 0.417000 1.008 0 + 26 SOLV 6 TIP3 OH2 OT -0.834000 15.999 0 + 27 SOLV 6 TIP3 H1 HT 0.417000 1.008 0 + 28 SOLV 6 TIP3 H2 HT 0.417000 1.008 0 + 29 SOLV 7 TIP3 OH2 OT -0.834000 15.999 0 + 30 SOLV 7 TIP3 H1 HT 0.417000 1.008 0 + 31 SOLV 7 TIP3 H2 HT 0.417000 1.008 0 + 32 SOLV 8 TIP3 OH2 OT -0.834000 15.999 0 + 33 SOLV 8 TIP3 H1 HT 0.417000 1.008 0 + 34 SOLV 8 TIP3 H2 HT 0.417000 1.008 0 + 35 SOLV 9 TIP3 OH2 OT -0.834000 15.999 0 + 36 SOLV 9 TIP3 H1 HT 0.417000 1.008 0 + 37 SOLV 9 TIP3 H2 HT 0.417000 1.008 0 + 38 SOLV 10 TIP3 OH2 OT -0.834000 15.999 0 + 39 SOLV 10 TIP3 H1 HT 0.417000 1.008 0 + 40 SOLV 10 TIP3 H2 HT 0.417000 1.008 0 + 41 SOLV 11 TIP3 OH2 OT -0.834000 15.999 0 + 42 SOLV 11 TIP3 H1 HT 0.417000 1.008 0 + 43 SOLV 11 TIP3 H2 HT 0.417000 1.008 0 + 44 SOLV 12 TIP3 OH2 OT -0.834000 15.999 0 + 45 SOLV 12 TIP3 H1 HT 0.417000 1.008 0 + 46 SOLV 12 TIP3 H2 HT 0.417000 1.008 0 + 47 SOLV 13 TIP3 OH2 OT -0.834000 15.999 0 + 48 SOLV 13 TIP3 H1 HT 0.417000 1.008 0 + 49 SOLV 13 TIP3 H2 HT 0.417000 1.008 0 + 50 SOLV 14 TIP3 OH2 OT -0.834000 15.999 0 + 51 SOLV 14 TIP3 H1 HT 0.417000 1.008 0 + 52 SOLV 14 TIP3 H2 HT 0.417000 1.008 0 + 53 SOLV 15 TIP3 OH2 OT -0.834000 15.999 0 + 54 SOLV 15 TIP3 H1 HT 0.417000 1.008 0 + 55 SOLV 15 TIP3 H2 HT 0.417000 1.008 0 + 56 SOLV 16 TIP3 OH2 OT -0.834000 15.999 0 + 57 SOLV 16 TIP3 H1 HT 0.417000 1.008 0 + 58 SOLV 16 TIP3 H2 HT 0.417000 1.008 0 + 59 SOLV 17 TIP3 OH2 OT -0.834000 15.999 0 + 60 SOLV 17 TIP3 H1 HT 0.417000 1.008 0 + 61 SOLV 17 TIP3 H2 HT 0.417000 1.008 0 + 62 SOLV 18 TIP3 OH2 OT -0.834000 15.999 0 + 63 SOLV 18 TIP3 H1 HT 0.417000 1.008 0 + 64 SOLV 18 TIP3 H2 HT 0.417000 1.008 0 + 65 SOLV 19 TIP3 OH2 OT -0.834000 15.999 0 + 66 SOLV 19 TIP3 H1 HT 0.417000 1.008 0 + 67 SOLV 19 TIP3 H2 HT 0.417000 1.008 0 + 68 SOLV 20 TIP3 OH2 OT -0.834000 15.999 0 + 69 SOLV 20 TIP3 H1 HT 0.417000 1.008 0 + 70 SOLV 20 TIP3 H2 HT 0.417000 1.008 0 + 71 SOLV 21 TIP3 OH2 OT -0.834000 15.999 0 + 72 SOLV 21 TIP3 H1 HT 0.417000 1.008 0 + 73 SOLV 21 TIP3 H2 HT 0.417000 1.008 0 + 74 SOLV 22 TIP3 OH2 OT -0.834000 15.999 0 + 75 SOLV 22 TIP3 H1 HT 0.417000 1.008 0 + 76 SOLV 22 TIP3 H2 HT 0.417000 1.008 0 + 77 SOLV 23 TIP3 OH2 OT -0.834000 15.999 0 + 78 SOLV 23 TIP3 H1 HT 0.417000 1.008 0 + 79 SOLV 23 TIP3 H2 HT 0.417000 1.008 0 + 80 SOLV 24 TIP3 OH2 OT -0.834000 15.999 0 + 81 SOLV 24 TIP3 H1 HT 0.417000 1.008 0 + 82 SOLV 24 TIP3 H2 HT 0.417000 1.008 0 + 83 SOLV 25 TIP3 OH2 OT -0.834000 15.999 0 + 84 SOLV 25 TIP3 H1 HT 0.417000 1.008 0 + 85 SOLV 25 TIP3 H2 HT 0.417000 1.008 0 + 86 SOLV 26 TIP3 OH2 OT -0.834000 15.999 0 + 87 SOLV 26 TIP3 H1 HT 0.417000 1.008 0 + 88 SOLV 26 TIP3 H2 HT 0.417000 1.008 0 + 89 SOLV 27 TIP3 OH2 OT -0.834000 15.999 0 + 90 SOLV 27 TIP3 H1 HT 0.417000 1.008 0 + 91 SOLV 27 TIP3 H2 HT 0.417000 1.008 0 + 92 SOLV 28 TIP3 OH2 OT -0.834000 15.999 0 + 93 SOLV 28 TIP3 H1 HT 0.417000 1.008 0 + 94 SOLV 28 TIP3 H2 HT 0.417000 1.008 0 + 95 SOLV 29 TIP3 OH2 OT -0.834000 15.999 0 + 96 SOLV 29 TIP3 H1 HT 0.417000 1.008 0 + 97 SOLV 29 TIP3 H2 HT 0.417000 1.008 0 + 98 SOLV 30 TIP3 OH2 OT -0.834000 15.999 0 + 99 SOLV 30 TIP3 H1 HT 0.417000 1.008 0 + 100 SOLV 30 TIP3 H2 HT 0.417000 1.008 0 + 101 SOLV 31 TIP3 OH2 OT -0.834000 15.999 0 + 102 SOLV 31 TIP3 H1 HT 0.417000 1.008 0 + 103 SOLV 31 TIP3 H2 HT 0.417000 1.008 0 + 104 SOLV 32 TIP3 OH2 OT -0.834000 15.999 0 + 105 SOLV 32 TIP3 H1 HT 0.417000 1.008 0 + 106 SOLV 32 TIP3 H2 HT 0.417000 1.008 0 + 107 SOLV 33 TIP3 OH2 OT -0.834000 15.999 0 + 108 SOLV 33 TIP3 H1 HT 0.417000 1.008 0 + 109 SOLV 33 TIP3 H2 HT 0.417000 1.008 0 + 110 SOLV 34 TIP3 OH2 OT -0.834000 15.999 0 + 111 SOLV 34 TIP3 H1 HT 0.417000 1.008 0 + 112 SOLV 34 TIP3 H2 HT 0.417000 1.008 0 + 113 SOLV 35 TIP3 OH2 OT -0.834000 15.999 0 + 114 SOLV 35 TIP3 H1 HT 0.417000 1.008 0 + 115 SOLV 35 TIP3 H2 HT 0.417000 1.008 0 + 116 SOLV 36 TIP3 OH2 OT -0.834000 15.999 0 + 117 SOLV 36 TIP3 H1 HT 0.417000 1.008 0 + 118 SOLV 36 TIP3 H2 HT 0.417000 1.008 0 + 119 SOLV 37 TIP3 OH2 OT -0.834000 15.999 0 + 120 SOLV 37 TIP3 H1 HT 0.417000 1.008 0 + 121 SOLV 37 TIP3 H2 HT 0.417000 1.008 0 + 122 SOLV 38 TIP3 OH2 OT -0.834000 15.999 0 + 123 SOLV 38 TIP3 H1 HT 0.417000 1.008 0 + 124 SOLV 38 TIP3 H2 HT 0.417000 1.008 0 + 125 SOLV 39 TIP3 OH2 OT -0.834000 15.999 0 + 126 SOLV 39 TIP3 H1 HT 0.417000 1.008 0 + 127 SOLV 39 TIP3 H2 HT 0.417000 1.008 0 + 128 SOLV 40 TIP3 OH2 OT -0.834000 15.999 0 + 129 SOLV 40 TIP3 H1 HT 0.417000 1.008 0 + 130 SOLV 40 TIP3 H2 HT 0.417000 1.008 0 + 131 SOLV 41 TIP3 OH2 OT -0.834000 15.999 0 + 132 SOLV 41 TIP3 H1 HT 0.417000 1.008 0 + 133 SOLV 41 TIP3 H2 HT 0.417000 1.008 0 + 134 SOLV 42 TIP3 OH2 OT -0.834000 15.999 0 + 135 SOLV 42 TIP3 H1 HT 0.417000 1.008 0 + 136 SOLV 42 TIP3 H2 HT 0.417000 1.008 0 + 137 SOLV 43 TIP3 OH2 OT -0.834000 15.999 0 + 138 SOLV 43 TIP3 H1 HT 0.417000 1.008 0 + 139 SOLV 43 TIP3 H2 HT 0.417000 1.008 0 + 140 SOLV 44 TIP3 OH2 OT -0.834000 15.999 0 + 141 SOLV 44 TIP3 H1 HT 0.417000 1.008 0 + 142 SOLV 44 TIP3 H2 HT 0.417000 1.008 0 + 143 SOLV 45 TIP3 OH2 OT -0.834000 15.999 0 + 144 SOLV 45 TIP3 H1 HT 0.417000 1.008 0 + 145 SOLV 45 TIP3 H2 HT 0.417000 1.008 0 + 146 SOLV 46 TIP3 OH2 OT -0.834000 15.999 0 + 147 SOLV 46 TIP3 H1 HT 0.417000 1.008 0 + 148 SOLV 46 TIP3 H2 HT 0.417000 1.008 0 + 149 SOLV 47 TIP3 OH2 OT -0.834000 15.999 0 + 150 SOLV 47 TIP3 H1 HT 0.417000 1.008 0 + 151 SOLV 47 TIP3 H2 HT 0.417000 1.008 0 + 152 SOLV 48 TIP3 OH2 OT -0.834000 15.999 0 + 153 SOLV 48 TIP3 H1 HT 0.417000 1.008 0 + 154 SOLV 48 TIP3 H2 HT 0.417000 1.008 0 + 155 SOLV 49 TIP3 OH2 OT -0.834000 15.999 0 + 156 SOLV 49 TIP3 H1 HT 0.417000 1.008 0 + 157 SOLV 49 TIP3 H2 HT 0.417000 1.008 0 + 158 SOLV 50 TIP3 OH2 OT -0.834000 15.999 0 + 159 SOLV 50 TIP3 H1 HT 0.417000 1.008 0 + 160 SOLV 50 TIP3 H2 HT 0.417000 1.008 0 + 161 SOLV 51 TIP3 OH2 OT -0.834000 15.999 0 + 162 SOLV 51 TIP3 H1 HT 0.417000 1.008 0 + 163 SOLV 51 TIP3 H2 HT 0.417000 1.008 0 + 164 SOLV 52 TIP3 OH2 OT -0.834000 15.999 0 + 165 SOLV 52 TIP3 H1 HT 0.417000 1.008 0 + 166 SOLV 52 TIP3 H2 HT 0.417000 1.008 0 + 167 SOLV 53 TIP3 OH2 OT -0.834000 15.999 0 + 168 SOLV 53 TIP3 H1 HT 0.417000 1.008 0 + 169 SOLV 53 TIP3 H2 HT 0.417000 1.008 0 + 170 SOLV 54 TIP3 OH2 OT -0.834000 15.999 0 + 171 SOLV 54 TIP3 H1 HT 0.417000 1.008 0 + 172 SOLV 54 TIP3 H2 HT 0.417000 1.008 0 + 173 SOLV 55 TIP3 OH2 OT -0.834000 15.999 0 + 174 SOLV 55 TIP3 H1 HT 0.417000 1.008 0 + 175 SOLV 55 TIP3 H2 HT 0.417000 1.008 0 + 176 SOLV 56 TIP3 OH2 OT -0.834000 15.999 0 + 177 SOLV 56 TIP3 H1 HT 0.417000 1.008 0 + 178 SOLV 56 TIP3 H2 HT 0.417000 1.008 0 + 179 SOLV 57 TIP3 OH2 OT -0.834000 15.999 0 + 180 SOLV 57 TIP3 H1 HT 0.417000 1.008 0 + 181 SOLV 57 TIP3 H2 HT 0.417000 1.008 0 + 182 SOLV 58 TIP3 OH2 OT -0.834000 15.999 0 + 183 SOLV 58 TIP3 H1 HT 0.417000 1.008 0 + 184 SOLV 58 TIP3 H2 HT 0.417000 1.008 0 + 185 SOLV 59 TIP3 OH2 OT -0.834000 15.999 0 + 186 SOLV 59 TIP3 H1 HT 0.417000 1.008 0 + 187 SOLV 59 TIP3 H2 HT 0.417000 1.008 0 + 188 SOLV 60 TIP3 OH2 OT -0.834000 15.999 0 + 189 SOLV 60 TIP3 H1 HT 0.417000 1.008 0 + 190 SOLV 60 TIP3 H2 HT 0.417000 1.008 0 + 191 SOLV 61 TIP3 OH2 OT -0.834000 15.999 0 + 192 SOLV 61 TIP3 H1 HT 0.417000 1.008 0 + 193 SOLV 61 TIP3 H2 HT 0.417000 1.008 0 + 194 SOLV 62 TIP3 OH2 OT -0.834000 15.999 0 + 195 SOLV 62 TIP3 H1 HT 0.417000 1.008 0 + 196 SOLV 62 TIP3 H2 HT 0.417000 1.008 0 + 197 SOLV 63 TIP3 OH2 OT -0.834000 15.999 0 + 198 SOLV 63 TIP3 H1 HT 0.417000 1.008 0 + 199 SOLV 63 TIP3 H2 HT 0.417000 1.008 0 + 200 SOLV 64 TIP3 OH2 OT -0.834000 15.999 0 + 201 SOLV 64 TIP3 H1 HT 0.417000 1.008 0 + 202 SOLV 64 TIP3 H2 HT 0.417000 1.008 0 + 203 SOLV 65 TIP3 OH2 OT -0.834000 15.999 0 + 204 SOLV 65 TIP3 H1 HT 0.417000 1.008 0 + 205 SOLV 65 TIP3 H2 HT 0.417000 1.008 0 + 206 SOLV 66 TIP3 OH2 OT -0.834000 15.999 0 + 207 SOLV 66 TIP3 H1 HT 0.417000 1.008 0 + 208 SOLV 66 TIP3 H2 HT 0.417000 1.008 0 + 209 SOLV 67 TIP3 OH2 OT -0.834000 15.999 0 + 210 SOLV 67 TIP3 H1 HT 0.417000 1.008 0 + 211 SOLV 67 TIP3 H2 HT 0.417000 1.008 0 + 212 SOLV 68 TIP3 OH2 OT -0.834000 15.999 0 + 213 SOLV 68 TIP3 H1 HT 0.417000 1.008 0 + 214 SOLV 68 TIP3 H2 HT 0.417000 1.008 0 + 215 SOLV 69 TIP3 OH2 OT -0.834000 15.999 0 + 216 SOLV 69 TIP3 H1 HT 0.417000 1.008 0 + 217 SOLV 69 TIP3 H2 HT 0.417000 1.008 0 + 218 SOLV 70 TIP3 OH2 OT -0.834000 15.999 0 + 219 SOLV 70 TIP3 H1 HT 0.417000 1.008 0 + 220 SOLV 70 TIP3 H2 HT 0.417000 1.008 0 + 221 SOLV 71 TIP3 OH2 OT -0.834000 15.999 0 + 222 SOLV 71 TIP3 H1 HT 0.417000 1.008 0 + 223 SOLV 71 TIP3 H2 HT 0.417000 1.008 0 + 224 SOLV 72 TIP3 OH2 OT -0.834000 15.999 0 + 225 SOLV 72 TIP3 H1 HT 0.417000 1.008 0 + 226 SOLV 72 TIP3 H2 HT 0.417000 1.008 0 + 227 SOLV 73 TIP3 OH2 OT -0.834000 15.999 0 + 228 SOLV 73 TIP3 H1 HT 0.417000 1.008 0 + 229 SOLV 73 TIP3 H2 HT 0.417000 1.008 0 + 230 SOLV 74 TIP3 OH2 OT -0.834000 15.999 0 + 231 SOLV 74 TIP3 H1 HT 0.417000 1.008 0 + 232 SOLV 74 TIP3 H2 HT 0.417000 1.008 0 + 233 SOLV 75 TIP3 OH2 OT -0.834000 15.999 0 + 234 SOLV 75 TIP3 H1 HT 0.417000 1.008 0 + 235 SOLV 75 TIP3 H2 HT 0.417000 1.008 0 + 236 SOLV 76 TIP3 OH2 OT -0.834000 15.999 0 + 237 SOLV 76 TIP3 H1 HT 0.417000 1.008 0 + 238 SOLV 76 TIP3 