diff --git a/README.md b/README.md index b32f6c4..7199c54 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,20 @@ # gmx_fileprep -Scripts for local gromacs input file preparation +This repo contains scripts for local gromacs input file preparation, tailored for MobleyLab/SeparatedTopologies: +* solvation: see [prep_complex.py](prep_complex.py) + * gmx options: + * `gen-pairs = no` + * `fudgeLJ = 0.5` + +* openFF small molecule forcefield swapping + * solvent swap ex: see [swap_solvent_ligand_ff.py](swap_solvent_ligand_ff.py) + * complex swap ex: see [swap_complex_ligand_ff.py](swap_complex_ligand_ff.py) + +## Requires: +Please use gmxfileprep.yaml as your environment. Your environment should use parmed v4 or newer. This version of parmed adds atomtyping checks so atomtypes are not combined haphazardly. This ***should*** prevent atomtyping issues... + +``` +conda env create -f gmxfileprep.yaml +``` + +## Warnings +This program uses `parmed`, if you run into strange gromacs errors when running, the first thing I'd suggest to check is that all your atomtypes in the .top file are correct diff --git a/attic/swap_ligand.py b/attic/swap_ligand.py new file mode 100644 index 0000000..360598f --- /dev/null +++ b/attic/swap_ligand.py @@ -0,0 +1,211 @@ +# swap_ligand_params.py +# * this is an EXAMPLE main file using the wrapper functions +# * workflow creates ligand and complex .gro and .top files +# * complex files are ready for energy minimization +# * ligand files need to be solvated and have ions added +# the water and ion FF parameters have already been added +# * the default parameters in the gromacs .top file are set +# for SepTop (gen-pairs: no, fudgeLJ: 0.5) + +import parmed_wrapper as pmdw +import io_wrapper as iow +import openff_wrapper as offw +import tempfile +import time +from pathlib import Path +import parmed +import os +from rdkit import Chem +from rdkit.Chem import AllChem + +def main(): + start_time = time.time() + + ################### + ## COMPLEX SETUP ## + ################### + + # print("\nComplex Setup\n" + "="*13) + # print("Step 1: Loading parameterized Parmed Structure for Complex + Solvent + Ions") + # pmd_receptor_struct = parmed.load_file(complex_top, xyz=complex_gro) + + # print("Step 2: Creating a ligand .mol2 file using Complex LIG positions") + # complex_lig_struct = pmd_receptor_struct[pmdw.create_mask_str([complex_ligcode])] + # with tempfile.NamedTemporaryFile(suffix=".mol2") as complex_mol2: + # complex_lig_struct.save(complex_mol2.name, overwrite=True) + # pmdw.edit_mol2_positions(ligand_mol2, complex_mol2.name, ligand_mol2_complex) + + # print("Step 3: Parameterizing Ligand with OpenFF") + # openff_ff = offw.setup_ff(ligand_ff) + # lig_mol = offw.create_molecule(ligand_mol2_complex, complex_ligcode) + # lig_positions = lig_mol.conformers[0] + # lig_topology = lig_mol.to_topology() + # lig_system = openff_ff.create_openmm_system(lig_topology) + + # print("Step 4: Creating Parmed Structure for Ligand") + # pmd_lig_struct = pmdw.create_pmd_ligand(lig_topology, lig_system, lig_positions) + + # print("Step 5: Creating Parmed Structure for Solvated Complex: Protein + Ligand + Solvent + Ions") + # exclude_resids = [complex_ligcode, 'Na+', 'Cl-', 'HOH'] + # unq_lig_struct = pmdw.unique_atom_types(pmd_lig_struct, lig_mol.name) + # unq_lig_struct = pmdw.fix_gen_pairs(unq_lig_struct) + # unq_lig_struct.save("/Users/megosato/Desktop/test.top", overwrite=True) + + # pmd_receptor_struct.save("/Users/megosato/Desktop/test2.top", overwrite=True) + + # mask = pmdw.create_mask_from_exclusion(pmd_receptor_struct, exclude_resids) + # pmd_complex_struct = pmd_receptor_struct[mask] \ + # + unq_lig_struct \ + # + pmd_receptor_struct[':Na+:Cl-:HOH'] + + # # For some reason... the parmed complex needs to be saved out before running + # # unique_atom_types() in order to avoid the scaling 1-4 error + # tmp_top = tempfile.NamedTemporaryFile(suffix='.top', delete=False) + # tmp_gro = tempfile.NamedTemporaryFile(suffix='.gro', delete=False) + # pmd_complex_struct.save(tmp_top.name, overwrite=True) + # pmd_complex_struct.save(tmp_gro.name, overwrite=True) + # pmd_complex_struct = parmed.load_file(tmp_top.name, xyz=tmp_gro.name) + # os.unlink(tmp_gro.name) + # os.unlink(tmp_top.name) + + # print("Step 6: Ensuring All Atomtypes are Unique") + # unq_complex_struct = pmdw.unique_atom_types(pmd_complex_struct, lig_mol.name) + # final_complex_struct = pmdw.fix_gen_pairs(unq_complex_struct) + + # print("Step 7: Saving out Complex .gro and .top and .pdb") + # final_complex_struct.save(complex_gro_out, overwrite=True) + # final_complex_struct.save(complex_top_out, overwrite=True) + # final_complex_struct.save(complex_pdb_out, overwrite=True) + + # # Add a sanity check that confirms gro files are the same before and after addition + # # of differently parameterized ligand + # print("Step 8: Sanity check:") + # print(" .gro: modified file should columns be a subset of the original (subset or !subset)") + # print(" .top: modified file should be different from original") + # print(f" filetype original modified difference") + # print(f" ======== ======== ======== ==========") + # print(f" .gro {iow.count_lines(complex_gro):>8} {iow.count_lines(complex_gro_out):>8} {'subset' if iow.is_a_subset(complex_gro_out, complex_gro) else '!subset':>10}") + # print(f" .top {iow.count_lines(complex_top):>8} {iow.count_lines(complex_top_out):>8} {iow.diff(complex_top, complex_top_out):>10}") + + + + ################### + ## SOLVENT SETUP ## + ################### + print("\n\nSolvent Setup\n" + "="*13) + + print("Step 1: Loading parameterized Parmed Structure for Ligand + Solvent + Ions") + pmd_solvent_struct = parmed.load_file(solvent_top, xyz=solvent_gro) + + + + print("Step 2: Creating a ligand .mol2 file using Solvent UNL positions") + + rdmol = None + solvent_lig_struct = pmd_solvent_struct[pmdw.create_mask_str([solvent_ligcode])] + with tempfile.NamedTemporaryFile(suffix=".pdb") as solvent_pdb: + solvent_lig_struct.save(solvent_pdb.name, overwrite=True) + #pmdw.edit_mol2_positions(ligand_mol2, solvent_mol2.name, ligand_mol2_solvent) + + mol2 = Chem.MolFromMol2File(ligand_mol2) + mol2_smiles = Chem.MolToSmiles(mol2) + template = Chem.MolFromSmiles(mol2_smiles) + docked_pose = AllChem.MolFromPDBFile(solvent_pdb.name) + + #Assign the bond order to force correct valence + rdmol = AllChem.AssignBondOrdersFromTemplate(template, docked_pose) + + print("Step 3: Parameterizing Ligand with OpenFF") + openff_ff = offw.setup_ff(ligand_ff) + lig_mol = offw.create_molecule(rdmol, solvent_ligcode) + lig_positions = lig_mol.conformers[0] + lig_topology = lig_mol.to_topology() + lig_system = openff_ff.create_openmm_system(lig_topology) + + print("Step 4: Creating Parmed Structure for Ligand") + pmd_lig_struct = pmdw.create_pmd_ligand(lig_topology, lig_system, lig_positions) + #pmd_lig_struct.save("/Users/megosato/Desktop/lig_after_ff.top") + + print("Step 5: Creating Parmed Structure for Solvent: Ligand + Solvent + Ions") + + pmd_solvent_struct = pmd_solvent_struct[':Cl-:Na+'] \ + + pmd_lig_struct \ + + pmd_solvent_struct[':HOH'] + + unq_solvent_struct = pmdw.unique_atom_types(pmd_solvent_struct, lig_mol.name) + #unq_solvent_struct.save("/Users/megosato/Desktop/solvent_after_combo.top") + + print("Step 6: Ensuring Ligand Atomtypes are Unique") + #unq_solvent_struct = pmdw.unique_atom_types(pmd_solvent_struct, lig_mol.name) + final_solvent_struct = pmdw.fix_gen_pairs(unq_solvent_struct) + + print("Step 7: Saving out Solvent .gro and .top") + final_solvent_struct.save(solvent_gro_out, overwrite=True) + final_solvent_struct.save(solvent_top_out, overwrite=True) + + + # Add a sanity check that confirms gro files are the same before and after addition + # of differently parameterized ligand + print("Step 9: Sanity check:") + print(" .gro: modified file columns should be a subset of the original (subset or !subset)") + print(" .top: modified file should be different from original") + print(f" filetype original modified difference") + print(f" ======== ======== ======== ==========") + print(f" .gro {iow.count_lines(solvent_gro):>8} {iow.count_lines(solvent_gro_out):>8} {'subset' if iow.is_a_subset(solvent_gro_out, solvent_gro) else '!subset':>10}") + print(f" .top {iow.count_lines(solvent_top):>8} {iow.count_lines(solvent_top_out):>8} {iow.diff(solvent_top, solvent_top_out):>10}") + + + # end_time = time.time() + # print(f"Total Time Elapsed: {(end_time - start_time)/60:.2} min") + +if __name__ == "__main__": + + desktop_path = Path("/Users/megosato/Desktop") + si_path = desktop_path / "SI/BACE1/input" + output_path = desktop_path / "lig11_bace_prep" + + ligand_ff = desktop_path / "bace_prep/sage-2.1.0rc.offxml" + + complex_ligcode = "LIG" + solvent_ligcode = "UNL" + + for ligfam in ["amide_series", "spirocycles", "biphenyl"]: + ligfam_dir = si_path / ligfam + mol2_dir = ligfam_dir / "mol2" + lig_names = [] + mol2_files = Path(mol2_dir).glob('*') + for f in mol2_files: + lig_names.append(str(f.stem)) + + fam_output_dir = output_path / ligfam + fam_output_dir.mkdir(parents=True, exist_ok=True) + + for lig in lig_names: + + print(ligfam, lig) + + if lig not in ["lig_41", "lig_67"]: + continue + + lig_si_dir = ligfam_dir / lig + complex_gro = str(lig_si_dir / "complex.gro") + complex_top = str(lig_si_dir / "complex.top") + solvent_gro = str(lig_si_dir / "solvent.gro") + solvent_top = str(lig_si_dir / "solvent.top") + ligand_mol2 = str(mol2_dir / f"{lig}.mol2") + + if ligfam == "biphenyl": + lig = "bJ_" + lig.split("_")[-1] + + lig_output_dir = fam_output_dir / lig + lig_output_dir.mkdir(parents=True, exist_ok=True) + + ligand_mol2_complex = str(lig_output_dir / f"{lig}_complex.mol2") + ligand_mol2_solvent = str(lig_output_dir / f"{lig}_solvent.mol2") + complex_gro_out = str(lig_output_dir / "complex.gro") + complex_top_out = str(lig_output_dir / "complex.top") + complex_pdb_out = str(lig_output_dir / "complex.pdb") + solvent_gro_out = str(lig_output_dir / "solvent.gro") + solvent_top_out = str(lig_output_dir / "solvent.top") + + main() \ No newline at end of file diff --git a/example/6od6_spruce_chainA.pdb b/example/6od6_spruce_chainA.pdb new file mode 100644 index 0000000..aebaef0 --- /dev/null +++ b/example/6od6_spruce_chainA.pdb @@ -0,0 +1,6051 @@ +COMPND 6OD6(A)altA +ATOM 2 C ACE A -6 -25.006 -74.654 28.933 0.00 99.99 C +ATOM 3 O ACE A -6 -26.174 -74.741 29.237 0.00 99.99 O +ATOM 1 CH3 ACE A -6 -24.203 -75.902 28.655 0.00 99.99 C +ATOM 3071 HH31 ACE A -6 -24.845 -76.787 28.778 0.00 20.00 H +ATOM 3072 HH32 ACE A -6 -23.819 -75.869 27.625 0.00 20.00 H +ATOM 3073 HH33 ACE A -6 -23.360 -75.961 29.359 0.00 20.00 H +ATOM 4 N THR A -5 -24.429 -73.459 28.843 1.00 83.06 N +ATOM 5 CA THR A -5 -25.094 -72.181 29.086 1.00 83.80 C +ATOM 6 C THR A -5 -24.875 -71.228 27.913 1.00 84.73 C +ATOM 7 O THR A -5 -25.648 -70.293 27.711 1.00 85.36 O +ATOM 8 CB THR A -5 -24.597 -71.525 30.391 1.00 83.62 C +ATOM 9 OG1 THR A -5 -23.171 -71.382 30.346 0.00 84.45 O +ATOM 10 CG2 THR A -5 -24.977 -72.388 31.590 0.00 83.91 C +ATOM 3074 H THR A -5 -23.462 -73.433 28.589 1.00 20.00 H +ATOM 3075 HA THR A -5 -26.175 -72.355 29.186 1.00 20.00 H +ATOM 3076 HB THR A -5 -25.074 -70.539 30.495 1.00 20.00 H +ATOM 3077 HG1 THR A -5 -22.935 -70.488 30.566 0.00 20.00 H +ATOM 3078 HG21 THR A -5 -24.618 -71.911 32.514 0.00 20.00 H +ATOM 3079 HG22 THR A -5 -26.071 -72.494 31.633 0.00 20.00 H +ATOM 3080 HG23 THR A -5 -24.516 -73.382 31.487 0.00 20.00 H +ATOM 11 N THR A -4 -23.817 -71.467 27.141 1.00 84.55 N +ATOM 12 CA THR A -4 -23.558 -70.739 25.906 1.00 83.51 C +ATOM 13 C THR A -4 -23.330 -71.747 24.787 1.00 79.98 C +ATOM 14 O THR A -4 -23.306 -72.961 25.007 1.00 79.46 O +ATOM 15 CB THR A -4 -22.353 -69.798 26.043 1.00 82.46 C +ATOM 16 OG1 THR A -4 -21.157 -70.573 26.197 1.00 81.80 O +ATOM 17 CG2 THR A -4 -22.515 -68.880 27.249 1.00 81.31 C +ATOM 3081 H THR A -4 -23.172 -72.178 27.421 1.00 20.00 H +ATOM 3082 HA THR A -4 -24.440 -70.133 25.652 1.00 20.00 H +ATOM 3083 HB THR A -4 -22.286 -69.180 25.135 1.00 20.00 H +ATOM 3084 HG1 THR A -4 -21.385 -71.467 26.422 1.00 20.00 H +ATOM 3085 HG21 THR A -4 -21.641 -68.217 27.326 1.00 20.00 H +ATOM 3086 HG22 THR A -4 -23.425 -68.274 27.129 1.00 20.00 H +ATOM 3087 HG23 THR A -4 -22.596 -69.487 28.163 1.00 20.00 H +ATOM 18 N GLY A -3 -23.166 -71.240 23.572 1.00 76.78 N +ATOM 19 CA GLY A -3 -22.945 -72.134 22.447 1.00 70.94 C +ATOM 20 C GLY A -3 -22.972 -71.402 21.124 1.00 65.00 C +ATOM 21 O GLY A -3 -22.606 -70.224 21.036 1.00 61.21 O +ATOM 3088 H GLY A -3 -23.194 -70.250 23.431 1.00 20.00 H +ATOM 3089 HA2 GLY A -3 -21.964 -72.617 22.565 1.00 20.00 H +ATOM 3090 HA3 GLY A -3 -23.733 -72.901 22.444 1.00 20.00 H +ATOM 22 N SER A -2 -23.406 -72.124 20.093 1.00 63.67 N +ATOM 23 CA SER A -2 -23.430 -71.623 18.726 1.00 60.31 C +ATOM 24 C SER A -2 -24.873 -71.472 18.272 1.00 58.61 C +ATOM 25 O SER A -2 -25.628 -72.450 18.257 1.00 59.22 O +ATOM 26 CB SER A -2 -22.675 -72.560 17.785 1.00 60.87 C +ATOM 27 OG SER A -2 -22.613 -72.012 16.484 1.00 54.75 O +ATOM 3091 H SER A -2 -23.731 -73.054 20.265 1.00 20.00 H +ATOM 3092 HA SER A -2 -22.948 -70.635 18.692 1.00 20.00 H +ATOM 3093 HB2 SER A -2 -21.653 -72.707 18.164 1.00 20.00 H +ATOM 3094 HB3 SER A -2 -23.195 -73.529 17.745 1.00 20.00 H +ATOM 3095 HG SER A -2 -23.490 -71.953 16.123 1.00 20.00 H +ATOM 28 N PHE A -1 -25.250 -70.252 17.902 1.00 57.91 N +ATOM 29 CA PHE A -1 -26.577 -69.994 17.361 1.00 59.48 C +ATOM 30 C PHE A -1 -26.422 -69.411 15.968 1.00 59.75 C +ATOM 31 O PHE A -1 -26.699 -68.232 15.732 1.00 59.77 O +ATOM 32 CB PHE A -1 -27.363 -69.067 18.288 1.00 60.22 C +ATOM 33 CG PHE A -1 -27.640 -69.667 19.635 1.00 60.18 C +ATOM 34 CD1 PHE A -1 -26.680 -69.636 20.636 1.00 58.55 C +ATOM 35 CD2 PHE A -1 -28.856 -70.277 19.897 1.00 59.33 C +ATOM 36 CE1 PHE A -1 -26.933 -70.198 21.876 1.00 59.65 C +ATOM 37 CE2 PHE A -1 -29.113 -70.836 21.135 1.00 60.85 C +ATOM 38 CZ PHE A -1 -28.150 -70.797 22.123 1.00 59.87 C +ATOM 3096 H PHE A -1 -24.606 -69.493 17.998 1.00 20.00 H +ATOM 3097 HA PHE A -1 -27.125 -70.944 17.280 1.00 20.00 H +ATOM 3098 HB2 PHE A -1 -26.784 -68.143 18.430 1.00 20.00 H +ATOM 3099 HB3 PHE A -1 -28.324 -68.827 17.809 1.00 20.00 H +ATOM 3100 HD1 PHE A -1 -25.725 -69.169 20.446 1.00 20.00 H +ATOM 3101 HD2 PHE A -1 -29.611 -70.316 19.126 1.00 20.00 H +ATOM 3102 HE1 PHE A -1 -26.178 -70.167 22.648 1.00 20.00 H +ATOM 3103 HE2 PHE A -1 -30.067 -71.303 21.329 1.00 20.00 H +ATOM 3104 HZ PHE A -1 -28.350 -71.236 23.090 1.00 20.00 H +ATOM 39 N VAL A 0 -25.995 -70.265 15.038 1.00 57.00 N +ATOM 40 CA VAL A 0 -25.383 -69.808 13.798 1.00 57.40 C +ATOM 41 C VAL A 0 -26.389 -69.142 12.869 1.00 53.75 C +ATOM 42 O VAL A 0 -26.014 -68.281 12.065 1.00 58.61 O +ATOM 43 CB VAL A 0 -24.663 -70.995 13.123 1.00 60.49 C +ATOM 44 CG1 VAL A 0 -25.667 -71.911 12.419 1.00 58.61 C +ATOM 45 CG2 VAL A 0 -23.588 -70.509 12.172 1.00 65.29 C +ATOM 3105 H VAL A 0 -26.098 -71.247 15.196 1.00 20.00 H +ATOM 3106 HA VAL A 0 -24.616 -69.060 14.046 1.00 20.00 H +ATOM 3107 HB VAL A 0 -24.174 -71.581 13.915 1.00 20.00 H +ATOM 3108 HG11 VAL A 0 -25.132 -72.748 11.946 1.00 20.00 H +ATOM 3109 HG12 VAL A 0 -26.384 -72.303 13.155 1.00 20.00 H +ATOM 3110 HG13 VAL A 0 -26.207 -71.340 11.649 1.00 20.00 H +ATOM 3111 HG21 VAL A 0 -23.092 -71.373 11.706 1.00 20.00 H +ATOM 3112 HG22 VAL A 0 -24.045 -69.883 11.391 1.00 20.00 H +ATOM 3113 HG23 VAL A 0 -22.847 -69.917 12.729 1.00 20.00 H +ATOM 46 N GLU A 1 -27.669 -69.509 12.958 1.00 46.87 N +ATOM 47 CA GLU A 1 -28.667 -68.879 12.097 1.00 46.68 C +ATOM 48 C GLU A 1 -29.004 -67.461 12.522 1.00 46.62 C +ATOM 49 O GLU A 1 -29.515 -66.688 11.704 1.00 50.85 O +ATOM 50 CB GLU A 1 -29.962 -69.690 12.059 1.00 46.55 C +ATOM 51 CG GLU A 1 -29.991 -70.723 10.972 1.00 51.02 C +ATOM 52 CD GLU A 1 -29.171 -71.926 11.343 1.00 53.26 C +ATOM 53 OE1 GLU A 1 -28.378 -72.407 10.507 1.00 50.59 O +ATOM 54 OE2 GLU A 1 -29.324 -72.379 12.493 1.00 51.82 O +ATOM 3114 H GLU A 1 -27.944 -70.213 13.612 1.00 20.00 H +ATOM 3115 HA GLU A 1 -28.269 -68.837 11.073 1.00 20.00 H +ATOM 3116 HB2 GLU A 1 -30.082 -70.200 13.026 1.00 20.00 H +ATOM 3117 HB3 GLU A 1 -30.802 -68.997 11.903 1.00 20.00 H +ATOM 3118 HG2 GLU A 1 -31.032 -71.037 10.803 1.00 20.00 H +ATOM 3119 HG3 GLU A 1 -29.586 -70.284 10.049 1.00 20.00 H +ATOM 55 N MET A 2 -28.750 -67.105 13.776 1.00 40.27 N +ATOM 56 CA MET A 2 -29.115 -65.786 14.264 1.00 36.21 C +ATOM 57 C MET A 2 -27.947 -64.818 14.282 1.00 39.12 C +ATOM 58 O MET A 2 -28.156 -63.620 14.493 1.00 39.42 O +ATOM 59 CB MET A 2 -29.738 -65.909 15.658 1.00 40.69 C +ATOM 60 CG MET A 2 -31.090 -66.608 15.624 1.00 41.21 C +ATOM 61 SD MET A 2 -31.937 -66.770 17.202 1.00 44.04 S +ATOM 62 CE MET A 2 -31.293 -68.329 17.799 1.00 48.68 C +ATOM 3120 H MET A 2 -28.302 -67.753 14.392 1.00 20.00 H +ATOM 3121 HA MET A 2 -29.883 -65.369 13.596 1.00 20.00 H +ATOM 3122 HB2 MET A 2 -29.057 -66.486 16.301 1.00 20.00 H +ATOM 3123 HB3 MET A 2 -29.871 -64.901 16.077 1.00 20.00 H +ATOM 3124 HG2 MET A 2 -31.745 -66.039 14.948 1.00 20.00 H +ATOM 3125 HG3 MET A 2 -30.935 -67.619 15.220 1.00 20.00 H +ATOM 3126 HE1 MET A 2 -32.093 -68.886 18.309 1.00 20.00 H +ATOM 3127 HE2 MET A 2 -30.919 -68.920 16.950 1.00 20.00 H +ATOM 3128 HE3 MET A 2 -30.471 -68.140 18.505 1.00 20.00 H +ATOM 63 N VAL A 3 -26.731 -65.314 14.063 1.00 40.35 N +ATOM 64 CA VAL A 3 -25.581 -64.439 13.892 1.00 39.02 C +ATOM 65 C VAL A 3 -25.802 -63.545 12.682 1.00 40.33 C +ATOM 66 O VAL A 3 -26.155 -64.017 11.593 1.00 44.12 O +ATOM 67 CB VAL A 3 -24.295 -65.269 13.753 1.00 42.69 C +ATOM 68 CG1 VAL A 3 -23.200 -64.454 13.077 1.00 46.48 C +ATOM 69 CG2 VAL A 3 -23.835 -65.764 15.122 1.00 43.17 C +ATOM 3129 H VAL A 3 -26.606 -66.305 14.015 1.00 20.00 H +ATOM 3130 HA VAL A 3 -25.480 -63.799 14.781 1.00 20.00 H +ATOM 3131 HB VAL A 3 -24.516 -66.144 13.124 1.00 20.00 H +ATOM 3132 HG11 VAL A 3 -22.290 -65.065 12.987 1.00 20.00 H +ATOM 3133 HG12 VAL A 3 -23.536 -64.148 12.075 1.00 20.00 H +ATOM 3134 HG13 VAL A 3 -22.983 -63.560 13.680 1.00 20.00 H +ATOM 3135 HG21 VAL A 3 -22.915 -66.356 15.008 1.00 20.00 H +ATOM 3136 HG22 VAL A 3 -23.638 -64.902 15.776 1.00 20.00 H +ATOM 3137 HG23 VAL A 3 -24.621 -66.391 15.568 1.00 20.00 H +ATOM 70 N ASP A 4 -25.629 -62.235 12.886 1.00 40.78 N +ATOM 71 CA ASP A 4 -25.671 -61.233 11.822 1.00 47.34 C +ATOM 72 C ASP A 4 -27.075 -61.053 11.245 1.00 49.19 C +ATOM 73 O ASP A 4 -27.229 -60.766 10.058 1.00 50.30 O +ATOM 74 CB ASP A 4 -24.666 -61.565 10.710 1.00 49.64 C +ATOM 75 CG ASP A 4 -24.356 -60.372 9.835 1.00 53.90 C +ATOM 76 OD1 ASP A 4 -24.051 -59.305 10.401 1.00 56.94 O +ATOM 77 OD2 ASP A 4 -24.426 -60.493 8.594 1.00 58.91 O +ATOM 3138 H ASP A 4 -25.461 -61.922 13.821 1.00 20.00 H +ATOM 3139 HA ASP A 4 -25.370 -60.267 12.253 1.00 20.00 H +ATOM 3140 HB2 ASP A 4 -23.732 -61.916 11.172 1.00 20.00 H +ATOM 3141 HB3 ASP A 4 -25.087 -62.364 10.081 1.00 20.00 H +ATOM 78 N ASN A 5 -28.112 -61.194 12.072 1.00 50.26 N +ATOM 79 CA ASN A 5 -29.479 -61.028 11.590 1.00 48.50 C +ATOM 80 C ASN A 5 -30.011 -59.606 11.736 1.00 45.51 C +ATOM 81 O ASN A 5 -31.161 -59.355 11.367 1.00 40.30 O +ATOM 82 CB ASN A 5 -30.431 -62.011 12.298 1.00 39.89 C +ATOM 83 CG ASN A 5 -30.514 -61.789 13.801 1.00 41.70 C +ATOM 84 OD1 ASN A 5 -29.875 -60.893 14.348 1.00 47.34 O +ATOM 85 ND2 ASN A 5 -31.316 -62.609 14.474 1.00 33.76 N +ATOM 3142 H ASN A 5 -27.951 -61.416 13.034 1.00 20.00 H +ATOM 3143 HA ASN A 5 -29.496 -61.275 10.518 1.00 20.00 H +ATOM 3144 HB2 ASN A 5 -31.438 -61.891 11.871 1.00 20.00 H +ATOM 3145 HB3 ASN A 5 -30.075 -63.035 12.115 1.00 20.00 H +ATOM 3146 HD21 ASN A 5 -31.417 -62.509 15.464 1.00 20.00 H +ATOM 3147 HD22 ASN A 5 -31.818 -63.326 13.990 1.00 20.00 H +ATOM 86 N LEU A 6 -29.222 -58.669 12.250 1.00 35.87 N +ATOM 87 CA LEU A 6 -29.687 -57.298 12.414 1.00 39.39 C +ATOM 88 C LEU A 6 -29.063 -56.380 11.369 1.00 47.96 C +ATOM 89 O LEU A 6 -27.891 -56.517 11.013 1.00 51.47 O +ATOM 90 CB LEU A 6 -29.375 -56.758 13.814 1.00 39.00 C +ATOM 91 CG LEU A 6 -29.989 -57.456 15.023 1.00 40.52 C +ATOM 92 CD1 LEU A 6 -29.711 -56.665 16.297 1.00 36.04 C +ATOM 93 CD2 LEU A 6 -31.482 -57.690 14.857 1.00 42.24 C +ATOM 3148 H LEU A 6 -28.292 -58.909 12.529 1.00 20.00 H +ATOM 3149 HA LEU A 6 -30.778 -57.274 12.278 1.00 20.00 H +ATOM 3150 HB2 LEU A 6 -28.283 -56.795 13.939 1.00 20.00 H +ATOM 3151 HB3 LEU A 6 -29.712 -55.711 13.839 1.00 20.00 H +ATOM 3152 HG LEU A 6 -29.504 -58.438 15.125 1.00 20.00 H +ATOM 3153 HD11 LEU A 6 -30.161 -57.183 17.157 1.00 20.00 H +ATOM 3154 HD12 LEU A 6 -28.625 -56.582 16.447 1.00 20.00 H +ATOM 3155 HD13 LEU A 6 -30.147 -55.659 16.206 1.00 20.00 H +ATOM 3156 HD21 LEU A 6 -31.876 -58.194 15.752 1.00 20.00 H +ATOM 3157 HD22 LEU A 6 -31.992 -56.724 14.726 1.00 20.00 H +ATOM 3158 HD23 LEU A 6 -31.658 -58.321 13.973 1.00 20.00 H +ATOM 94 N ARG A 7 -29.864 -55.433 10.882 1.00 44.44 N +ATOM 95 CA ARG A 7 -29.381 -54.404 9.970 1.00 46.12 C +ATOM 96 C ARG A 7 -29.895 -53.051 10.430 1.00 45.74 C +ATOM 97 O ARG A 7 -30.754 -52.956 11.309 1.00 51.83 O +ATOM 98 CB ARG A 7 -29.818 -54.672 8.522 1.00 49.94 C +ATOM 99 CG ARG A 7 -29.081 -55.816 7.847 1.00 48.18 C +ATOM 100 CD ARG A 7 -27.655 -55.418 7.506 1.00 56.99 C +ATOM 101 NE ARG A 7 -26.883 -56.546 6.989 1.00 64.39 N +ATOM 102 CZ ARG A 7 -26.286 -57.457 7.754 1.00 62.67 C +ATOM 103 NH1 ARG A 7 -25.601 -58.450 7.201 1.00 60.26 N +ATOM 104 NH2 ARG A 7 -26.373 -57.379 9.076 1.00 56.97 N +ATOM 3159 H ARG A 7 -30.827 -55.428 11.151 1.00 20.00 H +ATOM 3160 HA ARG A 7 -28.281 -54.384 9.998 1.00 20.00 H +ATOM 3161 HB2 ARG A 7 -30.892 -54.909 8.525 1.00 20.00 H +ATOM 3162 HB3 ARG A 7 -29.645 -53.758 7.936 1.00 20.00 H +ATOM 3163 HG2 ARG A 7 -29.061 -56.681 8.526 1.00 20.00 H +ATOM 3164 HG3 ARG A 7 -29.610 -56.088 6.922 1.00 20.00 H +ATOM 3165 HD2 ARG A 7 -27.680 -54.625 6.744 1.00 20.00 H +ATOM 3166 HD3 ARG A 7 -27.165 -55.038 8.415 1.00 20.00 H +ATOM 3167 HE ARG A 7 -26.798 -56.639 5.997 1.00 20.00 H +ATOM 3168 HH11 ARG A 7 -25.155 -59.133 7.780 1.00 20.00 H +ATOM 3169 HH12 ARG A 7 -25.531 -58.515 6.206 1.00 20.00 H +ATOM 3170 HH21 ARG A 7 -25.924 -58.066 9.648 1.00 20.00 H +ATOM 3171 HH22 ARG A 7 -26.887 -56.634 9.500 1.00 20.00 H +ATOM 105 N GLY A 8 -29.363 -51.995 9.826 1.00 48.16 N +ATOM 106 CA GLY A 8 -29.873 -50.666 10.090 1.00 49.22 C +ATOM 107 C GLY A 8 -29.128 -49.621 9.296 1.00 54.13 C +ATOM 108 O GLY A 8 -28.031 -49.863 8.785 1.00 60.54 O +ATOM 3172 H GLY A 8 -28.605 -52.118 9.185 1.00 20.00 H +ATOM 3173 HA2 GLY A 8 -30.938 -50.631 9.817 1.00 20.00 H +ATOM 3174 HA3 GLY A 8 -29.762 -50.447 11.162 1.00 20.00 H +ATOM 109 N LYS A 9 -29.757 -48.454 9.189 1.00 51.26 N +ATOM 110 CA LYS A 9 -29.100 -47.266 8.674 1.00 55.97 C +ATOM 111 C LYS A 9 -28.494 -46.504 9.843 1.00 58.25 C +ATOM 112 O LYS A 9 -29.074 -46.456 10.933 1.00 61.53 O +ATOM 113 CB LYS A 9 -30.087 -46.377 7.919 1.00 61.77 C +ATOM 114 CG LYS A 9 -30.929 -47.118 6.897 1.00 63.82 C +ATOM 115 CD LYS A 9 -30.115 -47.509 5.675 1.00 66.99 C +ATOM 116 CE LYS A 9 -30.983 -48.224 4.645 1.00 66.46 C +ATOM 117 NZ LYS A 9 -31.496 -49.528 5.154 0.00 63.64 N +ATOM 3175 H LYS A 9 -30.714 -48.393 9.473 1.00 20.00 H +ATOM 3176 HA LYS A 9 -28.293 -47.558 7.986 1.00 20.00 H +ATOM 3177 HB2 LYS A 9 -30.763 -45.911 8.651 1.00 20.00 H +ATOM 3178 HB3 LYS A 9 -29.517 -45.595 7.396 1.00 20.00 H +ATOM 3179 HG2 LYS A 9 -31.334 -48.029 7.362 1.00 20.00 H +ATOM 3180 HG3 LYS A 9 -31.758 -46.468 6.580 1.00 20.00 H +ATOM 3181 HD2 LYS A 9 -29.691 -46.602 5.220 1.00 20.00 H +ATOM 3182 HD3 LYS A 9 -29.300 -48.179 5.985 1.00 20.00 H +ATOM 3183 HE2 LYS A 9 -31.838 -47.580 4.393 1.00 20.00 H +ATOM 3184 HE3 LYS A 9 -30.383 -48.407 3.741 1.00 20.00 H +ATOM 3185 HZ1 LYS A 9 -31.955 -50.018 4.413 0.00 20.00 H +ATOM 3186 HZ2 LYS A 9 -30.732 -50.077 5.494 0.00 20.00 H +ATOM 3187 HZ3 LYS A 9 -32.145 -49.364 5.897 0.00 20.00 H +ATOM 118 N SER A 10 -27.315 -45.926 9.615 1.00 61.00 N +ATOM 119 CA SER A 10 -26.605 -45.217 10.672 1.00 62.58 C +ATOM 120 C SER A 10 -27.482 -44.140 11.297 1.00 62.43 C +ATOM 121 O SER A 10 -27.815 -43.143 10.648 1.00 66.54 O +ATOM 122 CB SER A 10 -25.315 -44.601 10.131 1.00 62.08 C +ATOM 123 OG SER A 10 -24.566 -43.992 11.169 0.00 58.48 O +ATOM 3188 H SER A 10 -26.910 -45.980 8.702 1.00 20.00 H +ATOM 3189 HA SER A 10 -26.333 -45.934 11.460 1.00 20.00 H +ATOM 3190 HB2 SER A 10 -24.707 -45.391 9.665 1.00 20.00 H +ATOM 3191 HB3 SER A 10 -25.568 -43.841 9.377 1.00 20.00 H +ATOM 3192 HG SER A 10 -24.726 -43.056 11.168 0.00 20.00 H +ATOM 124 N GLY A 11 -27.886 -44.355 12.546 1.00 60.61 N +ATOM 125 CA GLY A 11 -28.618 -43.359 13.301 1.00 58.32 C +ATOM 126 C GLY A 11 -30.128 -43.475 13.269 1.00 58.45 C +ATOM 127 O GLY A 11 -30.810 -42.558 13.743 1.00 60.87 O +ATOM 3193 H GLY A 11 -27.678 -45.233 12.978 1.00 20.00 H +ATOM 3194 HA2 GLY A 11 -28.298 -43.431 14.351 1.00 20.00 H +ATOM 3195 HA3 GLY A 11 -28.348 -42.370 12.902 1.00 20.00 H +ATOM 128 N GLN A 12 -30.681 -44.571 12.744 1.00 58.88 N +ATOM 129 CA GLN A 12 -32.121 -44.676 12.565 1.00 55.22 C +ATOM 130 C GLN A 12 -32.744 -45.940 13.141 1.00 57.32 C +ATOM 131 O GLN A 12 -33.975 -46.042 13.152 1.00 64.11 O +ATOM 132 CB GLN A 12 -32.475 -44.562 11.074 1.00 58.43 C +ATOM 133 CG GLN A 12 -32.361 -43.131 10.545 1.00 65.11 C +ATOM 134 CD GLN A 12 -32.628 -43.022 9.061 1.00 75.53 C +ATOM 135 OE1 GLN A 12 -32.649 -44.024 8.350 1.00 80.19 O +ATOM 136 NE2 GLN A 12 -32.837 -41.798 8.582 1.00 76.70 N +ATOM 3196 H GLN A 12 -30.095 -45.333 12.469 1.00 20.00 H +ATOM 3197 HA GLN A 12 -32.590 -43.821 13.074 1.00 20.00 H +ATOM 3198 HB2 GLN A 12 -31.791 -45.204 10.500 1.00 20.00 H +ATOM 3199 HB3 GLN A 12 -33.509 -44.908 10.931 1.00 20.00 H +ATOM 3200 HG2 GLN A 12 -33.089 -42.502 11.078 1.00 20.00 H +ATOM 3201 HG3 GLN A 12 -31.343 -42.764 10.745 1.00 20.00 H +ATOM 3202 HE21 GLN A 12 -33.020 -41.667 7.608 1.00 20.00 H +ATOM 3203 HE22 GLN A 12 -32.811 -41.009 9.196 1.00 20.00 H +ATOM 137 N GLY A 13 -31.952 -46.889 13.632 1.00 45.93 N +ATOM 138 CA GLY A 13 -32.508 -48.035 14.324 1.00 42.54 C +ATOM 139 C GLY A 13 -32.056 -49.391 13.821 1.00 44.75 C +ATOM 140 O GLY A 13 -31.856 -49.584 12.619 1.00 45.90 O +ATOM 3204 H GLY A 13 -30.961 -46.811 13.523 1.00 20.00 H +ATOM 3205 HA2 GLY A 13 -32.228 -47.958 15.385 1.00 20.00 H +ATOM 3206 HA3 GLY A 13 -33.603 -47.988 14.230 1.00 20.00 H +ATOM 141 N TYR A 14 -31.887 -50.339 14.742 1.00 41.58 N +ATOM 142 CA TYR A 14 -31.529 -51.710 14.404 1.00 41.93 C +ATOM 143 C TYR A 14 -32.797 -52.537 14.239 1.00 39.95 C +ATOM 144 O TYR A 14 -33.649 -52.558 15.130 1.00 43.63 O +ATOM 145 CB TYR A 14 -30.648 -52.326 15.491 1.00 42.83 C +ATOM 146 CG TYR A 14 -29.245 -51.758 15.588 1.00 45.11 C +ATOM 147 CD1 TYR A 14 -28.971 -50.664 16.398 1.00 44.78 C +ATOM 148 CD2 TYR A 14 -28.189 -52.335 14.890 1.00 47.46 C +ATOM 149 CE1 TYR A 14 -27.691 -50.153 16.500 1.00 46.09 C +ATOM 150 CE2 TYR A 14 -26.902 -51.826 14.984 1.00 46.25 C +ATOM 151 CZ TYR A 14 -26.661 -50.734 15.792 1.00 47.24 C +ATOM 152 OH TYR A 14 -25.390 -50.219 15.897 1.00 49.70 O +ATOM 3207 H TYR A 14 -32.011 -50.099 15.705 1.00 20.00 H +ATOM 3208 HA TYR A 14 -30.974 -51.722 13.454 1.00 20.00 H +ATOM 3209 HB2 TYR A 14 -31.145 -52.171 16.460 1.00 20.00 H +ATOM 3210 HB3 TYR A 14 -30.565 -53.404 15.290 1.00 20.00 H +ATOM 3211 HD1 TYR A 14 -29.772 -50.204 16.958 1.00 20.00 H +ATOM 3212 HD2 TYR A 14 -28.375 -53.195 14.264 1.00 20.00 H +ATOM 3213 HE1 TYR A 14 -27.498 -49.300 17.133 1.00 20.00 H +ATOM 3214 HE2 TYR A 14 -26.095 -52.281 14.429 1.00 20.00 H +ATOM 3215 HH TYR A 14 -25.397 -49.475 16.488 1.00 20.00 H +ATOM 153 N TYR A 15 -32.918 -53.228 13.111 1.00 34.45 N +ATOM 154 CA TYR A 15 -34.131 -53.975 12.814 1.00 43.63 C +ATOM 155 C TYR A 15 -33.830 -55.415 12.428 1.00 47.15 C +ATOM 156 O TYR A 15 -32.769 -55.729 11.880 1.00 47.11 O +ATOM 157 CB TYR A 15 -34.956 -53.301 11.705 1.00 39.16 C +ATOM 158 CG TYR A 15 -34.247 -53.062 10.390 1.00 37.22 C +ATOM 159 CD1 TYR A 15 -34.170 -54.060 9.426 1.00 38.79 C +ATOM 160 CD2 TYR A 15 -33.697 -51.822 10.090 1.00 39.69 C +ATOM 161 CE1 TYR A 15 -33.542 -53.835 8.207 1.00 40.59 C +ATOM 162 CE2 TYR A 15 -33.071 -51.590 8.879 1.00 41.48 C +ATOM 163 CZ TYR A 15 -32.996 -52.596 7.942 1.00 43.59 C +ATOM 164 OH TYR A 15 -32.371 -52.362 6.739 1.00 51.63 O +ATOM 3216 H TYR A 15 -32.163 -53.235 12.455 1.00 20.00 H +ATOM 3217 HA TYR A 15 -34.755 -53.998 13.720 1.00 20.00 H +ATOM 3218 HB2 TYR A 15 -35.829 -53.938 11.503 1.00 20.00 H +ATOM 3219 HB3 TYR A 15 -35.294 -52.326 12.085 1.00 20.00 H +ATOM 3220 HD1 TYR A 15 -34.606 -55.027 9.628 1.00 20.00 H +ATOM 3221 HD2 TYR A 15 -33.759 -51.025 10.816 1.00 20.00 H +ATOM 3222 HE1 TYR A 15 -33.482 -54.624 7.472 1.00 20.00 H +ATOM 3223 HE2 TYR A 15 -32.642 -50.622 8.669 1.00 20.00 H +ATOM 3224 HH TYR A 15 -32.869 -52.767 6.039 1.00 20.00 H +ATOM 165 N VAL A 16 -34.796 -56.279 12.720 1.00 45.50 N +ATOM 166 CA VAL A 16 -34.743 -57.694 12.391 1.00 36.27 C +ATOM 167 C VAL A 16 -35.870 -57.994 11.414 1.00 45.56 C +ATOM 168 O VAL A 16 -36.937 -57.373 11.470 1.00 42.95 O +ATOM 169 CB VAL A 16 -34.857 -58.572 13.655 1.00 41.85 C +ATOM 170 CG1 VAL A 16 -36.231 -58.415 14.301 1.00 42.39 C +ATOM 171 CG2 VAL A 16 -34.572 -60.027 13.329 1.00 43.83 C +ATOM 3225 H VAL A 16 -35.607 -55.936 13.194 1.00 20.00 H +ATOM 3226 HA VAL A 16 -33.785 -57.920 11.900 1.00 20.00 H +ATOM 3227 HB VAL A 16 -34.100 -58.227 14.375 1.00 20.00 H +ATOM 3228 HG11 VAL A 16 -36.289 -59.049 15.198 1.00 20.00 H +ATOM 3229 HG12 VAL A 16 -36.385 -57.363 14.584 1.00 20.00 H +ATOM 3230 HG13 VAL A 16 -37.009 -58.720 13.586 1.00 20.00 H +ATOM 3231 HG21 VAL A 16 -34.659 -60.632 14.243 1.00 20.00 H +ATOM 3232 HG22 VAL A 16 -35.297 -60.384 12.583 1.00 20.00 H +ATOM 3233 HG23 VAL A 16 -33.553 -60.119 12.924 1.00 20.00 H +ATOM 172 N GLU A 17 -35.624 -58.929 10.506 1.00 46.71 N +ATOM 173 CA GLU A 17 -36.665 -59.346 9.582 1.00 47.25 C +ATOM 174 C GLU A 17 -37.617 -60.310 10.275 1.00 44.32 C +ATOM 175 O GLU A 17 -37.184 -61.226 10.981 1.00 37.21 O +ATOM 176 CB GLU A 17 -36.052 -59.992 8.339 1.00 46.81 C +ATOM 177 CG GLU A 17 -37.089 -60.483 7.335 1.00 51.91 C +ATOM 178 CD GLU A 17 -36.475 -60.980 6.040 1.00 59.76 C +ATOM 179 OE1 GLU A 17 -36.038 -60.142 5.220 1.00 58.11 O +ATOM 180 OE2 GLU A 17 -36.422 -62.213 5.845 1.00 60.64 O +ATOM 3234 H GLU A 17 -34.718 -59.349 10.457 1.00 20.00 H +ATOM 3235 HA GLU A 17 -37.239 -58.464 9.263 1.00 20.00 H +ATOM 3236 HB2 GLU A 17 -35.410 -59.250 7.842 1.00 20.00 H +ATOM 3237 HB3 GLU A 17 -35.442 -60.850 8.658 1.00 20.00 H +ATOM 3238 HG2 GLU A 17 -37.656 -61.307 7.792 1.00 20.00 H +ATOM 3239 HG3 GLU A 17 -37.772 -59.653 7.103 1.00 20.00 H +ATOM 181 N MET A 18 -38.915 -60.090 10.086 1.00 42.05 N +ATOM 182 CA MET A 18 -39.944 -60.963 10.628 1.00 38.08 C +ATOM 183 C MET A 18 -41.027 -61.156 9.574 1.00 42.70 C +ATOM 184 O MET A 18 -41.151 -60.371 8.632 1.00 43.61 O +ATOM 185 CB MET A 18 -40.567 -60.396 11.922 1.00 38.77 C +ATOM 186 CG MET A 18 -39.574 -59.931 12.988 1.00 39.81 C +ATOM 187 SD MET A 18 -40.371 -59.212 14.441 1.00 44.70 S +ATOM 188 CE MET A 18 -41.076 -60.663 15.226 1.00 43.49 C +ATOM 3240 H MET A 18 -39.194 -59.293 9.550 1.00 20.00 H +ATOM 3241 HA MET A 18 -39.505 -61.944 10.860 1.00 20.00 H +ATOM 3242 HB2 MET A 18 -41.194 -59.535 11.646 1.00 20.00 H +ATOM 3243 HB3 MET A 18 -41.196 -61.181 12.366 1.00 20.00 H +ATOM 3244 HG2 MET A 18 -38.976 -60.797 13.310 1.00 20.00 H +ATOM 3245 HG3 MET A 18 -38.912 -59.174 12.542 1.00 20.00 H +ATOM 3246 HE1 MET A 18 -42.060 -60.410 15.649 1.00 20.00 H +ATOM 3247 HE2 MET A 18 -41.192 -61.463 14.480 1.00 20.00 H +ATOM 3248 HE3 MET A 18 -40.408 -61.006 16.030 1.00 20.00 H +ATOM 189 N THR A 19 -41.798 -62.227 9.727 1.00 43.90 N +ATOM 190 CA THR A 19 -42.965 -62.478 8.893 1.00 46.71 C +ATOM 191 C THR A 19 -44.206 -62.555 9.768 1.00 46.06 C +ATOM 192 O THR A 19 -44.158 -63.084 10.883 1.00 47.91 O +ATOM 193 CB THR A 19 -42.840 -63.778 8.086 1.00 47.17 C +ATOM 194 OG1 THR A 19 -42.938 -64.901 8.969 1.00 48.71 O +ATOM 195 CG2 THR A 19 -41.518 -63.831 7.344 1.00 51.93 C +ATOM 3249 H THR A 19 -41.568 -62.886 10.443 1.00 20.00 H +ATOM 3250 HA THR A 19 -43.090 -61.645 8.186 1.00 20.00 H +ATOM 3251 HB THR A 19 -43.657 -63.810 7.351 1.00 20.00 H +ATOM 3252 HG1 THR A 19 -43.763 -64.864 9.439 1.00 20.00 H +ATOM 3253 HG21 THR A 19 -41.454 -64.770 6.775 1.00 20.00 H +ATOM 3254 HG22 THR A 19 -41.451 -62.978 6.653 1.00 20.00 H +ATOM 3255 HG23 THR A 19 -40.690 -63.783 8.066 1.00 20.00 H +ATOM 196 N VAL A 20 -45.309 -62.014 9.257 1.00 46.73 N +ATOM 197 CA VAL A 20 -46.601 -62.061 9.926 1.00 41.74 C +ATOM 198 C VAL A 20 -47.627 -62.617 8.947 1.00 41.09 C +ATOM 199 O VAL A 20 -47.606 -62.290 7.755 1.00 40.35 