From 2e9d90f08c945c9a5a52290677932d5585308213 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 22 Jan 2026 09:35:44 -0500 Subject: [PATCH 01/15] first draft --- src/bundles/mdanalysis/cxtest.py | 17 + src/bundles/mdanalysis/pyproject.toml | 200 + .../mdanalysis/test-data/chimera_test.pdb | 4482 +++++++++++++++++ .../mdanalysis/test-data/chimera_test.xtc | Bin 0 -> 325464 bytes src/bundles/mdanalysis/test-data/gly.data | 1428 ++++++ src/bundles/mdanalysis/test-data/gly.dump | 1764 +++++++ src/bundles/mdanalysis/test-data/gly.psf | 584 +++ src/bundles/mdanalysis/test-data/gly.xtc | Bin 0 -> 6288 bytes src/bundles/mdanalysis/test-data/start.pdb | 296 ++ src/bundles/mdanalysis/test-data/test.dcd | Bin 0 -> 7348 bytes src/bundles/mdanalysis/tests/test_md_crds.py | 24 + 11 files changed, 8795 insertions(+) create mode 100644 src/bundles/mdanalysis/cxtest.py create mode 100644 src/bundles/mdanalysis/pyproject.toml create mode 100644 src/bundles/mdanalysis/test-data/chimera_test.pdb create mode 100644 src/bundles/mdanalysis/test-data/chimera_test.xtc create mode 100644 src/bundles/mdanalysis/test-data/gly.data create mode 100644 src/bundles/mdanalysis/test-data/gly.dump create mode 100644 src/bundles/mdanalysis/test-data/gly.psf create mode 100644 src/bundles/mdanalysis/test-data/gly.xtc create mode 100644 src/bundles/mdanalysis/test-data/start.pdb create mode 100644 src/bundles/mdanalysis/test-data/test.dcd create mode 100755 src/bundles/mdanalysis/tests/test_md_crds.py 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..e7f60eb93a --- /dev/null +++ b/src/bundles/mdanalysis/pyproject.toml @@ -0,0 +1,200 @@ +[build-system] +requires = ["ChimeraX-BundleBuilder>=1.4.0", "ChimeraX-Core ~=1.0"] +build-backend = "chimerax.bundle_builder.cx_pep517" + +[project] +name = "ChimeraX-MDcrds" +version = "2.17.2" +license = { text = "Free for non-commercial use" } +authors = [{ name = "UCSF RBVI", email = "chimerax@cgl.ucsf.edu" }] +description = "Molecular dynamics support" +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", +] +dynamic = ["classifiers", "requires-python"] + +[project.readme] +content-type = "text" +text = """This bundle provides parsers for various molecular dynamics file formats.""" + +[project.urls] +Home = "https://www.rbvi.ucsf.edu/chimerax/" + +[tool.chimerax] +min-session-version = 1 +max-session-version = 1 +module-name-override = "md_crds" +categories = ["Molecular Dynamics"] +classifiers = ["Development Status :: 2 - Pre-Alpha"] + +[tool.chimerax.package-data] +"src/dcd/MDToolsMarch97/data" = ["*"] + +[tool.chimerax.extra-files.platform.linux] +"src/lib/" = ["gromacs/xdrfile-1.1.4/src/.libs/libxdrfile.so.4"] + +[tool.chimerax.extra-files.platform.mac] +"src/lib/" = ["gromacs/xdrfile-1.1.4/src/.libs/libxdrfile.4.dylib"] + +[tool.chimerax.manager."MD plotting"] +autostart = false + +[[tool.chimerax.provider."data formats"]] +name = "Gromacs full-precision coordinates" +category = "Molecular trajectory" +nicknames = "trr" +suffixes = ".trr" +encoding = "utf-8" +synopsis = "Gromacs trr format" +reference-url = "https://manual.gromacs.org/documentation/current/reference-manual/file-formats.html#trr" + +[[tool.chimerax.provider."data formats"]] +name = "Gromacs compressed coordinates" +category = "Molecular trajectory" +nicknames = "xtc" +suffixes = ".xtc" +encoding = "utf-8" +synopsis = "Gromacs xtc format" +reference-url = "https://manual.gromacs.org/documentation/current/reference-manual/file-formats.html#xtc" + +[[tool.chimerax.provider."data formats"]] +name = "DCD coordinates" +category = "Molecular trajectory" +nicknames = "dcd" +suffixes = ".dcd" +encoding = "utf-8" +synopsis = "DCD trajectory format" + +[[tool.chimerax.provider."data formats"]] +name = "Amber netCDF coordinates" +category = "Molecular trajectory" +nicknames = "amber" +suffixes = ".nc" +synopsis = "Amber netCDF format" + +[[tool.chimerax.provider."data formats"]] +name = "Gromos87 coordinates" +category = "Molecular structure" +encoding = "utf-8" +nicknames = "gro" +suffixes = ".gro" +synopsis = "Gromos87 structure" +reference-url = "https://gromos.net" + +[[tool.chimerax.provider."data formats"]] +name = "Protein structure file" +category = "Molecular structure" +encoding = "utf-8" +nicknames = "psf" +suffixes = ".psf" +synopsis = "PSF" + +[[tool.chimerax.provider."data formats"]] +name = "LAMMPS coordinates" +category = "Molecular structure" +nicknames = "data" +suffixes = ".data" +default-for = ".data" +encoding = "utf-8" +synopsis = "LAMMPS data format" +reference-url = "https://docs.lammps.org/write_data.html" + +[[tool.chimerax.provider."data formats"]] +name = "LAMMPS trajectory" +category = "Molecular trajectory" +nicknames = "dump" +suffixes = ".dump" +default-for = ".dump" +encoding = "utf-8" +synopsis = "LAMMPS dump format" +reference-url = "https://docs.lammps.org/dump.html" + +[[tool.chimerax.provider."open command"]] +name = "trr" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "xtc" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "dcd" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "amber" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "gro" + +[[tool.chimerax.provider."open command"]] +name = "psf" +want-path = true + +[[tool.chimerax.provider."open command"]] +name = "data" +want-path = false + +[[tool.chimerax.provider."open command"]] +name = "dump" +want-path = false + +[[tool.chimerax.provider."save command"]] +name = "dcd" + +[[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" + +[tool.chimerax.extension._gromacs] +sources = ["gromacs/gromacs.cpp"] +include-dirs = ["gromacs/xdrfile-1.1.4/include", "src/include"] +include-modules = ["chimerax.core", "numpy", "chimerax.arrays"] +library-modules = ["chimerax.core", "chimerax.arrays"] +library-dirs = ["src/lib", "gromacs/xdrfile-1.1.4/src/.libs/"] +libraries = ["xdrfile", "arrays"] + +[tool.chimerax.extension._gromacs.darwin] +extra-link-args = ["-Wl,-rpath,@rpath"] 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 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+-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 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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 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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 0000000000000000000000000000000000000000..17904845bc5a36189acc4f102e6b9d1756e46868 GIT binary patch literal 7348 zcmbW+XH*p1mcVfnMig_z1PBTUrfUF&`kN3;1QQBo5E0Cxf+9)~w26{zBqKSf1O-Kj zf{G$yxMI#;6)}t9!kjzrt(o^}K1{83x~jWYpAUUb?Y)1y7qn>6V%mK3>8-@M<-f;2 z*Z+BJZT+uz9q*`4{?E_Wk=0D?~IW^~QT5B`JcD;j*-c}o1o2@n**VyQ6Ub}k8 z|MU1~-Zo+k7nA>Uju9_kXZ?}_-d~Z9zr7;Ocvc`CPk1O9+=0!-;`Va0=vn^|^k9)>?n*l24?+ze~RuCZli zM?