H2 HT 0.417000 1.008 0 + 239 SOLV 77 TIP3 OH2 OT -0.834000 15.999 0 + 240 SOLV 77 TIP3 H1 HT 0.417000 1.008 0 + 241 SOLV 77 TIP3 H2 HT 0.417000 1.008 0 + 242 SOLV 78 TIP3 OH2 OT -0.834000 15.999 0 + 243 SOLV 78 TIP3 H1 HT 0.417000 1.008 0 + 244 SOLV 78 TIP3 H2 HT 0.417000 1.008 0 + 245 SOLV 79 TIP3 OH2 OT -0.834000 15.999 0 + 246 SOLV 79 TIP3 H1 HT 0.417000 1.008 0 + 247 SOLV 79 TIP3 H2 HT 0.417000 1.008 0 + 248 SOLV 80 TIP3 OH2 OT -0.834000 15.999 0 + 249 SOLV 80 TIP3 H1 HT 0.417000 1.008 0 + 250 SOLV 80 TIP3 H2 HT 0.417000 1.008 0 + 251 SOLV 81 TIP3 OH2 OT -0.834000 15.999 0 + 252 SOLV 81 TIP3 H1 HT 0.417000 1.008 0 + 253 SOLV 81 TIP3 H2 HT 0.417000 1.008 0 + 254 SOLV 82 TIP3 OH2 OT -0.834000 15.999 0 + 255 SOLV 82 TIP3 H1 HT 0.417000 1.008 0 + 256 SOLV 82 TIP3 H2 HT 0.417000 1.008 0 + 257 SOLV 83 TIP3 OH2 OT -0.834000 15.999 0 + 258 SOLV 83 TIP3 H1 HT 0.417000 1.008 0 + 259 SOLV 83 TIP3 H2 HT 0.417000 1.008 0 + 260 SOLV 84 TIP3 OH2 OT -0.834000 15.999 0 + 261 SOLV 84 TIP3 H1 HT 0.417000 1.008 0 + 262 SOLV 84 TIP3 H2 HT 0.417000 1.008 0 + 263 SOLV 85 TIP3 OH2 OT -0.834000 15.999 0 + 264 SOLV 85 TIP3 H1 HT 0.417000 1.008 0 + 265 SOLV 85 TIP3 H2 HT 0.417000 1.008 0 + 266 SOLV 86 TIP3 OH2 OT -0.834000 15.999 0 + 267 SOLV 86 TIP3 H1 HT 0.417000 1.008 0 + 268 SOLV 86 TIP3 H2 HT 0.417000 1.008 0 + 269 SOLV 87 TIP3 OH2 OT -0.834000 15.999 0 + 270 SOLV 87 TIP3 H1 HT 0.417000 1.008 0 + 271 SOLV 87 TIP3 H2 HT 0.417000 1.008 0 + 272 SOLV 88 TIP3 OH2 OT -0.834000 15.999 0 + 273 SOLV 88 TIP3 H1 HT 0.417000 1.008 0 + 274 SOLV 88 TIP3 H2 HT 0.417000 1.008 0 + 275 SOLV 89 TIP3 OH2 OT -0.834000 15.999 0 + 276 SOLV 89 TIP3 H1 HT 0.417000 1.008 0 + 277 SOLV 89 TIP3 H2 HT 0.417000 1.008 0 + 278 SOLV 90 TIP3 OH2 OT -0.834000 15.999 0 + 279 SOLV 90 TIP3 H1 HT 0.417000 1.008 0 + 280 SOLV 90 TIP3 H2 HT 0.417000 1.008 0 + 281 SOLV 91 TIP3 OH2 OT -0.834000 15.999 0 + 282 SOLV 91 TIP3 H1 HT 0.417000 1.008 0 + 283 SOLV 91 TIP3 H2 HT 0.417000 1.008 0 + 284 SOLV 92 TIP3 OH2 OT -0.834000 15.999 0 + 285 SOLV 92 TIP3 H1 HT 0.417000 1.008 0 + 286 SOLV 92 TIP3 H2 HT 0.417000 1.008 0 + 287 SOLV 93 TIP3 OH2 OT -0.834000 15.999 0 + 288 SOLV 93 TIP3 H1 HT 0.417000 1.008 0 + 289 SOLV 93 TIP3 H2 HT 0.417000 1.008 0 + 290 SOLV 94 TIP3 OH2 OT -0.834000 15.999 0 + 291 SOLV 94 TIP3 H1 HT 0.417000 1.008 0 + 292 SOLV 94 TIP3 H2 HT 0.417000 1.008 0 + 293 SOLV 95 TIP3 OH2 OT -0.834000 15.999 0 + 294 SOLV 95 TIP3 H1 HT 0.417000 1.008 0 + 295 SOLV 95 TIP3 H2 HT 0.417000 1.008 0 + 296 SOLV 96 TIP3 OH2 OT -0.834000 15.999 0 + 297 SOLV 96 TIP3 H1 HT 0.417000 1.008 0 + 298 SOLV 96 TIP3 H2 HT 0.417000 1.008 0 + 299 SOLV 97 TIP3 OH2 OT -0.834000 15.999 0 + 300 SOLV 97 TIP3 H1 HT 0.417000 1.008 0 + 301 SOLV 97 TIP3 H2 HT 0.417000 1.008 0 + 302 SOLV 98 TIP3 OH2 OT -0.834000 15.999 0 + 303 SOLV 98 TIP3 H1 HT 0.417000 1.008 0 + 304 SOLV 98 TIP3 H2 HT 0.417000 1.008 0 + 305 SOLV 99 TIP3 OH2 OT -0.834000 15.999 0 + 306 SOLV 99 TIP3 H1 HT 0.417000 1.008 0 + 307 SOLV 99 TIP3 H2 HT 0.417000 1.008 0 + 308 SOLV 100 TIP3 OH2 OT -0.834000 15.999 0 + 309 SOLV 100 TIP3 H1 HT 0.417000 1.008 0 + 310 SOLV 100 TIP3 H2 HT 0.417000 1.008 0 + 311 SOLV 101 TIP3 OH2 OT -0.834000 15.999 0 + 312 SOLV 101 TIP3 H1 HT 0.417000 1.008 0 + 313 SOLV 101 TIP3 H2 HT 0.417000 1.008 0 + 314 SOLV 102 TIP3 OH2 OT -0.834000 15.999 0 + 315 SOLV 102 TIP3 H1 HT 0.417000 1.008 0 + 316 SOLV 102 TIP3 H2 HT 0.417000 1.008 0 + 317 SOLV 103 TIP3 OH2 OT -0.834000 15.999 0 + 318 SOLV 103 TIP3 H1 HT 0.417000 1.008 0 + 319 SOLV 103 TIP3 H2 HT 0.417000 1.008 0 + 320 SOLV 104 TIP3 OH2 OT -0.834000 15.999 0 + 321 SOLV 104 TIP3 H1 HT 0.417000 1.008 0 + 322 SOLV 104 TIP3 H2 HT 0.417000 1.008 0 + 323 SOLV 105 TIP3 OH2 OT -0.834000 15.999 0 + 324 SOLV 105 TIP3 H1 HT 0.417000 1.008 0 + 325 SOLV 105 TIP3 H2 HT 0.417000 1.008 0 + 326 SOLV 106 TIP3 OH2 OT -0.834000 15.999 0 + 327 SOLV 106 TIP3 H1 HT 0.417000 1.008 0 + 328 SOLV 106 TIP3 H2 HT 0.417000 1.008 0 + 329 SOLV 107 TIP3 OH2 OT -0.834000 15.999 0 + 330 SOLV 107 TIP3 H1 HT 0.417000 1.008 0 + 331 SOLV 107 TIP3 H2 HT 0.417000 1.008 0 + 332 SOLV 108 TIP3 OH2 OT -0.834000 15.999 0 + 333 SOLV 108 TIP3 H1 HT 0.417000 1.008 0 + 334 SOLV 108 TIP3 H2 HT 0.417000 1.008 0 + 335 SOLV 109 TIP3 OH2 OT -0.834000 15.999 0 + 336 SOLV 109 TIP3 H1 HT 0.417000 1.008 0 + 337 SOLV 109 TIP3 H2 HT 0.417000 1.008 0 + 338 SOLV 110 TIP3 OH2 OT -0.834000 15.999 0 + 339 SOLV 110 TIP3 H1 HT 0.417000 1.008 0 + 340 SOLV 110 TIP3 H2 HT 0.417000 1.008 0 + 341 SOLV 111 TIP3 OH2 OT -0.834000 15.999 0 + 342 SOLV 111 TIP3 H1 HT 0.417000 1.008 0 + 