O +ATOM 200 CB VAL A 20 -47.029 -60.670 10.447 1.00 42.85 C +ATOM 201 CG1 VAL A 20 -45.992 -60.113 11.408 1.00 44.45 C +ATOM 202 CG2 VAL A 20 -47.241 -59.703 9.293 1.00 46.65 C +ATOM 3256 H VAL A 20 -45.248 -61.553 8.372 1.00 20.00 H +ATOM 3257 HA VAL A 20 -46.539 -62.743 10.787 1.00 20.00 H +ATOM 3258 HB VAL A 20 -47.981 -60.783 10.987 1.00 20.00 H +ATOM 3259 HG11 VAL A 20 -46.316 -59.125 11.766 1.00 20.00 H +ATOM 3260 HG12 VAL A 20 -45.882 -60.795 12.264 1.00 20.00 H +ATOM 3261 HG13 VAL A 20 -45.027 -60.017 10.890 1.00 20.00 H +ATOM 3262 HG21 VAL A 20 -47.544 -58.722 9.687 1.00 20.00 H +ATOM 3263 HG22 VAL A 20 -46.304 -59.597 8.727 1.00 20.00 H +ATOM 3264 HG23 VAL A 20 -48.028 -60.091 8.630 1.00 20.00 H +ATOM 203 N GLY A 21 -48.506 -63.482 9.446 1.00 43.40 N +ATOM 204 CA GLY A 21 -49.646 -63.919 8.667 1.00 47.41 C +ATOM 205 C GLY A 21 -49.400 -65.179 7.856 1.00 50.37 C +ATOM 206 O GLY A 21 -48.311 -65.754 7.824 1.00 49.69 O +ATOM 3265 H GLY A 21 -48.378 -63.836 10.373 1.00 20.00 H +ATOM 3266 HA2 GLY A 21 -50.482 -64.110 9.356 1.00 20.00 H +ATOM 3267 HA3 GLY A 21 -49.920 -63.110 7.973 1.00 20.00 H +ATOM 207 N SER A 22 -50.463 -65.602 7.173 1.00 48.77 N +ATOM 208 CA SER A 22 -50.455 -66.803 6.340 1.00 48.89 C +ATOM 209 C SER A 22 -51.149 -66.478 5.028 1.00 51.12 C +ATOM 210 O SER A 22 -52.359 -66.165 5.030 1.00 45.38 O +ATOM 211 CB SER A 22 -51.151 -67.967 7.049 1.00 47.17 C +ATOM 212 OG SER A 22 -50.579 -68.211 8.319 1.00 43.41 O +ATOM 3268 H SER A 22 -51.308 -65.071 7.233 1.00 20.00 H +ATOM 3269 HA SER A 22 -49.416 -67.094 6.127 1.00 20.00 H +ATOM 3270 HB2 SER A 22 -52.216 -67.724 7.176 1.00 20.00 H +ATOM 3271 HB3 SER A 22 -51.053 -68.872 6.432 1.00 20.00 H +ATOM 3272 HG SER A 22 -51.067 -67.738 8.983 1.00 20.00 H +ATOM 213 N PRO A 23 -50.448 -66.520 3.880 1.00 51.38 N +ATOM 214 CA PRO A 23 -49.014 -66.806 3.737 1.00 42.05 C +ATOM 215 C PRO A 23 -48.153 -65.677 4.330 1.00 47.05 C +ATOM 216 O PRO A 23 -48.698 -64.599 4.577 1.00 51.11 O +ATOM 217 CB PRO A 23 -48.839 -66.932 2.219 1.00 43.56 C +ATOM 218 CG PRO A 23 -49.945 -66.121 1.641 1.00 51.98 C +ATOM 219 CD PRO A 23 -51.100 -66.305 2.577 1.00 52.00 C +ATOM 3273 HA PRO A 23 -48.758 -67.760 4.221 1.00 20.00 H +ATOM 3274 HB2 PRO A 23 -47.862 -66.534 1.907 1.00 20.00 H +ATOM 3275 HB3 PRO A 23 -48.924 -67.983 1.905 1.00 20.00 H +ATOM 3276 HG2 PRO A 23 -49.658 -65.061 1.587 1.00 20.00 H +ATOM 3277 HG3 PRO A 23 -50.203 -66.483 0.635 1.00 20.00 H +ATOM 3278 HD2 PRO A 23 -51.705 -67.178 2.290 1.00 20.00 H +ATOM 3279 HD3 PRO A 23 -51.737 -65.409 2.598 1.00 20.00 H +ATOM 220 N PRO A 24 -46.859 -65.913 4.568 1.00 45.47 N +ATOM 221 CA PRO A 24 -46.092 -64.976 5.404 1.00 42.67 C +ATOM 222 C PRO A 24 -45.835 -63.661 4.683 1.00 41.98 C +ATOM 223 O PRO A 24 -45.469 -63.641 3.505 1.00 47.05 O +ATOM 224 CB PRO A 24 -44.781 -65.726 5.682 1.00 43.26 C +ATOM 225 CG PRO A 24 -44.914 -67.078 5.030 1.00 46.20 C +ATOM 226 CD PRO A 24 -45.991 -66.958 4.003 1.00 47.13 C +ATOM 3280 HA PRO A 24 -46.617 -64.786 6.352 1.00 20.00 H +ATOM 3281 HB2 PRO A 24 -43.931 -65.178 5.250 1.00 20.00 H +ATOM 3282 HB3 PRO A 24 -44.631 -65.840 6.766 1.00 20.00 H +ATOM 3283 HG2 PRO A 24 -43.965 -67.363 4.552 1.00 20.00 H +ATOM 3284 HG3 PRO A 24 -45.188 -67.835 5.780 1.00 20.00 H +ATOM 3285 HD2 PRO A 24 -45.580 -66.649 3.031 1.00 20.00 H +ATOM 3286 HD3 PRO A 24 -46.536 -67.907 3.886 1.00 20.00 H +ATOM 227 N GLN A 25 -46.034 -62.561 5.403 1.00 43.39 N +ATOM 228 CA GLN A 25 -45.751 -61.219 4.910 1.00 39.88 C +ATOM 229 C GLN A 25 -44.488 -60.709 5.594 1.00 40.48 C +ATOM 230 O GLN A 25 -44.453 -60.577 6.822 1.00 43.60 O +ATOM 231 CB GLN A 25 -46.929 -60.280 5.171 1.00 39.86 C +ATOM 232 CG GLN A 25 -48.212 -60.695 4.466 1.00 37.10 C +ATOM 233 CD GLN A 25 -49.377 -59.777 4.787 1.00 44.95 C +ATOM 234 OE1 GLN A 25 -49.205 -58.569 4.953 1.00 46.99 O +ATOM 235 NE2 GLN A 25 -50.571 -60.349 4.882 1.00 47.32 N +ATOM 3287 H GLN A 25 -46.396 -62.660 6.330 1.00 20.00 H +ATOM 3288 HA GLN A 25 -45.570 -61.258 3.826 1.00 20.00 H +ATOM 3289 HB2 GLN A 25 -47.120 -60.256 6.254 1.00 20.00 H +ATOM 3290 HB3 GLN A 25 -46.653 -59.273 4.825 1.00 20.00 H +ATOM 3291 HG2 GLN A 25 -48.039 -60.678 3.380 1.00 20.00 H +ATOM 3292 HG3 GLN A 25 -48.472 -61.717 4.780 1.00 20.00 H +ATOM 3293 HE21 GLN A 25 -51.375 -59.795 5.096 1.00 20.00 H +ATOM 3294 HE22 GLN A 25 -50.666 -61.334 4.740 1.00 20.00 H +ATOM 236 N THR A 26 -43.463 -60.416 4.798 1.00 41.48 N +ATOM 237 CA THR A 26 -42.169 -60.004 5.329 1.00 46.76 C +ATOM 238 C THR A 26 -42.179 -58.533 5.724 1.00 47.40 C +ATOM 239 O THR A 26 -42.702 -57.682 4.998 1.00 51.05 O +ATOM 240 CB THR A 26 -41.071 -60.253 4.295 1.00 50.57 C +ATOM 241 OG1 THR A 26 -41.081 -61.633 3.913 1.00 51.99 O +ATOM 242 CG2 THR A 26 -39.702 -59.905 4.862 1.00 47.01 C +ATOM 3295 H THR A 26 -43.583 -60.480 3.807 1.00 20.00 H +ATOM 3296 HA THR A 26 -41.940 -60.600 6.224 1.00 20.00 H +ATOM 3297 HB THR A 26 -41.263 -59.618 3.417 1.00 20.00 H +ATOM 3298 HG1 THR A 26 -40.428 -62.106 4.415 1.00 20.00 H +ATOM 3299 HG21 THR A 26 -38.931 -60.092 4.100 1.00 20.00 H +ATOM 3300 HG22 THR A 26 -39.683 -58.843 5.149 1.00 20.00 H +ATOM 3301 HG23 THR A 26 -39.503 -60.528 5.747 1.00 20.00 H +ATOM 243 N LEU A 27 -41.594 -58.238 6.885 1.00 47.39 N +ATOM 244 CA LEU A 27 -41.463 -56.870 7.368 1.00 40.92 C +ATOM 245 C LEU A 27 -40.158 -56.726 8.142 1.00 37.40 C +ATOM 246 O LEU A 27 -39.686 -57.679 8.764 1.00 41.54 O +ATOM 247 CB LEU A 27 -42.636 -56.473 8.272 1.00 39.21 C +ATOM 248 CG LEU A 27 -44.049 -56.434 7.687 1.00 44.81 C +ATOM 249 CD1 LEU A 27 -45.073 -56.271 8.798 1.00 46.77 C +ATOM 250 CD2 LEU A 27 -44.159 -55.308 6.677 1.00 42.46 C +ATOM 3302 H LEU A 27 -41.232 -58.983 7.445 1.00 20.00 H +ATOM 3303 HA LEU A 27 -41.438 -56.181 6.511 1.00 20.00 H +ATOM 3304 HB2 LEU A 27 -42.654 -57.188 9.108 1.00 20.00 H +ATOM 3305 HB3 LEU A 27 -42.419 -55.465 8.656 1.00 20.00 H +ATOM 3306 HG LEU A 27 -44.239 -57.387 7.172 1.00 20.00 H +ATOM 3307 HD11 LEU A 27 -46.084 -56.244 8.365 1.00 20.00 H +ATOM 3308 HD12 LEU A 27 -44.995 -57.118 9.495 1.00 20.00 H +ATOM 3309 HD13 LEU A 27 -44.881 -55.332 9.339 1.00 20.00 H +ATOM 3310 HD21 LEU A 27 -45.177 -55.286 6.261 1.00 20.00 H +ATOM 3311 HD22 LEU A 27 -43.945 -54.349 7.172 1.00 20.00 H +ATOM 3312 HD23 LEU A 27 -43.435 -55.472 5.865 1.00 20.00 H +ATOM 251 N ASN A 28 -39.584 -55.524 8.103 1.00 40.54 N +ATOM 252 CA ASN A 28 -38.448 -55.157 8.943 1.00 43.60 C +ATOM 253 C ASN A 28 -38.974 -54.498 10.212 1.00 42.61 C +ATOM 254 O ASN A 28 -39.796 -53.576 10.139 1.00 48.29 O +ATOM 255 CB