=jMaJ<0-u>OrDg|8w>`Q1r;J?p5LTFbpylgLWv(wv%>BqW58-`` z7ja{}kQcaMf 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+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) From f61d6c38095a85065c213e4b4828a2fc131079ba Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 22 Jan 2026 09:49:08 -0500 Subject: [PATCH 02/15] second draft --- src/bundles/mdanalysis/pyproject.toml | 172 ++++++++--------- src/bundles/mdanalysis/src/__init__.py | 185 +++++++++++++++++++ src/bundles/mdanalysis/src/read_coords.py | 100 ++++++++++ src/bundles/mdanalysis/src/read_structure.py | 66 +++++++ src/bundles/mdanalysis/src/utils.py | 156 ++++++++++++++++ 5 files changed, 580 insertions(+), 99 deletions(-) create mode 100644 src/bundles/mdanalysis/src/__init__.py create mode 100644 src/bundles/mdanalysis/src/read_coords.py create mode 100644 src/bundles/mdanalysis/src/read_structure.py create mode 100644 src/bundles/mdanalysis/src/utils.py diff --git a/src/bundles/mdanalysis/pyproject.toml b/src/bundles/mdanalysis/pyproject.toml index e7f60eb93a..62b46010af 100644 --- a/src/bundles/mdanalysis/pyproject.toml +++ b/src/bundles/mdanalysis/pyproject.toml @@ -4,10 +4,10 @@ build-backend = "chimerax.bundle_builder.cx_pep517" [project] name = "ChimeraX-MDcrds" -version = "2.17.2" +version = "3.0.0" license = { text = "Free for non-commercial use" } authors = [{ name = "UCSF RBVI", email = "chimerax@cgl.ucsf.edu" }] -description = "Molecular dynamics support" +description = "Molecular dynamics support using MDAnalysis" dependencies = [ "ChimeraX-Core ~=1.0", "ChimeraX-Atomic ~=1.22", @@ -15,12 +15,13 @@ dependencies = [ "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.""" +text = """This bundle provides parsers for various molecular dynamics file formats using MDAnalysis.""" [project.urls] Home = "https://www.rbvi.ucsf.edu/chimerax/" @@ -30,124 +31,108 @@ min-session-version = 1 max-session-version = 1 module-name-override = "md_crds" categories = ["Molecular Dynamics"] -classifiers = ["Development Status :: 2 - Pre-Alpha"] +classifiers = ["Development Status :: 4 - Beta"] -[tool.chimerax.package-data] -"src/dcd/MDToolsMarch97/data" = ["*"] +[tool.chimerax.manager."MD plotting"] +autostart = false -[tool.chimerax.extra-files.platform.linux] -"src/lib/" = ["gromacs/xdrfile-1.1.4/src/.libs/libxdrfile.so.4"] +# --- Open Commands --- +[[tool.chimerax.provider."open command"]] +name = "psf" +want-path = true -[tool.chimerax.extra-files.platform.mac] -"src/lib/" = ["gromacs/xdrfile-1.1.4/src/.libs/libxdrfile.4.dylib"] +[[tool.chimerax.provider."open command"]] +name = "gro" +want-path = true -[tool.chimerax.manager."MD plotting"] -autostart = false +[[tool.chimerax.provider."open command"]] +name = "data" +want-path = true -[[tool.chimerax.provider."data formats"]] -name = "Gromacs full-precision coordinates" -category = "Molecular trajectory" -nicknames = "trr" -suffixes = ".trr" -encoding = "utf-8" -synopsis = "Gromacs trr format" -reference-url = "https://manual.gromacs.org/documentation/current/reference-manual/file-formats.html#trr" +[[tool.chimerax.provider."open command"]] +name = "dcd" +want-path = true -[[tool.chimerax.provider."data formats"]] -name = "Gromacs compressed coordinates" -category = "Molecular trajectory" -nicknames = "xtc" -suffixes = ".xtc" -encoding = "utf-8" -synopsis = "Gromacs xtc format" -reference-url = "https://manual.gromacs.org/documentation/current/reference-manual/file-formats.html#xtc" +[[tool.chimerax.provider."open command"]] +name = "xtc" +want-path = true -[[tool.chimerax.provider."data formats"]] -name = "DCD coordinates" -category = "Molecular trajectory" -nicknames = "dcd" -suffixes = ".dcd" -encoding = "utf-8" -synopsis = "DCD trajectory format" +[[tool.chimerax.provider."open command"]] +name = "trr" +want-path = true -[[tool.chimerax.provider."data formats"]] -name = "Amber netCDF coordinates" -category = "Molecular trajectory" -nicknames = "amber" -suffixes = ".nc" -synopsis = "Amber netCDF format" +[[tool.chimerax.provider."open command"]] +name = "amber" +want-path = true -[[tool.chimerax.provider."data formats"]] -name = "Gromos87 coordinates" -category = "Molecular structure" -encoding = "utf-8" -nicknames = "gro" -suffixes = ".gro" -synopsis = "Gromos87 structure" -reference-url = "https://gromos.net" +[[tool.chimerax.provider."open command"]] +name = "dump" +want-path = true +# --- Data Formats --- [[tool.chimerax.provider."data formats"]] name = "Protein structure file" category = "Molecular structure" -encoding = "utf-8" nicknames = "psf" suffixes = ".psf" -synopsis = "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 coordinates" +name = "LAMMPS data" category = "Molecular structure" nicknames = "data" suffixes = ".data" default-for = ".data" -encoding = "utf-8" synopsis = "LAMMPS data format" -reference-url = "https://docs.lammps.org/write_data.html" [[tool.chimerax.provider."data formats"]] -name = "LAMMPS trajectory" +name = "DCD trajectory" category = "Molecular trajectory" -nicknames = "dump" -suffixes = ".dump" -default-for = ".dump" -encoding = "utf-8" -synopsis = "LAMMPS dump format" -reference-url = "https://docs.lammps.org/dump.html" - -[[tool.chimerax.provider."open command"]] -name = "trr" -want-path = true - -[[tool.chimerax.provider."open command"]] -name = "xtc" -want-path = true - -[[tool.chimerax.provider."open command"]] -name = "dcd" -want-path = true - -[[tool.chimerax.provider."open command"]] -name = "amber" -want-path = true +nicknames = "dcd" +suffixes = ".dcd" +synopsis = "DCD trajectory" -[[tool.chimerax.provider."open command"]] -name = "gro" +[[tool.chimerax.provider."data formats"]] +name = "Gromacs XTC" +category = "Molecular trajectory" +nicknames = "xtc" +suffixes = ".xtc" +synopsis = "Gromacs compressed trajectory" -[[tool.chimerax.provider."open command"]] -name = "psf" -want-path = true +[[tool.chimerax.provider."data formats"]] +name = "Gromacs TRR" +category = "Molecular trajectory" +nicknames = "trr" +suffixes = ".trr" +synopsis = "Gromacs full-precision trajectory" -[[tool.chimerax.provider."open command"]] -name = "data" -want-path = false +[[tool.chimerax.provider."data formats"]] +name = "Amber NetCDF" +category = "Molecular trajectory" +nicknames = "amber" +suffixes = ".nc" +synopsis = "Amber NetCDF trajectory" -[[tool.chimerax.provider."open command"]] -name = "dump" -want-path = false +[[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" @@ -187,14 +172,3 @@ name = "hbonds" ui-name = "H-Bonds" num-atoms = "0" text-format = "%d" - -[tool.chimerax.extension._gromacs] -sources = ["gromacs/gromacs.cpp"] -include-dirs = ["gromacs/xdrfile-1.1.4/include", "src/include"] -include-modules = ["chimerax.core", "numpy", "chimerax.arrays"] -library-modules = ["chimerax.core", "chimerax.arrays"] -library-dirs = ["src/lib", "gromacs/xdrfile-1.1.4/src/.libs/"] -libraries = ["xdrfile", "arrays"] - -[tool.chimerax.extension._gromacs.darwin] -extra-link-args = ["-Wl,-rpath,@rpath"] diff --git a/src/bundles/mdanalysis/src/__init__.py b/src/bundles/mdanalysis/src/__init__.py new file mode 100644 index 0000000000..feb863f30b --- /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 _MDCrdsBundleAPI(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 = _MDCrdsBundleAPI() 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..4a509fc75f --- /dev/null +++ b/src/bundles/mdanalysis/src/read_structure.py @@ -0,0 +1,66 @@ +# vim: set expandtab shiftwidth=4 softtabstop=4: + +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, etc. + """ + from chimerax.core.errors import UserError + from .util import universe_to_atomic_structure, prep_coords + import MDAnalysis as mda + import os + + # If an external coordinate file is provided (e.g. PSF + DCD) + if coords: + coords_path, _ = prep_coords(session, coords, path, format_name) + load_args = [path, coords_path] + else: + load_args = [path] + + try: + # Map ChimeraX format names to MDA format keywords if necessary + # MDA usually auto-detects, but we can be explicit + fmt_map = { + "psf": "PSF", + "gro": "GRO", + "data": "DATA", # LAMMPS + "pdb": "PDB" + } + mda_fmt = fmt_map.get(format_name, None) + + # Determine format kwarg + kwargs = {} + if mda_fmt: + kwargs['format'] = mda_fmt + + # LAMMPS Data specific: MDA needs atom_style usually, but defaults to 'full' + # If it fails, we might need to retry, but let's assume standard for now. + + u = mda.Universe(*load_args, **kwargs) + + except ImportError: + raise UserError("MDAnalysis is not installed. Please run 'pip install MDAnalysis' to use this bundle.") + except Exception as e: + session.logger.warning(f"MDAnalysis failed to load {path}: {e}") + # Detailed error for LAMMPS which is common + if format_name == "data": + raise UserError(f"Failed to read LAMMPS data file. MDAnalysis error: {e}\n" + "Ensure the file has a standard header and Masses/Atoms sections.") + raise UserError(f"Could not read file {file_name}: {e}") + + # Convert to ChimeraX structure + try: + name = os.path.basename(file_name) + s = universe_to_atomic_structure(session, u, name, auto_style=auto_style) + except Exception as e: + raise UserError(f"Failed to convert MDAnalysis topology to ChimeraX structure: {e}") + + # If external coords were loaded via MDA, we have one frame. + # If the file itself has coords (GRO), we have one frame. + # PSF has 0 frames unless linked with coords. + + msg = f"Imported {s.num_atoms} atoms." + if u.trajectory.n_frames > 0: + msg += f" Loaded frame 0 from {u.trajectory.filename}." + + return [s], msg diff --git a/src/bundles/mdanalysis/src/utils.py b/src/bundles/mdanalysis/src/utils.py new file mode 100644 index 0000000000..903bcbab9d --- /dev/null +++ b/src/bundles/mdanalysis/src/utils.py @@ -0,0 +1,156 @@ +# vim: set expandtab shiftwidth=4 softtabstop=4: + +from chimerax.atomic import Element + +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 + + if consider_hydrogens: + max_hyds = 6 + else: + max_hyds = 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, format_name, *, file_type="coordinates"): + """Helper to handle file dialogs if coords_file is missing.""" + from chimerax.core.errors import UserError, CancelOperation + if coords_file is None: + if session.ui.is_gui and not session.in_script: + import os + if isinstance(input, str): + path = input + elif hasattr(input, 'name'): + path = os.path.dirname(os.path.realpath(input.name)) + else: + path = os.getcwd() + + from Qt.QtWidgets import QFileDialog + coords, types = 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: + raise UserError("'coords' keyword with coordinate-file argument must be supplied") + else: + coords = coords_file + + # Try to determine format if not explicit, but return just path usually + from chimerax.data_formats import NoFormatError + try: + data_fmt = session.data_formats.open_format_from_file_name(coords) + except NoFormatError: + data_fmt = None # Not critical if we know the format from caller + + return coords, data_fmt + +def universe_to_atomic_structure(session, u, name, auto_style=True): + """ + Converts an MDAnalysis Universe to a ChimeraX AtomicStructure. + """ + from chimerax.atomic import AtomicStructure + from chimerax.atomic.struct_edit import add_atom, add_bond + import tinyarray + import numpy as np + + s = AtomicStructure(session, name=name, auto_style=auto_style) + + # MDAnalysis uses 'segments' which map well to Chains in ChimeraX + # If no segments, everything is effectively one chain + + # 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) + + # We map MDA atoms to ChimeraX atoms to rebuild bonds later + # mda_index -> cx_atom + # Note: MDA indices are 0-based + + # It is faster to iterate by segment -> residue -> atom + + # Track residues to avoid duplication if they are split in the file + # (Though MDA usually handles split residues by index, ChimeraX needs unique residues) + + crd = tinyarray.array((0.0, 0.0, 0.0)) # Placeholder, coords set later + mda_to_cx = {} + + from chimerax.atomic import next_chain_id + current_chain_id = "A" + + for seg in u.segments: + # If segment has a segid, try to use it as chain ID if it's short, else generate + segid = seg.segid.strip() + if len(segid) == 1 and segid.isalnum(): + chain_id = segid + else: + chain_id = current_chain_id + current_chain_id = next_chain_id(current_chain_id) + + for res in seg.residues: + # Create ChimeraX residue + # res.resname, res.resid + r = s.new_residue(res.resname, chain_id, res.resid) + + for atom in res.atoms: + el = elements[atom.index] # atom.index is global 0-based index + a = add_atom(atom.name, el, r, crd) + a.serial_number = atom.id if hasattr(atom, 'id') else atom.index + 1 + mda_to_cx[atom.index] = a + + # Set coordinates for the initial frame + if u.trajectory.n_frames > 0: + pos = u.atoms.positions + s.atoms.coords = pos + + # Add bonds + # MDA bonds are (atom1, atom2) tuples (or Bond objects) + if hasattr(u, 'bonds') and len(u.bonds) > 0: + # Convert bonds to index pairs to avoid object overhead loop + 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 # Should not happen if topology is consistent + + s.connect_structure() + return s From 44e60641c3701095abfd27921d6ce8e3f497bd51 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 22 Jan 2026 13:51:42 -0500 Subject: [PATCH 03/15] Update pyproject.toml --- src/bundles/mdanalysis/pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/bundles/mdanalysis/pyproject.toml b/src/bundles/mdanalysis/pyproject.toml index 62b46010af..a51c93a53d 100644 --- a/src/bundles/mdanalysis/pyproject.toml +++ b/src/bundles/mdanalysis/pyproject.toml @@ -3,7 +3,7 @@ requires = ["ChimeraX-BundleBuilder>=1.4.0", "ChimeraX-Core ~=1.0"] build-backend = "chimerax.bundle_builder.cx_pep517" [project] -name = "ChimeraX-MDcrds" +name = "ChimeraX-MDAnalysis" version = "3.0.0" license = { text = "Free for non-commercial use" } authors = [{ name = "UCSF RBVI", email = "chimerax@cgl.ucsf.edu" }] From ea4c3ee67a4f249ad800814bf293f0f26d0695bb Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 22 Jan 2026 13:51:45 -0500 Subject: [PATCH 04/15] Update __init__.py --- src/bundles/mdanalysis/src/__init__.