343 SOLV 111 TIP3 H2 HT 0.417000 1.008 0 + 344 SOLV 112 TIP3 OH2 OT -0.834000 15.999 0 + 345 SOLV 112 TIP3 H1 HT 0.417000 1.008 0 + 346 SOLV 112 TIP3 H2 HT 0.417000 1.008 0 + 347 SOLV 113 TIP3 OH2 OT -0.834000 15.999 0 + 348 SOLV 113 TIP3 H1 HT 0.417000 1.008 0 + 349 SOLV 113 TIP3 H2 HT 0.417000 1.008 0 + 350 SOLV 114 TIP3 OH2 OT -0.834000 15.999 0 + 351 SOLV 114 TIP3 H1 HT 0.417000 1.008 0 + 352 SOLV 114 TIP3 H2 HT 0.417000 1.008 0 + 353 SOLV 115 TIP3 OH2 OT -0.834000 15.999 0 + 354 SOLV 115 TIP3 H1 HT 0.417000 1.008 0 + 355 SOLV 115 TIP3 H2 HT 0.417000 1.008 0 + 356 SOLV 116 TIP3 OH2 OT -0.834000 15.999 0 + 357 SOLV 116 TIP3 H1 HT 0.417000 1.008 0 + 358 SOLV 116 TIP3 H2 HT 0.417000 1.008 0 + 359 SOLV 117 TIP3 OH2 OT -0.834000 15.999 0 + 360 SOLV 117 TIP3 H1 HT 0.417000 1.008 0 + 361 SOLV 117 TIP3 H2 HT 0.417000 1.008 0 + 362 SOLV 118 TIP3 OH2 OT -0.834000 15.999 0 + 363 SOLV 118 TIP3 H1 HT 0.417000 1.008 0 + 364 SOLV 118 TIP3 H2 HT 0.417000 1.008 0 + 365 SOLV 119 TIP3 OH2 OT -0.834000 15.999 0 + 366 SOLV 119 TIP3 H1 HT 0.417000 1.008 0 + 367 SOLV 119 TIP3 H2 HT 0.417000 1.008 0 + 368 SOLV 120 TIP3 OH2 OT -0.834000 15.999 0 + 369 SOLV 120 TIP3 H1 HT 0.417000 1.008 0 + 370 SOLV 120 TIP3 H2 HT 0.417000 1.008 0 + 371 SOLV 121 TIP3 OH2 OT -0.834000 15.999 0 + 372 SOLV 121 TIP3 H1 HT 0.417000 1.008 0 + 373 SOLV 121 TIP3 H2 HT 0.417000 1.008 0 + 374 SOLV 122 TIP3 OH2 OT -0.834000 15.999 0 + 375 SOLV 122 TIP3 H1 HT 0.417000 1.008 0 + 376 SOLV 122 TIP3 H2 HT 0.417000 1.008 0 + 377 SOLV 123 TIP3 OH2 OT -0.834000 15.999 0 + 378 SOLV 123 TIP3 H1 HT 0.417000 1.008 0 + 379 SOLV 123 TIP3 H2 HT 0.417000 1.008 0 + 380 SOLV 124 TIP3 OH2 OT -0.834000 15.999 0 + 381 SOLV 124 TIP3 H1 HT 0.417000 1.008 0 + 382 SOLV 124 TIP3 H2 HT 0.417000 1.008 0 + 383 SOLV 125 TIP3 OH2 OT -0.834000 15.999 0 + 384 SOLV 125 TIP3 H1 HT 0.417000 1.008 0 + 385 SOLV 125 TIP3 H2 HT 0.417000 1.008 0 + 386 SOLV 126 TIP3 OH2 OT -0.834000 15.999 0 + 387 SOLV 126 TIP3 H1 HT 0.417000 1.008 0 + 388 SOLV 126 TIP3 H2 HT 0.417000 1.008 0 + 389 SOLV 127 TIP3 OH2 OT -0.834000 15.999 0 + 390 SOLV 127 TIP3 H1 HT 0.417000 1.008 0 + 391 SOLV 127 TIP3 H2 HT 0.417000 1.008 0 + 392 SOLV 128 TIP3 OH2 OT -0.834000 15.999 0 + 393 SOLV 128 TIP3 H1 HT 0.417000 1.008 0 + 394 SOLV 128 TIP3 H2 HT 0.417000 1.008 0 + 395 SOLV 129 TIP3 OH2 OT -0.834000 15.999 0 + 396 SOLV 129 TIP3 H1 HT 0.417000 1.008 0 + 397 SOLV 129 TIP3 H2 HT 0.417000 1.008 0 + 398 SOLV 130 TIP3 OH2 OT -0.834000 15.999 0 + 399 SOLV 130 TIP3 H1 HT 0.417000 1.008 0 + 400 SOLV 130 TIP3 H2 HT 0.417000 1.008 0 + 401 SOLV 131 TIP3 OH2 OT -0.834000 15.999 0 + 402 SOLV 131 TIP3 H1 HT 0.417000 1.008 0 + 403 SOLV 131 TIP3 H2 HT 0.417000 1.008 0 + 404 SOLV 132 TIP3 OH2 OT -0.834000 15.999 0 + 405 SOLV 132 TIP3 H1 HT 0.417000 1.008 0 + 406 SOLV 132 TIP3 H2 HT 0.417000 1.008 0 + 407 SOLV 133 TIP3 OH2 OT -0.834000 15.999 0 + 408 SOLV 133 TIP3 H1 HT 0.417000 1.008 0 + 409 SOLV 133 TIP3 H2 HT 0.417000 1.008 0 + 410 SOLV 134 TIP3 OH2 OT -0.834000 15.999 0 + 411 SOLV 134 TIP3 H1 HT 0.417000 1.008 0 + 412 SOLV 134 TIP3 H2 HT 0.417000 1.008 0 + 413 SOLV 135 TIP3 OH2 OT -0.834000 15.999 0 + 414 SOLV 135 TIP3 H1 HT 0.417000 1.008 0 + 415 SOLV 135 TIP3 H2 HT 0.417000 1.008 0 + 416 SOLV 136 TIP3 OH2 OT -0.834000 15.999 0 + 417 SOLV 136 TIP3 H1 HT 0.417000 1.008 0 + 418 SOLV 136 TIP3 H2 HT 0.417000 1.008 0 + 419 SOLV 137 TIP3 OH2 OT -0.834000 15.999 0 + 420 SOLV 137 TIP3 H1 HT 0.417000 1.008 0 + 421 SOLV 137 TIP3 H2 HT 0.417000 1.008 0 + 422 SOLV 138 TIP3 OH2 OT -0.834000 15.999 0 + 423 SOLV 138 TIP3 H1 HT 0.417000 1.008 0 + 424 SOLV 138 TIP3 H2 HT 0.417000 1.008 0 + 425 SOLV 139 TIP3 OH2 OT -0.834000 15.999 0 + 426 SOLV 139 TIP3 H1 HT 0.417000 1.008 0 + 427 SOLV 139 TIP3 H2 HT 0.417000 1.008 0 + 428 SOLV 140 TIP3 OH2 OT -0.834000 15.999 0 + 429 SOLV 140 TIP3 H1 HT 0.417000 1.008 0 + 430 SOLV 140 TIP3 H2 HT 0.417000 1.008 0 + 431 IONS 1 POT POT POT 1.000000 39.098 0 + 432 IONS 2 CLA CLA CLA -1.000000 35.45 0 + + 289 !NBOND: bonds + 1 2 1 3 1 4 1 5 + 8 9 8 10 20 21 20 22 + 23 24 23 25 32 33 32 34 + 41 42 41 43 56 57 56 58 + 68 69 68 70 71 72 71 73 + 77 78 77 79 80 81 80 82 + 83 84 83 85 89 90 89 91 + 101 102 101 103 107 108 107 109 + 113 114 113 115 140 141 140 142 + 143 144 143 145 149 150 149 151 + 158 159 158 160 161 162 161 163 + 164 165 164 166 170 171 170 172 + 173 174 173 175 179 180 179 181 + 182 183 182 184 185 186 185 187 + 191 192 191 193 197 198 197 199 + 203 204 203 205 209 210 209 211 + 218 219 218 220 224 225 224 226 + 227 228 227 229 230 231 230 232 + 239 240 