ASN A 28 -37.507 -54.205 8.209 1.00 49.34 C +ATOM 256 CG ASN A 28 -36.673 -54.901 7.155 1.00 48.45 C +ATOM 257 OD1 ASN A 28 -36.405 -56.099 7.245 1.00 40.50 O +ATOM 258 ND2 ASN A 28 -36.245 -54.148 6.155 1.00 54.64 N +ATOM 3313 H ASN A 28 -39.948 -54.842 7.469 1.00 20.00 H +ATOM 3314 HA ASN A 28 -37.888 -56.062 9.221 1.00 20.00 H +ATOM 3315 HB2 ASN A 28 -38.108 -53.423 7.722 1.00 20.00 H +ATOM 3316 HB3 ASN A 28 -36.831 -53.743 8.944 1.00 20.00 H +ATOM 3317 HD21 ASN A 28 -35.680 -54.549 5.434 1.00 20.00 H +ATOM 3318 HD22 ASN A 28 -36.486 -53.178 6.121 1.00 20.00 H +ATOM 259 N ILE A 29 -38.502 -54.963 11.369 1.00 35.38 N +ATOM 260 CA ILE A 29 -39.090 -54.608 12.660 1.00 37.71 C +ATOM 261 C ILE A 29 -37.993 -54.120 13.600 1.00 41.61 C +ATOM 262 O ILE A 29 -37.008 -54.831 13.827 1.00 42.29 O +ATOM 263 CB ILE A 29 -39.836 -55.796 13.288 1.00 35.59 C +ATOM 264 CG1 ILE A 29 -40.949 -56.280 12.361 1.00 39.27 C +ATOM 265 CG2 ILE A 29 -40.448 -55.406 14.598 1.00 35.60 C +ATOM 266 CD1 ILE A 29 -42.011 -55.235 12.129 1.00 31.95 C +ATOM 3319 H ILE A 29 -37.715 -55.579 11.353 1.00 20.00 H +ATOM 3320 HA ILE A 29 -39.810 -53.789 12.515 1.00 20.00 H +ATOM 3321 HB ILE A 29 -39.123 -56.618 13.449 1.00 20.00 H +ATOM 3322 HG12 ILE A 29 -40.506 -56.552 11.392 1.00 20.00 H +ATOM 3323 HG13 ILE A 29 -41.420 -57.167 12.811 1.00 20.00 H +ATOM 3324 HG21 ILE A 29 -40.976 -56.270 15.028 1.00 20.00 H +ATOM 3325 HG22 ILE A 29 -39.657 -55.078 15.289 1.00 20.00 H +ATOM 3326 HG23 ILE A 29 -41.161 -54.583 14.439 1.00 20.00 H +ATOM 3327 HD11 ILE A 29 -42.783 -55.639 11.457 1.00 20.00 H +ATOM 3328 HD12 ILE A 29 -42.470 -54.959 13.090 1.00 20.00 H +ATOM 3329 HD13 ILE A 29 -41.555 -54.345 11.671 1.00 20.00 H +ATOM 267 N LEU A 30 -38.186 -52.933 14.176 1.00 43.02 N +ATOM 268 CA LEU A 30 -37.185 -52.340 15.056 1.00 42.94 C +ATOM 269 C LEU A 30 -37.052 -53.135 16.352 1.00 48.28 C +ATOM 270 O LEU A 30 -38.050 -53.460 17.002 1.00 48.78 O +ATOM 271 CB LEU A 30 -37.563 -50.890 15.359 1.00 46.19 C +ATOM 272 CG LEU A 30 -36.706 -50.099 16.352 1.00 45.64 C +ATOM 273 CD1 LEU A 30 -35.364 -49.732 15.749 1.00 49.06 C +ATOM 274 CD2 LEU A 30 -37.430 -48.851 16.838 1.00 48.19 C +ATOM 3330 H LEU A 30 -39.037 -52.438 14.001 1.00 20.00 H +ATOM 3331 HA LEU A 30 -36.210 -52.343 14.547 1.00 20.00 H +ATOM 3332 HB2 LEU A 30 -37.541 -50.343 14.405 1.00 20.00 H +ATOM 3333 HB3 LEU A 30 -38.590 -50.899 15.753 1.00 20.00 H +ATOM 3334 HG LEU A 30 -36.521 -50.744 17.224 1.00 20.00 H +ATOM 3335 HD11 LEU A 30 -34.773 -49.166 16.485 1.00 20.00 H +ATOM 3336 HD12 LEU A 30 -34.823 -50.649 15.472 1.00 20.00 H +ATOM 3337 HD13 LEU A 30 -35.522 -49.114 14.852 1.00 20.00 H +ATOM 3338 HD21 LEU A 30 -36.789 -48.307 17.548 1.00 20.00 H +ATOM 3339 HD22 LEU A 30 -37.659 -48.202 15.980 1.00 20.00 H +ATOM 3340 HD23 LEU A 30 -38.366 -49.141 17.338 1.00 20.00 H +ATOM 275 N VAL A 31 -35.812 -53.438 16.728 1.00 47.83 N +ATOM 276 CA VAL A 31 -35.537 -54.157 17.968 1.00 47.41 C +ATOM 277 C VAL A 31 -35.432 -53.140 19.099 1.00 50.62 C +ATOM 278 O VAL A 31 -34.558 -52.267 19.087 1.00 47.10 O +ATOM 279 CB VAL A 31 -34.258 -54.997 17.852 1.00 52.46 C +ATOM 280 CG1 VAL A 31 -33.956 -55.691 19.178 1.00 50.43 C +ATOM 281 CG2 VAL A 31 -34.399 -56.022 16.732 1.00 48.96 C +ATOM 3341 H VAL A 31 -35.047 -53.165 16.145 1.00 20.00 H +ATOM 3342 HA VAL A 31 -36.375 -54.834 18.188 1.00 20.00 H +ATOM 3343 HB VAL A 31 -33.421 -54.326 17.610 1.00 20.00 H +ATOM 3344 HG11 VAL A 31 -33.038 -56.288 19.079 1.00 20.00 H +ATOM 3345 HG12 VAL A 31 -33.818 -54.935 19.965 1.00 20.00 H +ATOM 3346 HG13 VAL A 31 -34.795 -56.350 19.446 1.00 20.00 H +ATOM 3347 HG21 VAL A 31 -33.476 -56.617 16.660 1.00 20.00 H +ATOM 3348 HG22 VAL A 31 -35.248 -56.687 16.949 1.00 20.00 H +ATOM 3349 HG23 VAL A 31 -34.575 -55.502 15.779 1.00 20.00 H +ATOM 282 N ASP A 32 -36.312 -53.265 20.090 1.00 41.43 N +ATOM 283 CA ASP A 32 -36.560 -52.177 21.033 1.00 43.78 C +ATOM 284 C ASP A 32 -36.770 -52.745 22.434 1.00 41.56 C +ATOM 285 O ASP A 32 -37.857 -53.236 22.752 1.00 41.48 O +ATOM 286 CB ASP A 32 -37.766 -51.366 20.576 1.00 41.62 C +ATOM 287 CG ASP A 32 -38.013 -50.148 21.437 1.00 43.73 C +ATOM 288 OD1 ASP A 32 -39.138 -49.600 21.385 1.00 39.77 O +ATOM 289 OD2 ASP A 32 -37.086 -49.736 22.161 1.00 42.88 O +ATOM 3350 H ASP A 32 -36.815 -54.123 20.191 1.00 20.00 H +ATOM 3351 HA ASP A 32 -35.684 -51.512 21.057 1.00 20.00 H +ATOM 3352 HB2 ASP A 32 -37.596 -51.036 19.541 1.00 20.00 H +ATOM 3353 HB3 ASP A 32 -38.657 -52.010 20.614 1.00 20.00 H +ATOM 290 N THR A 33 -35.738 -52.652 23.276 1.00 40.38 N +ATOM 291 CA THR A 33 -35.851 -53.101 24.657 1.00 37.44 C +ATOM 292 C THR A 33 -36.516 -52.076 25.560 1.00 35.86 C +ATOM 293 O THR A 33 -36.688 -52.348 26.752 1.00 42.13 O +ATOM 294 CB THR A 33 -34.475 -53.449 25.226 1.00 41.31 C +ATOM 295 OG1 THR A 33 -33.651 -52.278 25.256 1.00 43.03 O +ATOM 296 CG2 THR A 33 -33.808 -54.521 24.379 1.00 45.17 C +ATOM 3354 H THR A 33 -34.873 -52.268 22.953 1.00 20.00 H +ATOM 3355 HA THR A 33 -36.462 -54.015 24.679 1.00 20.00 H +ATOM 3356 HB THR A 33 -34.607 -53.839 26.246 1.00 20.00 H +ATOM 3357 HG1 THR A 33 -33.506 -52.015 26.157 1.00 20.00 H +ATOM 3358 HG21 THR A 33 -32.820 -54.760 24.800 1.00 20.00 H +ATOM 3359 HG22 THR A 33 -34.433 -55.426 24.374 1.00 20.00 H +ATOM 3360 HG23 THR A 33 -33.688 -54.153 23.350 1.00 20.00 H +ATOM 297 N GLY A 34 -36.896 -50.918 25.030 1.00 39.53 N +ATOM 298 CA GLY A 34 -37.516 -49.891 25.841 1.00 39.42 C +ATOM 299 C GLY A 34 -39.019 -49.783 25.682 1.00 43.53 C +ATOM 300 O GLY A 34 -39.620 -48.792 26.103 1.00 42.99 O +ATOM 3361 H GLY A 34 -36.751 -50.753 24.054 1.00 20.00 H +ATOM 3362 HA2 GLY A 34 -37.298 -50.109 26.897 1.00 20.00 H +ATOM 3363 HA3 GLY A 34 -37.072 -48.923 25.567 1.00 20.00 H +ATOM 301 N SER A 35 -39.641 -50.788 25.073 1.00 49.58 N +ATOM 302 CA SER A 35 -41.090 -50.805 24.924 1.00 47.91 C +ATOM 303 C SER A 35 -41.556 -52.250 24.924 1.00 45.10 C +ATOM 304 O SER A 35 -40.748 -53.177 24.971 1.00 38.15 O +ATOM 305 CB SER A 35 -41.531 -50.074 23.652 1.00 46.02 C +ATOM 306 OG SER A 35 -41.161 -50.794 22.490 1.00 45.29 O +ATOM 3364 H SER A 35 -39.103 -51.548 24.709 1.00 20.00 H +ATOM 3365 HA SER A 35 -41.546 -50.296 25.786 1.00 20.00 H +ATOM 3366 HB2 SER A 35 -42.625 -49.956 23.667 1.00 20.00 H +ATOM 3367 HB3 SER A 35 -41.056 -49.082 23.626 1.00 20.00 H +ATOM 3368 HG SER A 35 -40.467 -50.330 22.037 1.00 20.00 H +ATOM 307 N SER A 36 -42.878 -52.440 24.848 1.00 44.22 N +ATOM 308 CA SER A 36 -43.429 -53.774 25.049 1.00 44.43 C +ATOM 309 C SER A 36 -44.540 -54.156 24.076 1.00 