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/bundles/mdanalysis/src/__init__.py b/src/bundles/mdanalysis/src/__init__.py index feb863f30b..481083ac01 100644 --- a/src/bundles/mdanalysis/src/__init__.py +++ b/src/bundles/mdanalysis/src/__init__.py @@ -2,7 +2,7 @@ from chimerax.core.toolshed import BundleAPI -class _MDCrdsBundleAPI(BundleAPI): +class _MDAnalysisBundleAPI(BundleAPI): from chimerax.atomic import StructureArg @@ -182,4 +182,4 @@ def save_args_string_from_widget(self, widget): raise ValueError("Unknown plotting type: %s" % name) -bundle_api = _MDCrdsBundleAPI() +bundle_api = _MDAnalysisBundleAPI() From 4329fb6c5d44fe6877bf6d70b6f09986e9c4c06f Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 25 Jan 2026 14:18:57 -0500 Subject: [PATCH 05/15] bundle and makefiles --- src/bundles/Makefile | 2 +- src/bundles/mdanalysis/Makefile | 1 + src/bundles/mdanalysis/pyproject.toml | 4 ++-- 3 files changed, 4 insertions(+), 3 deletions(-) create mode 100644 src/bundles/mdanalysis/Makefile 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/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/pyproject.toml b/src/bundles/mdanalysis/pyproject.toml index a51c93a53d..1fb08d5465 100644 --- a/src/bundles/mdanalysis/pyproject.toml +++ b/src/bundles/mdanalysis/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "chimerax.bundle_builder.cx_pep517" [project] name = "ChimeraX-MDAnalysis" -version = "3.0.0" +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" @@ -29,7 +29,7 @@ Home = "https://www.rbvi.ucsf.edu/chimerax/" [tool.chimerax] min-session-version = 1 max-session-version = 1 -module-name-override = "md_crds" +module-name-override = "mdanalysis" categories = ["Molecular Dynamics"] classifiers = ["Development Status :: 4 - Beta"] From c285708a81306ca8aee13e8a72b0d062034e6675 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 25 Jan 2026 14:19:24 -0500 Subject: [PATCH 06/15] remove type and mol --- src/bundles/md_crds/src/read_lammps.py | 43 ++++++++++++++------------ 1 file changed, 23 insertions(+), 20 deletions(-) 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 From 1a8c0bd3952ace638770dd91d2087e5146711ac5 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 25 Jan 2026 14:19:43 -0500 Subject: [PATCH 07/15] Update read_structure.py --- src/bundles/mdanalysis/src/read_structure.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/bundles/mdanalysis/src/read_structure.py b/src/bundles/mdanalysis/src/read_structure.py index 4a509fc75f..111e9053d8 100644 --- a/src/bundles/mdanalysis/src/read_structure.py +++ b/src/bundles/mdanalysis/src/read_structure.py @@ -6,7 +6,7 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru Handles PSF, GRO, LAMMPS Data, etc. """ from chimerax.core.errors import UserError - from .util import universe_to_atomic_structure, prep_coords + from .utils import universe_to_atomic_structure, prep_coords import MDAnalysis as mda import os @@ -35,8 +35,11 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru # LAMMPS Data specific: MDA needs atom_style usually, but defaults to 'full' # If it fails, we might need to retry, but let's assume standard for now. + + session.logger.info(f"*** ok 2\npath {path}\nfile_name {file_name}\ncoords {coords}\n") + session.logger.info(f"*** load_args {load_args}\nkwargs {kwargs}\n") - u = mda.Universe(*load_args, **kwargs) + u = mda.Universe(path, coords, topology_format='PSF', format='LAMMPSDUMP', in_memory=True) except ImportError: raise UserError("MDAnalysis is not installed. Please run 'pip install MDAnalysis' to use this bundle.") @@ -59,7 +62,7 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru # If the file itself has coords (GRO), we have one frame. # PSF has 0 frames unless linked with coords. - msg = f"Imported {s.num_atoms} atoms." + msg = f"Imported {s.num_atoms} atoms, {len(u.trajectory)} frames." if u.trajectory.n_frames > 0: msg += f" Loaded frame 0 from {u.trajectory.filename}." From e2268159b9064f3c100fe8f07ba1309aaa840ffe Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 25 Jan 2026 14:19:46 -0500 Subject: [PATCH 08/15] Update utils.py --- src/bundles/mdanalysis/src/utils.py | 17 ++++++++++++++++- 1 file changed, 16 insertions(+), 1 deletion(-) diff --git a/src/bundles/mdanalysis/src/utils.py b/src/bundles/mdanalysis/src/utils.py index 903bcbab9d..c45974fb21 100644 --- a/src/bundles/mdanalysis/src/utils.py +++ b/src/bundles/mdanalysis/src/utils.py @@ -91,6 +91,8 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): elements = [] has_elements = hasattr(u.atoms, 'elements') and not all(e == '' for e in u.atoms.elements) + session.logger.info(f"*** ok 3\n") + for atom in u.atoms: if has_elements and atom.element: try: @@ -116,6 +118,9 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): from chimerax.atomic import next_chain_id current_chain_id = "A" + session.logger.info(f"*** ok 4\n") + + for seg in u.segments: # If segment has a segid, try to use it as chain ID if it's short, else generate segid = seg.segid.strip() @@ -136,10 +141,15 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): a.serial_number = atom.id if hasattr(atom, 'id') else atom.index + 1 mda_to_cx[atom.index] = a + session.logger.info(f"*** ok 5\n") + # Set coordinates for the initial frame if u.trajectory.n_frames > 0: - pos = u.atoms.positions + pos = u.atoms.positions.astype(np.float64) s.atoms.coords = pos + + session.logger.info(f"*** ok 6\n") + # Add bonds # MDA bonds are (atom1, atom2) tuples (or Bond objects) @@ -152,5 +162,10 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): except KeyError: pass # Should not happen if topology is consistent + session.logger.info(f"*** ok 7\n") + s.connect_structure() + + session.logger.info(f"*** ok 8\n") + return s From b4b927a95157fac2dfb1005b7eb5ff0cd48a532b Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 27 Jan 2026 13:54:18 -0500 Subject: [PATCH 09/15] Update read_structure.py --- src/bundles/mdanalysis/src/read_structure.py | 32 ++++++++++++-------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/src/bundles/mdanalysis/src/read_structure.py b/src/bundles/mdanalysis/src/read_structure.py index 111e9053d8..7b015b7d05 100644 --- a/src/bundles/mdanalysis/src/read_structure.py +++ b/src/bundles/mdanalysis/src/read_structure.py @@ -1,14 +1,17 @@ # vim: set expandtab shiftwidth=4 softtabstop=4: +from chimerax.core.errors import UserError +from .utils import universe_to_atomic_structure, prep_coords +import numpy as np +import MDAnalysis as mda +import os + 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, etc. """ - from chimerax.core.errors import UserError - from .utils import universe_to_atomic_structure, prep_coords - import MDAnalysis as mda - import os + # If an external coordinate file is provided (e.g. PSF + DCD) if coords: @@ -35,11 +38,8 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru # LAMMPS Data specific: MDA needs atom_style usually, but defaults to 'full' # If it fails, we might need to retry, but let's assume standard for now. - - session.logger.info(f"*** ok 2\npath {path}\nfile_name {file_name}\ncoords {coords}\n") - session.logger.info(f"*** load_args {load_args}\nkwargs {kwargs}\n") - u = mda.Universe(path, coords, topology_format='PSF', format='LAMMPSDUMP', in_memory=True) + universe = mda.Universe(path, coords, topology_format='PSF', format='LAMMPSDUMP', dt=1.0, in_memory=False) except ImportError: raise UserError("MDAnalysis is not installed. Please run 'pip install MDAnalysis' to use this bundle.") @@ -54,7 +54,7 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru # Convert to ChimeraX structure try: name = os.path.basename(file_name) - s = universe_to_atomic_structure(session, u, name, auto_style=auto_style) + 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}") @@ -62,8 +62,14 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru # If the file itself has coords (GRO), we have one frame. # PSF has 0 frames unless linked with coords. - msg = f"Imported {s.num_atoms} atoms, {len(u.trajectory)} frames." - if u.trajectory.n_frames > 0: - msg += f" Loaded frame 0 from {u.trajectory.filename}." + msg = f"Imported {model.num_atoms} atoms, {len(universe.trajectory)} frames." + if len(universe.trajectory) > 0: + #msg += f" Loaded frame 0 from {u.trajectory.filename}." + + for timestep in universe.trajectory: + #session.logger.info(f"*** frame {timestep.frame} |positions| {len(timestep.positions)}") + #session.logger.info(f"*** #{timestep.frame} {timestep.positions[:3]}") + model.add_coordset(id=timestep.frame, xyz=timestep.positions.astype(np.float64)) + - return [s], msg + return [model], msg From 5e9130a2df561f62d467c5b4d77008ab29602b08 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 27 Jan 2026 13:54:21 -0500 Subject: [PATCH 10/15] Update utils.py --- src/bundles/mdanalysis/src/utils.py | 69 +++++++++++++++-------------- 1 file changed, 36 insertions(+), 33 deletions(-) diff --git a/src/bundles/mdanalysis/src/utils.py b/src/bundles/mdanalysis/src/utils.py index c45974fb21..930ec38097 100644 --- a/src/bundles/mdanalysis/src/utils.py +++ b/src/bundles/mdanalysis/src/utils.py @@ -91,8 +91,6 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): elements = [] has_elements = hasattr(u.atoms, 'elements') and not all(e == '' for e in u.atoms.elements) - session.logger.info(f"*** ok 3\n") - for atom in u.atoms: if has_elements and atom.element: try: @@ -114,58 +112,63 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): crd = tinyarray.array((0.0, 0.0, 0.0)) # Placeholder, coords set later mda_to_cx = {} - - from chimerax.atomic import next_chain_id - current_chain_id = "A" - session.logger.info(f"*** ok 4\n") - + res_index = 0 + res_order = {} - for seg in u.segments: - # If segment has a segid, try to use it as chain ID if it's short, else generate - segid = seg.segid.strip() - if len(segid) == 1 and segid.isalnum(): - chain_id = segid - else: - chain_id = current_chain_id - current_chain_id = next_chain_id(current_chain_id) - + sorted_segments = sorted(u.segments, key=lambda seg: seg.residues[0].atoms[0].index) + + session.logger.info(f"*** sorted_segments {sorted_segments}") + + for seg in sorted_segments: for res in seg.residues: # Create ChimeraX residue # res.resname, res.resid - r = s.new_residue(res.resname, chain_id, res.resid) - + r = s.new_residue(res.resname, seg.segid, res.resid) + res_order[r] = res_index + res_index += 1 for atom in res.atoms: + sn = atom.id+1 if hasattr(atom, 'id') else atom.index + 1 + + session.logger.info(f"*** {seg.segid} {res.resname}{res.resid} index {atom.index} sn {sn} name {atom.name}") + el = elements[atom.index] # atom.index is global 0-based index - a = add_atom(atom.name, el, r, crd) - a.serial_number = atom.id if hasattr(atom, 'id') else atom.index + 1 - mda_to_cx[atom.index] = a - session.logger.info(f"*** ok 5\n") + a = add_atom(name=atom.name, element=el, residue=r, loc=crd, serial_number=sn) + mda_to_cx[atom.index] = a + # Set coordinates for the initial frame - if u.trajectory.n_frames > 0: - pos = u.atoms.positions.astype(np.float64) - s.atoms.coords = pos - - session.logger.info(f"*** ok 6\n") - + #if u.trajectory.n_frames > 0: + # pos = u.atoms.positions.astype(np.float64) + # s.atoms.coords = pos # Add bonds # MDA bonds are (atom1, atom2) tuples (or Bond objects) if hasattr(u, 'bonds') and len(u.bonds) > 0: # Convert bonds to index pairs to avoid object overhead loop + session.logger.info(f"*** ok 2") bonds_indices = u.bonds.to_indices() + session.logger.info(f"*** ok 3") + for i1, i2 in bonds_indices: try: + #session.logger.info(f"*** mda_to_cx[{i1}] {mda_to_cx[i1]} mda_to_cx[{i2}] {mda_to_cx[i2]}") add_bond(mda_to_cx[i1], mda_to_cx[i2]) except KeyError: pass # Should not happen if topology is consistent - session.logger.info(f"*** ok 7\n") - - s.connect_structure() + """ + from chimerax.atomic import next_chain_id + chain_id = 'A' + res_groups = [grp.unique_residues for grp in s.bonded_groups()] + multi_res_groups = [grp for grp in res_groups if len(grp) > 1] + for grp in sorted(multi_res_groups, key=lambda grp: res_order[grp[0]]): + for r in grp: + r.chain_id = chain_id + chain_id = next_chain_id(chain_id) + """ + + #s.connect_structure() - session.logger.info(f"*** ok 8\n") - return s From a985b392a19fe327e63a491c728bc31bd7b9a13b Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 28 Jan 2026 11:40:33 -0500 Subject: [PATCH 11/15] Delete utils.py --- src/bundles/mdanalysis/src/utils.py | 174 ---------------------------- 1 file changed, 174 deletions(-) delete mode 100644 src/bundles/mdanalysis/src/utils.py diff --git a/src/bundles/mdanalysis/src/utils.py b/src/bundles/mdanalysis/src/utils.py deleted file mode 100644 index 930ec38097..0000000000 --- a/src/bundles/mdanalysis/src/utils.py +++ /dev/null @@ -1,174 +0,0 @@ -# vim: set expandtab shiftwidth=4 softtabstop=4: - -from chimerax.atomic import Element - -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 - - if consider_hydrogens: - max_hyds = 6 - else: - max_hyds = 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, format_name, *, file_type="coordinates"): - """Helper to handle file dialogs if coords_file is missing.""" - from chimerax.core.errors import UserError, CancelOperation - if coords_file is None: - if session.ui.is_gui and not session.in_script: - import os - if isinstance(input, str): - path = input - elif hasattr(input, 'name'): - path = os.path.dirname(os.path.realpath(input.name)) - else: - path = os.getcwd() - - from Qt.QtWidgets import QFileDialog - coords, types = 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: - raise UserError("'coords' keyword with coordinate-file argument must be supplied") - else: - coords = coords_file - - # Try to determine format if not explicit, but return just path usually - from chimerax.data_formats import NoFormatError - try: - data_fmt = session.data_formats.open_format_from_file_name(coords) - except NoFormatError: - data_fmt = None # Not critical if we know the format from caller - - return coords, data_fmt - -def universe_to_atomic_structure(session, u, name, auto_style=True): - """ - Converts an MDAnalysis Universe to a ChimeraX AtomicStructure. - """ - from chimerax.atomic import AtomicStructure - from chimerax.atomic.struct_edit import add_atom, add_bond - import tinyarray - import numpy as np - - s = AtomicStructure(session, name=name, auto_style=auto_style) - - # MDAnalysis