239 241 248 249 248 250 + 254 255 254 256 257 258 257 259 + 263 264 263 265 266 267 266 268 + 269 270 269 271 275 276 275 277 + 278 279 278 280 281 282 281 283 + 290 291 290 292 293 294 293 295 + 299 300 299 301 302 303 302 304 + 305 306 305 307 308 309 308 310 + 317 318 317 319 338 339 338 340 + 341 342 341 343 347 348 347 349 + 350 351 350 352 359 360 359 361 + 362 363 362 364 374 375 374 376 + 383 384 383 385 392 393 392 394 + 404 405 404 406 407 408 407 409 + 410 411 410 412 413 414 413 415 + 416 417 416 418 419 420 419 421 + 422 423 422 424 5 6 5 7 + 5 8 11 12 11 13 14 15 + 14 16 17 18 17 19 26 27 + 26 28 29 30 29 31 35 36 + 35 37 38 39 38 40 44 45 + 44 46 47 48 47 49 50 51 + 50 52 53 54 53 55 59 60 + 59 61 62 63 62 64 65 66 + 65 67 74 75 74 76 86 87 + 86 88 92 93 92 94 95 96 + 95 97 98 99 98 100 104 105 + 104 106 110 111 110 112 116 117 + 116 118 119 120 119 121 122 123 + 122 124 125 126 125 127 128 129 + 128 130 131 132 131 133 134 135 + 134 136 137 138 137 139 146 147 + 146 148 152 153 152 154 155 156 + 155 157 167 168 167 169 176 177 + 176 178 188 189 188 190 194 195 + 194 196 200 201 200 202 206 207 + 206 208 212 213 212 214 215 216 + 215 217 221 222 221 223 233 234 + 233 235 236 237 236 238 242 243 + 242 244 245 246 245 247 251 252 + 251 253 260 261 260 262 272 273 + 272 274 284 285 284 286 287 288 + 287 289 296 297 296 298 311 312 + 311 313 314 315 314 316 320 321 + 320 322 323 324 323 325 326 327 + 326 328 329 330 329 331 332 333 + 332 334 335 336 335 337 344 345 + 344 346 353 354 353 355 356 357 + 356 358 365 366 365 367 368 369 + 368 370 371 372 371 373 377 378 + 377 379 380 381 380 382 386 387 + 386 388 389 390 389 391 395 396 + 395 397 398 399 398 400 401 402 + 401 403 425 426 425 427 428 429 + 428 430 + + 155 !NTHETA: angles + 2 1 3 2 1 4 2 1 5 + 3 1 4 3 1 5 4 1 5 + 5 8 9 5 8 10 9 8 10 + 21 20 22 24 23 25 33 32 34 + 42 41 43 57 56 58 69 68 70 + 72 71 73 78 77 79 81 80 82 + 84 83 85 90 89 91 102 101 103 + 108 107 109 114 113 115 141 140 142 + 144 143 145 150 149 151 159 158 160 + 162 161 163 165 164 166 171 170 172 + 174 173 175 180 179 181 183 182 184 + 186 185 187 192 191 193 198 197 199 + 204 203 205 210 209 211 219 218 220 + 225 224 226 228 227 229 231 230 232 + 240 239 241 249 248 250 255 254 256 + 258 257 259 264 263 265 267 266 268 + 270 269 271 276 275 277 279 278 280 + 282 281 283 291 290 292 294 293 295 + 300 299 301 303 302 304 306 305 307 + 309 308 310 318 317 319 339 338 340 + 342 341 343 348 347 349 351 350 352 + 360 359 361 363 362 364 375 374 376 + 384 383 385 393 392 394 405 404 406 + 408 407 409 411 410 412 414 413 415 + 417 416 418 420 419 421 423 422 424 + 1 5 6 1 5 7 1 5 8 + 6 5 7 6 5 8 7 5 8 + 12 11 13 15 14 16 18 17 19 + 27 26 28 30 29 31 36 35 37 + 39 38 40 45 44 46 48 47 49 + 51 50 52 54 53 55 60 59 61 + 63 62 64 66 65 67 75 74 76 + 87 86 88 93 92 94 96 95 97 + 99 98 100 105 104 106 111 110 112 + 117 116 118 120 119 121 123 122 124 + 126 125 127 129 128 130 132 131 133 + 135 134 136 138 137 139 147 146 148 + 153 152 154 156 155 157 168 167 169 + 177 176 178 189 188 190 195 194 196 + 201 200 202 207 206 208 213 212 214 + 216 215 217 222 221 223 234 233 235 + 237 236 238 243 242 244 246 245 247 + 252 251 253 261 260 262 273 272 274 + 285 284 286 288 287 289 297 296 298 + 312 311 313 315 314 316 321 320 322 + 324 323 325 327 326 328 330 329 331 + 333 332 334 336 335 337 345 344 346 + 354 353 355 357 356 358 366 365 367 + 369 368 370 372 371 373 378 377 379 + 381 380 382 387 386 388 390 389 391 + 396 395 397 399 398 400 402 401 403 + 426 425 427 429 428 430 + + 15 !NPHI: dihedrals + 2 1 5 6 2 1 5 7 + 2 1 5 8 3 1 5 6 + 3 1 5 7 3 1 5 8 + 4 1 5 6 4 1 5 7 + 4 1 5 8 1 5 8 9 + 1 5 8 10 6 5 8 9 + 6 5 8 10 7 5 8 9 + 7 5 8 10 + + 1 !NIMPHI: impropers + 8 5 10 9 diff --git a/src/bundles/mdanalysis/test-data/gly.xtc b/src/bundles/mdanalysis/test-data/gly.xtc new file mode 100644 index 0000000000..773abdfaa2 Binary files /dev/null and b/src/bundles/mdanalysis/test-data/gly.xtc differ diff --git a/src/bundles/mdanalysis/test-data/start.pdb b/src/bundles/mdanalysis/test-data/start.pdb new file mode 100644 index 0000000000..fc62227daa --- /dev/null +++ b/src/bundles/mdanalysis/test-data/start.pdb @@ -0,0 +1,296 @@ +ATOM 1 N THR 156 7.853 18.864 5.135 +ATOM 2 CA THR 156 6.373 20.572 9.855 +ATOM 3 C THR 156 6.372 23.323 12.541 +ATOM 4 O THR 156 5.840 26.865 10.793 +ATOM 5 CB THR 156 6.958 16.192 11.821 +ATOM 6 N ASP 157 6.933 21.774 16.097 +ATOM 7 CA ASP 157 7.095 22.592 17.907 +ATOM 8 C ASP 157 8.357 23.094 18.804 +ATOM 9 O ASP 