uses 'segments' which map well to Chains in ChimeraX - # If no segments, everything is effectively one chain - - # 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) - - # We map MDA atoms to ChimeraX atoms to rebuild bonds later - # mda_index -> cx_atom - # Note: MDA indices are 0-based - - # It is faster to iterate by segment -> residue -> atom - - # Track residues to avoid duplication if they are split in the file - # (Though MDA usually handles split residues by index, ChimeraX needs unique residues) - - crd = tinyarray.array((0.0, 0.0, 0.0)) # Placeholder, coords set later - mda_to_cx = {} - - res_index = 0 - res_order = {} - - sorted_segments = sorted(u.segments, key=lambda seg: seg.residues[0].atoms[0].index) - - session.logger.info(f"*** sorted_segments {sorted_segments}") - - for seg in sorted_segments: - for res in seg.residues: - # Create ChimeraX residue - # res.resname, res.resid - r = s.new_residue(res.resname, seg.segid, res.resid) - res_order[r] = res_index - res_index += 1 - for atom in res.atoms: - sn = atom.id+1 if hasattr(atom, 'id') else atom.index + 1 - - session.logger.info(f"*** {seg.segid} {res.resname}{res.resid} index {atom.index} sn {sn} name {atom.name}") - - el = elements[atom.index] # atom.index is global 0-based index - - a = add_atom(name=atom.name, element=el, residue=r, loc=crd, serial_number=sn) - mda_to_cx[atom.index] = a - - - # Set coordinates for the initial frame - #if u.trajectory.n_frames > 0: - # pos = u.atoms.positions.astype(np.float64) - # s.atoms.coords = pos - - # Add bonds - # MDA bonds are (atom1, atom2) tuples (or Bond objects) - if hasattr(u, 'bonds') and len(u.bonds) > 0: - # Convert bonds to index pairs to avoid object overhead loop - session.logger.info(f"*** ok 2") - bonds_indices = u.bonds.to_indices() - session.logger.info(f"*** ok 3") - - for i1, i2 in bonds_indices: - try: - #session.logger.info(f"*** mda_to_cx[{i1}] {mda_to_cx[i1]} mda_to_cx[{i2}] {mda_to_cx[i2]}") - add_bond(mda_to_cx[i1], mda_to_cx[i2]) - except KeyError: - pass # Should not happen if topology is consistent - - """ - from chimerax.atomic import next_chain_id - chain_id = 'A' - res_groups = [grp.unique_residues for grp in s.bonded_groups()] - multi_res_groups = [grp for grp in res_groups if len(grp) > 1] - for grp in sorted(multi_res_groups, key=lambda grp: res_order[grp[0]]): - for r in grp: - r.chain_id = chain_id - chain_id = next_chain_id(chain_id) - """ - - #s.connect_structure() - - return s From 8d5311c308ff82b03c414785d84805eca8be0654 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 28 Jan 2026 11:40:36 -0500 Subject: [PATCH 12/15] Update read_structure.py --- src/bundles/mdanalysis/src/read_structure.py | 155 ++++++++++++++++++- 1 file changed, 154 insertions(+), 1 deletion(-) diff --git a/src/bundles/mdanalysis/src/read_structure.py b/src/bundles/mdanalysis/src/read_structure.py index 7b015b7d05..afd8b557b0 100644 --- a/src/bundles/mdanalysis/src/read_structure.py +++ b/src/bundles/mdanalysis/src/read_structure.py @@ -1,7 +1,7 @@ # vim: set expandtab shiftwidth=4 softtabstop=4: +from chimerax.atomic import Element from chimerax.core.errors import UserError -from .utils import universe_to_atomic_structure, prep_coords import numpy as np import MDAnalysis as mda import os @@ -73,3 +73,156 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru return [model], msg + +# vim: set expandtab shiftwidth=4 softtabstop=4: + + +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 + + if consider_hydrogens: + max_hyds = 6 + else: + max_hyds = 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, format_name, *, file_type="coordinates"): + """Helper to handle file dialogs if coords_file is missing.""" + from chimerax.core.errors import UserError, CancelOperation + if coords_file is None: + if session.ui.is_gui and not session.in_script: + import os + if isinstance(input, str): + path = input + elif hasattr(input, 'name'): + path = os.path.dirname(os.path.realpath(input.name)) + else: + path = os.getcwd() + + from Qt.QtWidgets import QFileDialog + coords, types = 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: + raise UserError("'coords' keyword with coordinate-file argument must be supplied") + else: + coords = coords_file + + # Try to determine format if not explicit, but return just path usually + from chimerax.data_formats import NoFormatError + try: + data_fmt = session.data_formats.open_format_from_file_name(coords) + except NoFormatError: + data_fmt = None # Not critical if we know the format from caller + + return coords, data_fmt + +def universe_to_atomic_structure(session, u, name, auto_style=True): + """ + Converts an MDAnalysis Universe to a ChimeraX AtomicStructure. + """ + from chimerax.atomic import AtomicStructure + from chimerax.atomic.struct_edit import add_atom, add_bond + import tinyarray + import numpy as np + + s = AtomicStructure(session, name=name, auto_style=auto_style) + + # MDAnalysis uses 'segments' which map well to Chains in ChimeraX + # If no segments, everything is effectively one chain + + # 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) + + # We map MDA atoms to ChimeraX atoms to rebuild bonds later + # mda_index -> cx_atom + # Note: MDA indices are 0-based + + # It is faster to iterate by segment -> residue -> atom + + # Track residues to avoid duplication if they are split in the file + # (Though MDA usually handles split residues by index, ChimeraX needs unique residues) + + crd = tinyarray.array((0.0, 0.0, 0.0)) # Placeholder, coords set later + mda_to_cx = {} + + res_index = 0 + res_order = {} + + sorted_segments = sorted(u.segments, key=lambda seg: seg.residues[0].atoms[0].index) + + session.logger.info(f"*** sorted_segments {sorted_segments}") + + for seg in sorted_segments: + for res in seg.residues: + # Create ChimeraX residue + # res.resname, res.resid + r = s.new_residue(res.resname, seg.segid, res.resid) + res_order[r] = res_index + res_index += 1 + for atom in res.atoms: + sn = atom.id+1 if hasattr(atom, 'id') else atom.index + 1 + + #session.logger.info(f"*** {seg.segid} {res.resname}{res.resid} index {atom.index} sn {sn} name {atom.name}") + + el = elements[atom.index] # atom.index is global 0-based index + + a = add_atom(name=atom.name, element=el, residue=r, loc=crd, serial_number=sn) + mda_to_cx[atom.index] = a + + # Add bonds + # MDA bonds are (atom1, atom2) tuples (or Bond objects) + if hasattr(u, 'bonds') and len(u.bonds) > 0: + # Convert bonds to index pairs to avoid object overhead loop + bonds_indices = u.bonds.to_indices() + + for i1, i2 in bonds_indices: + try: + #session.logger.info(f"*** mda_to_cx[{i1}] {mda_to_cx[i1]} mda_to_cx[{i2}] {mda_to_cx[i2]}") + add_bond(mda_to_cx[i1], mda_to_cx[i2]) + except KeyError: + pass # Should not happen if topology is consistent + + return s From b353a3056170a9ca596a6c9a75deee6ee7f7469b Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 19:51:04 -0500 Subject: [PATCH 13/15] Update read_structure.py --- src/bundles/mdanalysis/src/read_structure.py | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/src/bundles/mdanalysis/src/read_structure.py b/src/bundles/mdanalysis/src/read_structure.py index afd8b557b0..ed444dd0bd 100644 --- a/src/bundles/mdanalysis/src/read_structure.py +++ b/src/bundles/mdanalysis/src/read_structure.py @@ -38,9 +38,11 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru # LAMMPS Data specific: MDA needs atom_style usually, but defaults to 'full' # If it fails, we might need to retry, but let's assume standard for now. - - universe = mda.Universe(path, coords, topology_format='PSF', format='LAMMPSDUMP', dt=1.0, in_memory=False) + session.logger.status(f"*** ok 1") + universe = mda.Universe(path, coords, topology_format='PSF', format='LAMMPSDUMP', dt=1.0, in_memory=False) + session.logger.status(f"*** ok 2") + except ImportError: raise UserError("MDAnalysis is not installed. Please run 'pip install MDAnalysis' to use this bundle.") except Exception as e: @@ -55,6 +57,8 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru try: name = os.path.basename(file_name) model = universe_to_atomic_structure(session, universe, name, auto_style=auto_style) + session.logger.status(f"*** ok 3") + except Exception as e: raise UserError(f"Failed to convert MDAnalysis topology to ChimeraX structure: {e}") @@ -69,9 +73,9 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru for timestep in universe.trajectory: #session.logger.info(f"*** frame {timestep.frame} |positions| {len(timestep.positions)}") #session.logger.info(f"*** #{timestep.frame} {timestep.positions[:3]}") + session.logger.status(f"*** timestep {timestep.frame}") model.add_coordset(id=timestep.frame, xyz=timestep.positions.astype(np.float64)) - return [model], msg # vim: set expandtab shiftwidth=4 softtabstop=4: @@ -194,7 +198,7 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): sorted_segments = sorted(u.segments, key=lambda seg: seg.residues[0].atoms[0].index) session.logger.info(f"*** sorted_segments {sorted_segments}") - + for seg in sorted_segments: for res in seg.residues: # Create ChimeraX residue From adee61c069b6d1f8defa66a33f06e2bc572d0ce3 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 20 Feb 2026 23:07:20 -0500 Subject: [PATCH 14/15] Update read_structure.py --- src/bundles/mdanalysis/src/read_structure.py | 44 +++++++++++--------- 1 file changed, 24 insertions(+), 20 deletions(-) diff --git a/src/bundles/mdanalysis/src/read_structure.py b/src/bundles/mdanalysis/src/read_structure.py index ed444dd0bd..7dbcfa85d1 100644 --- a/src/bundles/mdanalysis/src/read_structure.py +++ b/src/bundles/mdanalysis/src/read_structure.py @@ -4,6 +4,7 @@ from chimerax.core.errors import UserError import numpy as np import MDAnalysis as mda +import MDAnalysis.transformations as trans # Import transformations import os def read_structure(session, path, file_name, format_name=None, *, auto_style=True, coords=None, **kw): @@ -40,7 +41,8 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru # If it fails, we might need to retry, but let's assume standard for now. session.logger.status(f"*** ok 1") - universe = mda.Universe(path, coords, topology_format='PSF', format='LAMMPSDUMP', dt=1.0, in_memory=False) + universe = mda.Universe(path, coords, topology_format='PSF', format='LAMMPSDUMP', dt=1.0, in_memory=False, unwrap_images=False, additional_columns=['ix','iy','iz']) + session.logger.status(f"*** ok 2") except ImportError: @@ -56,7 +58,7 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru # Convert to ChimeraX structure try: name = os.path.basename(file_name) - model = universe_to_atomic_structure(session, universe, name, auto_style=auto_style) + model, bonds_indices = universe_to_atomic_structure(session, universe, name, auto_style=auto_style) session.logger.status(f"*** ok 3") except Exception as e: @@ -65,21 +67,29 @@ def read_structure(session, path, file_name, format_name=None, *, auto_style=Tru # If external coords were loaded via MDA, we have one frame. # If the file itself has coords (GRO), we have one frame. # PSF has 0 frames unless linked with coords. - + msg = f"Imported {model.num_atoms} atoms, {len(universe.trajectory)} frames." if len(universe.trajectory) > 0: - #msg += f" Loaded frame 0 from {u.trajectory.filename}." - for timestep in universe.trajectory: - #session.logger.info(f"*** frame {timestep.frame} |positions| {len(timestep.positions)}") - #session.logger.info(f"*** #{timestep.frame} {timestep.positions[:3]}") + # Extract coordinates as a fresh, editable float64 array + xyz = timestep.positions.astype(np.float64) + + # --- THE ELEGANT LAMMPS FLAG FIX --- + # MDAnalysis stores custom columns exactly as they are named in the header. + # We natively apply the unwrapping: absolute_coord = wrapped_coord + (image_flag * box) + 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"*** timestep {timestep.frame}") - model.add_coordset(id=timestep.frame, xyz=timestep.positions.astype(np.float64)) + model.add_coordset(id=timestep.frame, xyz=xyz) return [model], msg -# vim: set expandtab shiftwidth=4 softtabstop=4: - def determine_element_from_mass(mass, *, consider_hydrogens=True): """Guess element from atomic mass.""" @@ -191,13 +201,10 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): crd = tinyarray.array((0.0, 0.0, 0.0)) # Placeholder, coords set later mda_to_cx = {} - res_index = 0 res_order = {} - sorted_segments = sorted(u.segments, key=lambda seg: seg.residues[0].atoms[0].index) - - session.logger.info(f"*** sorted_segments {sorted_segments}") + #session.logger.info(f"*** sorted_segments {sorted_segments}") for seg in sorted_segments: for res in seg.residues: @@ -208,25 +215,22 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): res_index += 1 for atom in res.atoms: sn = atom.id+1 if hasattr(atom, 'id') else atom.index + 1 - #session.logger.info(f"*** {seg.segid} {res.resname}{res.resid} index {atom.index} sn {sn} name {atom.name}") - el = elements[atom.index] # atom.index is global 0-based index - a = add_atom(name=atom.name, element=el, residue=r, loc=crd, serial_number=sn) mda_to_cx[atom.index] = a # Add bonds # MDA bonds are (atom1, atom2) tuples (or Bond objects) + bonds_indices = [] # <-- ADD THIS INITIALIZATION if hasattr(u, 'bonds') and len(u.bonds) > 0: # Convert bonds to index pairs to avoid object overhead loop bonds_indices = u.bonds.to_indices() - for i1, i2 in bonds_indices: try: #session.logger.info(f"*** mda_to_cx[{i1}] {mda_to_cx[i1]} mda_to_cx[{i2}] {mda_to_cx[i2]}") add_bond(mda_to_cx[i1], mda_to_cx[i2]) except KeyError: pass # Should not happen if topology is consistent - - return s + + return s, bonds_indices From 14c8a6e03c0bdd5416a3497d65398500dd77b386 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 26 Feb 2026 19:22:43 -0500 Subject: [PATCH 15/15] Update read_structure.py --- src/bundles/mdanalysis/src/read_structure.py | 195 +++++++++---------- 1 file changed, 89 insertions(+), 106 deletions(-) diff --git a/src/bundles/mdanalysis/src/read_structure.py b/src/bundles/mdanalysis/src/read_structure.py index 7dbcfa85d1..6f35c02e42 