157 9.800 22.875 18.607 +ATOM 10 CB ASP 157 8.246 19.881 21.725 +ATOM 11 N ASP 158 7.773 24.374 19.365 +ATOM 12 CA ASP 158 9.000 24.818 20.255 +ATOM 13 C ASP 158 11.042 23.686 21.476 +ATOM 14 O ASP 158 12.558 24.143 21.233 +ATOM 15 CB ASP 158 7.892 26.318 21.141 +ATOM 16 N ALA 159 11.420 22.654 22.372 +ATOM 17 CA ALA 159 13.035 21.953 22.808 +ATOM 18 C ALA 159 13.771 21.352 21.634 +ATOM 19 O ALA 159 15.003 21.061 21.236 +ATOM 20 CB ALA 159 12.925 20.643 23.915 +ATOM 21 N GLU 160 12.687 20.897 20.962 +ATOM 22 CA GLU 160 13.025 19.985 19.743 +ATOM 23 C GLU 160 13.830 21.048 18.699 +ATOM 24 O GLU 160 14.398 20.847 17.973 +ATOM 25 CB GLU 160 11.940 18.940 19.787 +ATOM 26 N GLN 161 13.371 22.185 18.503 +ATOM 27 CA GLN 161 13.985 23.512 17.510 +ATOM 28 C GLN 161 15.011 23.882 18.084 +ATOM 29 O GLN 161 15.714 24.463 17.233 +ATOM 30 CB GLN 161 13.055 24.987 17.324 +ATOM 31 N GLU 162 15.363 23.535 19.418 +ATOM 32 CA GLU 162 16.730 23.700 19.810 +ATOM 33 C GLU 162 17.606 22.559 19.110 +ATOM 34 O GLU 162 18.690 22.710 18.391 +ATOM 35 CB GLU 162 16.541 23.792 21.321 +ATOM 36 N ALA 163 17.069 21.463 19.288 +ATOM 37 CA ALA 163 17.714 20.244 18.701 +ATOM 38 C ALA 163 17.791 20.287 17.143 +ATOM 39 O ALA 163 18.666 19.831 16.426 +ATOM 40 CB ALA 163 16.829 18.963 19.038 +ATOM 41 N VAL 164 16.775 20.856 16.633 +ATOM 42 CA VAL 164 16.465 21.033 15.218 +ATOM 43 C VAL 164 17.532 22.038 14.625 +ATOM 44 O VAL 164 17.993 21.774 13.567 +ATOM 45 CB VAL 164 15.104 21.688 15.070 +ATOM 46 CG1 VAL 164 14.479 21.980 13.820 +ATOM 47 CG2 VAL 164 13.997 20.798 15.664 +ATOM 48 N ALA 165 17.792 23.229 15.292 +ATOM 49 CA ALA 165 18.845 24.321 14.919 +ATOM 50 C ALA 165 20.114 23.634 14.658 +ATOM 51 O ALA 165 20.716 23.896 13.590 +ATOM 52 CB ALA 165 19.035 25.388 16.070 +ATOM 53 N ARG 166 20.431 22.755 15.637 +ATOM 54 CA ARG 166 21.677 22.019 15.488 +ATOM 55 C ARG 166 21.677 21.147 14.213 +ATOM 56 O ARG 166 22.599 21.092 13.346 +ATOM 57 CB ARG 166 21.790 21.289 16.881 +ATOM 58 N LEU 167 20.604 20.359 14.151 +ATOM 59 CA LEU 167 20.399 19.376 13.041 +ATOM 60 C LEU 167 20.303 20.108 11.649 +ATOM 61 O LEU 167 20.654 19.569 10.535 +ATOM 62 CB LEU 167 19.088 18.592 13.219 +ATOM 63 CG LEU 167 19.301 17.502 14.318 +ATOM 64 CD1 LEU 167 17.948 16.797 14.665 +ATOM 65 CD2 LEU 167 20.226 16.446 13.865 +ATOM 66 N VAL 168 19.835 21.319 11.729 +ATOM 67 CA VAL 168 19.677 22.200 10.502 +ATOM 68 C VAL 168 21.072 22.787 10.145 +ATOM 69 O VAL 168 21.442 22.793 8.942 +ATOM 70 CB VAL 168 18.694 23.361 10.765 +ATOM 71 CG1 VAL 168 18.715 24.444 9.684 +ATOM 72 CG2 VAL 168 17.189 22.861 10.833 +ATOM 73 N ALA 169 21.922 23.047 11.237 +ATOM 74 CA ALA 169 23.327 23.495 11.006 +ATOM 75 C ALA 169 24.095 22.410 10.230 +ATOM 76 O ALA 169 25.028 22.648 9.437 +ATOM 77 CB ALA 169 24.058 23.754 12.421 +ATOM 78 N LEU 170 23.673 21.185 10.479 +ATOM 79 CA LEU 170 24.320 20.001 9.868 +ATOM 80 C LEU 170 24.056 19.831 8.304 +ATOM 81 O LEU 170 24.929 19.334 7.490 +ATOM 82 CB LEU 170 23.970 18.725 10.734 +ATOM 83 CG LEU 170 24.490 18.823 12.254 +ATOM 84 CD1 LEU 170 24.382 17.566 13.049 +ATOM 85 CD2 LEU 170 26.010 19.270 12.048 +ATOM 86 N GLY 171 22.847 20.276 7.851 +ATOM 87 CA GLY 171 22.464 20.197 6.384 +ATOM 88 C GLY 171 21.010 19.740 6.110 +ATOM 89 O GLY 171 20.466 19.720 4.893 +ATOM 90 N TYR 172 20.357 19.374 7.192 +ATOM 91 CA TYR 172 18.993 18.921 7.070 +ATOM 92 C TYR 172 17.991 20.048 6.836 +ATOM 93 O TYR 172 18.118 21.113 7.475 +ATOM 94 CB TYR 172 18.598 18.215 8.320 +ATOM 95 CG TYR 172 19.253 16.869 8.391 +ATOM 96 CD1 TYR 172 18.833 15.862 7.472 +ATOM 97 CD2 TYR 172 20.289 16.567 9.385 +ATOM 98 CE1 TYR 172 19.442 14.552 7.677 +ATOM 99 CE2 TYR 172 20.897 15.378 9.542 +ATOM 100 CZ TYR 172 20.509 14.361 8.689 +ATOM 101 OH TYR 172 21.308 13.221 8.833 +ATOM 102 N LYS 173 17.011 19.832 5.865 +ATOM 103 CA LYS 173 15.923 20.853 5.578 +ATOM 104 C LYS 173 15.056 20.964 6.831 +ATOM 105 O LYS 173 14.653 19.940 7.416 +ATOM 106 CB LYS 173 15.016 20.546 4.275 +ATOM 107 N PRO 174 14.825 22.220 7.251 +ATOM 108 CA PRO 174 14.020 22.564 8.395 +ATOM 109 C PRO 174 12.890 21.565 8.664 +ATOM 110 O PRO 174 12.822 20.988 9.766 +ATOM 111 CB PRO 174 13.453 24.021 8.242 +ATOM 112 CG PRO 174 14.220 24.601 7.082 +ATOM 113 CD PRO 174 15.078 23.415 6.401 +ATOM 114 N GLN 175 11.932 21.435 7.773 +ATOM 115 CA GLN 175 10.779 20.532 7.958 +ATOM 116 C GLN 175 11.334 19.029 8.161 +ATOM 117 O GLN 175 10.752 18.307 8.972 +ATOM 118 CB GLN 175 9.596 20.820 6.908 +ATOM 119 N GLU 176 12.452 18.568 7.440 +ATOM 120 CA GLU 176 13.076 17.227 7.631 +ATOM 121 C GLU 176 13.525 17.019 9.058 +ATOM 122 O GLU 176 13.127 16.109 9.746 +ATOM 123 CB GLU 176 14.345 16.837 6.788 +ATOM 124 N ALA 177 14.347 17.950 9.538 +ATOM 125 CA ALA 177 14.828 17.978 10.941 +ATOM 126 C ALA 177 13.620 17.900 11.884 +ATOM 127 O ALA 177 13.614 17.018 12.752 +ATOM 128 CB ALA 177 15.674 19.241 11.200 +ATOM 129 N SER 178 12.606 18.845 11.670 +ATOM 130 CA SER 178 11.311 18.935 12.443 +ATOM 131 C SER 178 10.745 17.572 12.662 +ATOM 132 O SER 178 10.400 17.076 13.693 +ATOM 133 CB SER 178 10.195 19.920 11.941 +ATOM 134 OG SER 178 10.691 21.227 11.740 +ATOM 135 N ARG 179 10.749 16.890 11.551 +ATOM 136 CA ARG 179 10.168 15.540 11.485 +ATOM 137 C ARG 179 11.165 14.532 12.211 +ATOM 138 O ARG 179 10.742 13.779 13.101 +ATOM 139 CB ARG 179 9.964 15.102 10.012 +ATOM 140 N MET 180 12.537 14.668 12.020 +ATOM 141 CA MET 180 13.615 13.682 12.530 +ATOM 142 C MET 180 13.531 13.626 14.082 +ATOM 143 O MET 180 13.775 12.536 14.662 +ATOM 144 CB MET 180 14.977 14.098 12.194 +ATOM 145 CG MET 180 14.982 14.512 10.707 +ATOM 146 SD MET 180 16.652 14.536 10.183 +ATOM 147 CE MET 180 17.799 13.470 11.264 +ATOM 148 N VAL 181 13.110 14.769 14.735 +ATOM 149 CA VAL 181 13.083 14.763 16.217 +ATOM 150 C VAL 181 11.642 14.390 16.724 +ATOM 151 O VAL 181 11.439 13.626 17.712 +ATOM 152 CB VAL 181 13.546 16.153 16.745 +ATOM 153 CG1 VAL 181 13.168 17.289 15.838 +ATOM 154 CG2 VAL 181 12.913 16.438 18.095 +ATOM 155 N SER 182 10.669 14.974 16.076 +ATOM 156 CA SER 182 9.239 14.781 16.462 +ATOM 157 C SER 182 8.885 13.243 16.465 +ATOM 158 O SER 182 8.148 12.737 17.331 +ATOM 159 CB SER 182 8.329 15.508 15.446 +ATOM 160 OG SER 182 9.085 15.829 14.283 +ATOM 161 N LYS 183 9.602 12.135 15.476 +ATOM 162 CA LYS 183 9.537 10.655 15.196 +ATOM 163 C LYS 183 10.014 9.863 16.433 +ATOM 164 O LYS 183 9.372 8.839 16.775 +ATOM 165 CB LYS 183 10.508 10.206 14.089 +ATOM 166 N ILE 184 11.059 10.360 17.049 +ATOM 167 CA ILE 184 11.609 9.864 18.304 +ATOM 168 C ILE 184 11.506 11.076 19.327 +ATOM 169 O ILE 184 11.956 12.210 19.074 +ATOM 170 CB ILE 184 13.025 9.441 18.205 +ATOM 171 CG1 ILE 184 13.182 8.231 17.114 +ATOM 172 CG2 ILE 184 13.648 8.943 19.519 +ATOM 173 CD1 ILE 184 14.650 7.906 17.073 +ATOM 174 N ALA 185 10.920 10.651 20.491 +ATOM 175 CA ALA 185 10.698 11.936 21.311 +ATOM 176 C ALA 185 9.871 11.374 22.514 +ATOM 177 O ALA 185 9.344 9.919 22.602 +ATOM 178 CB ALA 185 10.145 13.182 20.614 +ATOM 179 N ARG 186 9.810 12.629 23.291 +ATOM 180 CA ARG 186 8.856 12.619 24.415 +ATOM 181 C ARG 186 9.682 13.118 25.562 +ATOM 182 O ARG 186 10.772 13.612 25.435 +ATOM 183 CB ARG 186 8.082 9.877 25.006 +ATOM 184 N PRO 187 8.964 13.022 26.734 +ATOM 185 CA PRO 187 9.313 14.032 27.647 +ATOM 186 C PRO 187 10.662 13.262 28.605 +ATOM 187 O PRO 187 11.534 11.810 28.527 +ATOM 188 CB PRO 187 7.533 13.700 28.509 +ATOM 189 CG PRO 187 6.717 10.248 29.262 +ATOM 190 CD PRO 187 7.673 10.221 27.803 +ATOM 191 N ASP 188 10.761 15.235 28.911 +ATOM 192 CA ASP 188 11.736 15.703 30.111 +ATOM 193 C ASP 188 13.140 15.477 29.721 +ATOM 194 O ASP 188 14.124 15.021 30.759 +ATOM 195 CB ASP 188 11.758 13.755 31.252 +ATOM 196 N ALA 189 13.003 16.017 28.187 +ATOM 197 CA ALA 189 14.157 15.644 27.256 +ATOM 198 C ALA 189 14.970 16.825 27.074 +ATOM 199 O ALA 189 14.484 17.842 27.485 +ATOM 200 CB ALA 189 13.612 15.435 25.781 +ATOM 201 N SER 190 16.058 16.475 26.716 +ATOM 202 CA SER 190 16.956 17.482 26.539 +ATOM 203 C SER 190 17.439 17.552 25.104 +ATOM 204 O SER 190 17.963 16.580 24.429 +ATOM 205 CB SER 190 18.143 16.881 27.452 +ATOM 206 OG SER 190 19.239 17.835 27.399 +ATOM 207 N SER 191 17.034 18.859 24.708 +ATOM 208 CA SER 191 17.579 19.156 23.374 +ATOM 209 C SER 191 18.845 18.276 23.094 +ATOM 210 O SER 191 19.100 17.755 21.950 +ATOM 211 CB SER 191 17.637 20.639 23.269 +ATOM 212 OG SER 191 18.597 20.982 24.234 +ATOM 213 N GLU 192 19.647 18.094 24.074 +ATOM 214 CA GLU 192 20.914 17.205 24.126 +ATOM 215 C GLU 192 20.542 15.740 23.859 +ATOM 216 O GLU 192 21.223 15.088 23.028 +ATOM 217 CB GLU 192 21.655 17.101 25.535 +ATOM 218 CG GLU 192 23.211 16.739 25.640 +ATOM 219 CD GLU 192 23.933 16.892 27.040 +ATOM 220 OE1 GLU 192 23.678 18.170 27.530 +ATOM 221 OE2 GLU 192 23.902 15.404 30.679 +ATOM 222 N THR 193 19.324 15.371 24.438 +ATOM 223 CA THR 193 18.751 13.996 24.225 +ATOM 224 C THR 193 18.257 13.860 22.815 +ATOM 225 O THR 193 18.651 12.912 22.064 +ATOM 226 CB THR 193 17.683 13.542 25.327 +ATOM 227 OG1 THR 193 18.327 13.245 26.597 +ATOM 228 CG2 THR 193 17.003 12.269 24.966 +ATOM 229 N LEU 194 17.582 14.844 22.512 +ATOM 230 CA LEU 194 17.035 14.740 21.302 +ATOM 231 C LEU 