100644 --- a/src/bundles/mdanalysis/src/read_structure.py +++ b/src/bundles/mdanalysis/src/read_structure.py @@ -1,92 +1,90 @@ # vim: set expandtab shiftwidth=4 softtabstop=4: -from chimerax.atomic import Element -from chimerax.core.errors import UserError +import os import numpy as np import MDAnalysis as mda -import MDAnalysis.transformations as trans # Import transformations -import os +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, etc. + Handles PSF, GRO, LAMMPS Data, and other MDA-supported formats. """ - - - # If an external coordinate file is provided (e.g. PSF + DCD) + # 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] - try: - # Map ChimeraX format names to MDA format keywords if necessary - # MDA usually auto-detects, but we can be explicit - fmt_map = { - "psf": "PSF", - "gro": "GRO", - "data": "DATA", # LAMMPS - "pdb": "PDB" - } - mda_fmt = fmt_map.get(format_name, None) + # 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 - # Determine format kwarg - kwargs = {} - if 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 - - # LAMMPS Data specific: MDA needs atom_style usually, but defaults to 'full' - # If it fails, we might need to retry, but let's assume standard for now. - - session.logger.status(f"*** ok 1") - universe = mda.Universe(path, coords, topology_format='PSF', format='LAMMPSDUMP', dt=1.0, in_memory=False, unwrap_images=False, additional_columns=['ix','iy','iz']) - session.logger.status(f"*** ok 2") + # 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) - except ImportError: - raise UserError("MDAnalysis is not installed. Please run 'pip install MDAnalysis' to use this bundle.") + 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}") - # Detailed error for LAMMPS which is common - if format_name == "data": - raise UserError(f"Failed to read LAMMPS data file. MDAnalysis error: {e}\n" - "Ensure the file has a standard header and Masses/Atoms sections.") - raise UserError(f"Could not read file {file_name}: {e}") + raise UserError(f"Could not read file {file_name} via MDAnalysis: {e}") - # Convert to ChimeraX structure + # 3. Build ChimeraX topology try: name = os.path.basename(file_name) - model, bonds_indices = universe_to_atomic_structure(session, universe, name, auto_style=auto_style) - session.logger.status(f"*** ok 3") - + 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}") - # If external coords were loaded via MDA, we have one frame. - # If the file itself has coords (GRO), we have one frame. - # PSF has 0 frames unless linked with coords. - + # 4. Process Coordinates and Trajectory msg = f"Imported {model.num_atoms} atoms, {len(universe.trajectory)} frames." if len(universe.trajectory) > 0: - for timestep in universe.trajectory: - # Extract coordinates as a fresh, editable float64 array + for i, timestep in enumerate(universe.trajectory): xyz = timestep.positions.astype(np.float64) - # --- THE ELEGANT LAMMPS FLAG FIX --- - # MDAnalysis stores custom columns exactly as they are named in the header. - # We natively apply the unwrapping: absolute_coord = wrapped_coord + (image_flag * box) + # 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"*** timestep {timestep.frame}") - model.add_coordset(id=timestep.frame, xyz=xyz) + 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 @@ -104,10 +102,7 @@ def determine_element_from_mass(mass, *, consider_hydrogens=True): if high == 1: return H - if consider_hydrogens: - max_hyds = 6 - else: - max_hyds = 0 + max_hyds = 6 if consider_hydrogens else 0 for num_hyds in range(max_hyds+1): adj_mass = mass - num_hyds * H.mass @@ -116,66 +111,69 @@ def determine_element_from_mass(mass, *, consider_hydrogens=True): 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, format_name, *, file_type="coordinates"): + +def prep_coords(session, coords_file, input_path, format_name, *, file_type="coordinates"): """Helper to handle file dialogs if coords_file is missing.""" - from chimerax.core.errors import UserError, CancelOperation if coords_file is None: if session.ui.is_gui and not session.in_script: - import os - if isinstance(input, str): - path = input - elif hasattr(input, 'name'): - path = os.path.dirname(os.path.realpath(input.name)) + 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 - coords, types = QFileDialog.getOpenFileName( + 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 to determine format if not explicit, but return just path usually - from chimerax.data_formats import NoFormatError 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 # Not critical if we know the format from caller + 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 - import tinyarray - import numpy as np s = AtomicStructure(session, name=name, auto_style=auto_style) - # MDAnalysis uses 'segments' which map well to Chains in ChimeraX - # If no segments, everything is effectively one chain - # Pre-calculate elements if missing in topology elements = [] has_elements = hasattr(u.atoms, 'elements') and not all(e == '' for e in u.atoms.elements) @@ -190,47 +188,32 @@ def universe_to_atomic_structure(session, u, name, auto_style=True): el = determine_element_from_mass(atom.mass) elements.append(el) - # We map MDA atoms to ChimeraX atoms to rebuild bonds later - # mda_index -> cx_atom - # Note: MDA indices are 0-based - - # It is faster to iterate by segment -> residue -> atom - - # Track residues to avoid duplication if they are split in the file - # (Though MDA usually handles split residues by index, ChimeraX needs unique residues) - - crd = tinyarray.array((0.0, 0.0, 0.0)) # Placeholder, coords set later + # 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 = {} - res_index = 0 - res_order = {} - sorted_segments = sorted(u.segments, key=lambda seg: seg.residues[0].atoms[0].index) - #session.logger.info(f"*** sorted_segments {sorted_segments}") + 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] - for seg in sorted_segments: - for res in seg.residues: - # Create ChimeraX residue - # res.resname, res.resid - r = s.new_residue(res.resname, seg.segid, res.resid) - res_order[r] = res_index - res_index += 1 - for atom in res.atoms: - sn = atom.id+1 if hasattr(atom, 'id') else atom.index + 1 - #session.logger.info(f"*** {seg.segid} {res.resname}{res.resid} index {atom.index} sn {sn} name {atom.name}") - el = elements[atom.index] # atom.index is global 0-based index - a = add_atom(name=atom.name, element=el, residue=r, loc=crd, serial_number=sn) - mda_to_cx[atom.index] = a - - # Add bonds - # MDA bonds are (atom1, atom2) tuples (or Bond objects) - bonds_indices = [] # <-- ADD THIS INITIALIZATION + 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: - # Convert bonds to index pairs to avoid object overhead loop bonds_indices = u.bonds.to_indices() for i1, i2 in bonds_indices: try: - #session.logger.info(f"*** mda_to_cx[{i1}] {mda_to_cx[i1]} mda_to_cx[{i2}] {mda_to_cx[i2]}") add_bond(mda_to_cx[i1], mda_to_cx[i2]) except KeyError: - pass # Should not happen if topology is consistent + pass - return s, bonds_indices + return s