194 18.043 14.668 20.147 +ATOM 232 O LEU 194 17.998 13.742 19.285 +ATOM 233 CB LEU 194 16.154 15.970 21.124 +ATOM 234 CG LEU 194 14.679 15.809 21.787 +ATOM 235 CD1 LEU 194 14.789 15.221 23.157 +ATOM 236 CD2 LEU 194 13.911 17.248 21.957 +ATOM 237 N ILE 195 19.006 15.686 20.156 +ATOM 238 CA ILE 195 20.089 15.810 19.159 +ATOM 239 C ILE 195 20.819 14.534 19.040 +ATOM 240 O ILE 195 21.079 14.041 17.886 +ATOM 241 CB ILE 195 21.046 16.931 19.458 +ATOM 242 CG1 ILE 195 20.374 18.243 19.412 +ATOM 243 CG2 ILE 195 22.139 16.981 18.311 +ATOM 244 CD1 ILE 195 21.284 19.346 18.938 +ATOM 245 N ARG 196 21.131 13.990 20.206 +ATOM 246 CA ARG 196 21.805 12.793 20.286 +ATOM 247 C ARG 196 21.128 11.766 19.452 +ATOM 248 O ARG 196 21.721 11.229 18.454 +ATOM 249 CB ARG 196 21.841 12.348 21.739 +ATOM 250 CG ARG 196 22.543 11.032 21.892 +ATOM 251 CD ARG 196 22.342 10.312 23.406 +ATOM 252 NE ARG 196 22.709 10.913 24.720 +ATOM 253 CZ ARG 196 22.156 10.095 26.424 +ATOM 254 NH1 ARG 196 21.006 8.713 26.739 +ATOM 255 NH2 ARG 196 22.705 10.714 27.762 +ATOM 256 N GLU 197 19.854 11.495 19.839 +ATOM 257 CA GLU 197 19.085 10.412 19.272 +ATOM 258 C GLU 197 18.947 10.549 17.797 +ATOM 259 O GLU 197 19.265 9.619 17.000 +ATOM 260 CB GLU 197 17.800 10.343 20.001 +ATOM 261 N ALA 198 18.469 11.728 17.433 +ATOM 262 CA ALA 198 18.184 12.009 16.070 +ATOM 263 C ALA 198 19.315 11.604 15.178 +ATOM 264 O ALA 198 19.120 10.923 14.160 +ATOM 265 CB ALA 198 17.907 13.487 15.974 +ATOM 266 N LEU 199 20.469 11.998 15.586 +ATOM 267 CA LEU 199 21.583 11.692 14.748 +ATOM 268 C LEU 199 21.897 10.243 14.580 +ATOM 269 O LEU 199 21.954 9.799 13.433 +ATOM 270 CB LEU 199 22.859 12.429 15.187 +ATOM 271 CG LEU 199 22.632 13.824 15.085 +ATOM 272 CD1 LEU 199 23.821 14.421 15.918 +ATOM 273 CD2 LEU 199 22.521 14.232 13.490 +ATOM 274 N ARG 200 22.045 9.513 15.702 +ATOM 275 CA ARG 200 22.332 8.076 15.619 +ATOM 276 C ARG 200 21.408 7.364 14.647 +ATOM 277 O ARG 200 21.871 6.610 13.796 +ATOM 278 CB ARG 200 22.246 7.395 16.978 +ATOM 279 N ALA 201 20.122 7.644 14.817 +ATOM 280 CA ALA 201 19.131 7.049 14.015 +ATOM 281 C ALA 201 19.037 7.612 12.565 +ATOM 282 O ALA 201 18.079 7.409 11.840 +ATOM 283 CB ALA 201 17.697 7.406 14.570 +ATOM 284 N ALA 202 20.048 8.252 12.176 +ATOM 285 CA ALA 202 19.935 8.689 10.816 +ATOM 286 C ALA 202 21.286 8.360 10.043 +ATOM 287 O ALA 202 21.334 8.480 8.800 +ATOM 288 CB ALA 202 19.393 10.106 10.776 +ATOM 289 N LEU 203 22.347 7.995 10.809 +ATOM 290 CA LEU 203 23.701 7.758 10.265 +ATOM 291 C LEU 203 24.349 6.532 10.850 +ATOM 292 O LEU 203 23.692 5.899 11.717 +ATOM 293 CB LEU 203 24.655 8.971 10.444 +ATOM 294 CG LEU 203 24.728 9.396 11.929 +ATOM 295 CD1 LEU 203 25.827 8.591 12.659 +ATOM 296 CD2 LEU 203 25.010 10.841 11.966 diff --git a/src/bundles/mdanalysis/test-data/test.dcd b/src/bundles/mdanalysis/test-data/test.dcd new file mode 100644 index 0000000000..17904845bc Binary files /dev/null and b/src/bundles/mdanalysis/test-data/test.dcd differ diff --git a/src/bundles/mdanalysis/tests/test_md_crds.py b/src/bundles/mdanalysis/tests/test_md_crds.py new file mode 100755 index 0000000000..7afc5e5177 --- /dev/null +++ b/src/bundles/mdanalysis/tests/test_md_crds.py @@ -0,0 +1,24 @@ +import os + +import pytest + +test_data_folder = os.path.join(os.path.dirname(os.path.dirname(__file__)), "test-data") +test_pdb_1 = os.path.join(test_data_folder, "chimera_test.pdb") +test_pdb_2 = os.path.join(test_data_folder, "start.pdb") +test_xtc = os.path.join(test_data_folder, "chimera_test.xtc") +test_dcd = os.path.join(test_data_folder, "test.dcd") +test_lammps_psf = os.path.join(test_data_folder, "gly.psf") +test_lammps_xtc = os.path.join(test_data_folder, "gly.xtc") +test_lammps_data = os.path.join(test_data_folder, "gly.data") +test_lammps_dump = os.path.join(test_data_folder, "gly.dump") + +@pytest.mark.parametrize("test_pdb,test_crd_file,expected_coordsets", [(test_pdb_1, test_xtc, 21), (test_pdb_2, test_dcd, 2), (test_lammps_psf, test_lammps_xtc, 4), (test_lammps_data, test_lammps_dump, 4)]) +def test_md_crds(test_production_session, test_pdb, test_crd_file, expected_coordsets): + session = test_production_session + from chimerax.core.commands import run + if test_pdb.endswith(".pdb"): + run(session, "open %s" % test_pdb) + run(session, "open %s structureModel #1" % test_crd_file) + else: + run(session, "open %s coords %s" % (test_pdb, test_crd_file)) + assert(session.models[0].num_coordsets == expected_coordsets), "Expected %i coordinate sets; actually produced %s" % (expected_coordsets, session.models[0].num_coordsets)