39.36 C +ATOM 310 O SER A 36 -45.210 -55.169 24.302 1.00 39.95 O +ATOM 311 CB SER A 36 -43.953 -53.905 26.478 1.00 53.70 C +ATOM 312 OG SER A 36 -42.914 -53.684 27.413 1.00 64.91 O +ATOM 3369 H SER A 36 -43.486 -51.670 24.654 1.00 20.00 H +ATOM 3370 HA SER A 36 -42.617 -54.506 24.927 1.00 20.00 H +ATOM 3371 HB2 SER A 36 -44.749 -53.163 26.640 1.00 20.00 H +ATOM 3372 HB3 SER A 36 -44.360 -54.917 26.622 1.00 20.00 H +ATOM 3373 HG SER A 36 -43.159 -54.054 28.253 1.00 20.00 H +ATOM 313 N ASN A 37 -44.768 -53.393 23.016 1.00 43.70 N +ATOM 314 CA ASN A 37 -45.759 -53.752 22.014 1.00 53.01 C +ATOM 315 C ASN A 37 -45.085 -54.243 20.741 1.00 52.18 C +ATOM 316 O ASN A 37 -44.004 -53.779 20.369 1.00 47.18 O +ATOM 317 CB ASN A 37 -46.676 -52.569 21.683 1.00 51.12 C +ATOM 318 CG ASN A 37 -47.680 -52.281 22.787 1.00 53.13 C +ATOM 319 OD1 ASN A 37 -47.477 -51.391 23.610 1.00 46.34 O +ATOM 320 ND2 ASN A 37 -48.777 -53.034 22.803 1.00 55.04 N +ATOM 3374 H ASN A 37 -44.245 -52.548 22.903 1.00 20.00 H +ATOM 3375 HA ASN A 37 -46.385 -54.567 22.406 1.00 20.00 H +ATOM 3376 HB2 ASN A 37 -46.055 -51.674 21.529 1.00 20.00 H +ATOM 3377 HB3 ASN A 37 -47.225 -52.797 20.758 1.00 20.00 H +ATOM 3378 HD21 ASN A 37 -49.475 -52.886 23.503 1.00 20.00 H +ATOM 3379 HD22 ASN A 37 -48.903 -53.748 22.115 1.00 20.00 H +ATOM 321 N PHE A 38 -45.727 -55.212 20.093 1.00 44.94 N +ATOM 322 CA PHE A 38 -45.399 -55.597 18.724 1.00 39.68 C +ATOM 323 C PHE A 38 -46.354 -54.805 17.842 1.00 45.82 C +ATOM 324 O PHE A 38 -47.532 -55.145 17.716 1.00 46.07 O +ATOM 325 CB PHE A 38 -45.529 -57.102 18.511 1.00 36.37 C +ATOM 326 CG PHE A 38 -45.125 -57.568 17.133 1.00 40.65 C +ATOM 327 CD1 PHE A 38 -44.059 -56.984 16.464 1.00 43.60 C +ATOM 328 CD2 PHE A 38 -45.799 -58.615 16.522 1.00 45.44 C +ATOM 329 CE1 PHE A 38 -43.687 -57.422 15.202 1.00 41.27 C +ATOM 330 CE2 PHE A 38 -45.429 -59.057 15.263 1.00 44.06 C +ATOM 331 CZ PHE A 38 -44.375 -58.461 14.603 1.00 45.20 C +ATOM 3380 H PHE A 38 -46.465 -55.696 20.563 1.00 20.00 H +ATOM 3381 HA PHE A 38 -44.367 -55.294 18.491 1.00 20.00 H +ATOM 3382 HB2 PHE A 38 -44.891 -57.611 19.248 1.00 20.00 H +ATOM 3383 HB3 PHE A 38 -46.579 -57.385 18.677 1.00 20.00 H +ATOM 3384 HD1 PHE A 38 -43.512 -56.179 16.932 1.00 20.00 H +ATOM 3385 HD2 PHE A 38 -46.622 -59.091 17.034 1.00 20.00 H +ATOM 3386 HE1 PHE A 38 -42.861 -56.952 14.688 1.00 20.00 H +ATOM 3387 HE2 PHE A 38 -45.967 -59.870 14.797 1.00 20.00 H +ATOM 3388 HZ PHE A 38 -44.088 -58.805 13.620 1.00 20.00 H +ATOM 332 N ALA A 39 -45.856 -53.714 17.276 1.00 49.04 N +ATOM 333 CA ALA A 39 -46.662 -52.804 16.478 1.00 46.44 C +ATOM 334 C ALA A 39 -46.094 -52.758 15.070 1.00 45.99 C +ATOM 335 O ALA A 39 -44.885 -52.577 14.892 1.00 40.11 O +ATOM 336 CB ALA A 39 -46.692 -51.404 17.094 1.00 48.93 C +ATOM 3389 H ALA A 39 -44.886 -53.508 17.403 1.00 20.00 H +ATOM 3390 HA ALA A 39 -47.694 -53.181 16.426 1.00 20.00 H +ATOM 3391 HB1 ALA A 39 -47.308 -50.741 16.469 1.00 20.00 H +ATOM 3392 HB2 ALA A 39 -47.121 -51.458 18.105 1.00 20.00 H +ATOM 3393 HB3 ALA A 39 -45.668 -51.007 17.151 1.00 20.00 H +ATOM 337 N VAL A 40 -46.960 -52.945 14.078 1.00 41.76 N +ATOM 338 CA VAL A 40 -46.550 -53.001 12.682 1.00 42.25 C +ATOM 339 C VAL A 40 -47.444 -52.074 11.870 1.00 48.15 C +ATOM 340 O VAL A 40 -48.653 -51.990 12.120 1.00 44.86 O +ATOM 341 CB VAL A 40 -46.601 -54.442 12.127 1.00 39.27 C +ATOM 342 CG1 VAL A 40 -45.778 -55.385 12.996 1.00 38.07 C +ATOM 343 CG2 VAL A 40 -48.034 -54.945 12.011 1.00 43.77 C +ATOM 3394 H VAL A 40 -47.929 -53.051 14.299 1.00 20.00 H +ATOM 3395 HA VAL A 40 -45.514 -52.641 12.597 1.00 20.00 H +ATOM 3396 HB VAL A 40 -46.159 -54.432 11.120 1.00 20.00 H +ATOM 3397 HG11 VAL A 40 -45.829 -56.403 12.583 1.00 20.00 H +ATOM 3398 HG12 VAL A 40 -44.731 -55.048 13.013 1.00 20.00 H +ATOM 3399 HG13 VAL A 40 -46.180 -55.384 14.020 1.00 20.00 H +ATOM 3400 HG21 VAL A 40 -48.032 -55.971 11.614 1.00 20.00 H +ATOM 3401 HG22 VAL A 40 -48.507 -54.937 13.004 1.00 20.00 H +ATOM 3402 HG23 VAL A 40 -48.599 -54.290 11.331 1.00 20.00 H +ATOM 344 N GLY A 41 -46.847 -51.367 10.912 1.00 48.56 N +ATOM 345 CA GLY A 41 -47.617 -50.570 9.981 1.00 48.14 C +ATOM 346 C GLY A 41 -48.602 -51.445 9.234 1.00 44.20 C +ATOM 347 O GLY A 41 -48.236 -52.518 8.743 1.00 42.66 O +ATOM 3403 H GLY A 41 -45.850 -51.387 10.835 1.00 20.00 H +ATOM 3404 HA2 GLY A 41 -48.167 -49.795 10.535 1.00 20.00 H +ATOM 3405 HA3 GLY A 41 -46.936 -50.093 9.261 1.00 20.00 H +ATOM 348 N ALA A 42 -49.864 -51.015 9.158 1.00 46.37 N +ATOM 349 CA ALA A 42 -50.880 -51.849 8.528 1.00 43.25 C +ATOM 350 C ALA A 42 -51.815 -51.032 7.643 1.00 47.30 C +ATOM 351 O ALA A 42 -52.943 -51.464 7.373 1.00 47.38 O +ATOM 352 CB ALA A 42 -51.676 -52.618 9.581 1.00 41.40 C +ATOM 3406 H ALA A 42 -50.112 -50.122 9.533 1.00 20.00 H +ATOM 3407 HA ALA A 42 -50.376 -52.588 7.887 1.00 20.00 H +ATOM 3408 HB1 ALA A 42 -52.436 -53.240 9.085 1.00 20.00 H +ATOM 3409 HB2 ALA A 42 -50.995 -53.261 10.158 1.00 20.00 H +ATOM 3410 HB3 ALA A 42 -52.170 -51.906 10.259 1.00 20.00 H +ATOM 353 N ALA A 43 -51.371 -49.864 7.203 1.00 49.99 N +ATOM 354 CA ALA A 43 -52.081 -49.028 6.247 1.00 51.17 C +ATOM 355 C ALA A 43 -51.038 -48.187 5.528 1.00 53.39 C +ATOM 356 O ALA A 43 -49.929 -48.009 6.037 1.00 54.15 O +ATOM 357 CB ALA A 43 -53.119 -48.139 6.941 1.00 52.02 C +ATOM 3411 H ALA A 43 -50.492 -49.536 7.550 1.00 20.00 H +ATOM 3412 HA ALA A 43 -52.596 -49.662 5.510 1.00 20.00 H +ATOM 3413 HB1 ALA A 43 -53.635 -47.522 6.190 1.00 20.00 H +ATOM 3414 HB2 ALA A 43 -53.852 -48.771 7.463 1.00 20.00 H +ATOM 3415 HB3 ALA A 43 -52.614 -47.486 7.668 1.00 20.00 H +ATOM 358 N PRO A 44 -51.350 -47.690 4.330 1.00 52.34 N +ATOM 359 CA PRO A 44 -50.343 -46.928 3.580 1.00 51.35 C +ATOM 360 C PRO A 44 -49.851 -45.709 4.347 1.00 51.77 C +ATOM 361 O PRO A 44 -50.550 -45.146 5.192 1.00 50.75 O +ATOM 362 CB PRO A 44 -51.086 -46.526 2.301 1.00 50.36 C +ATOM 363 CG PRO A 44 -52.127 -47.584 2.133 1.00 49.06 C +ATOM 364 CD PRO A 44 -52.553 -47.953 3.524 1.00 52.37 C +ATOM 3416 HA PRO A 44 -49.489 -47.572 3.322 1.00 20.00 H +ATOM 3417 HB2 PRO A 44 -51.551 -45.536 2.415 1.00 20.00 H +ATOM 3418 HB3 PRO A 44 -50.401 -46.512 1.440 1.00 20.00 H +ATOM 3419 HG2 PRO A 44 -52.981 -47.195 1.560 1.00 20.00 H +ATOM 3420 HG3 PRO A 44 -51.706 -48.458 1.615 1.00 20.00 H +ATOM 3421 HD2 PRO A 44 -53.394 -47.327 3.857 1.00 20.00 H +ATOM 3422 HD3 PRO A 44 -52.840 -49.014 3.579 1.00 20.00 H +ATOM 365 N HIS A 45 -48.611 -45.316 4.042 1.00 54.81 N +ATOM 366 CA HIS A 45 -47.939 -44.185 4.662 1.00 52.12 C +ATOM 367 C HIS A 45 -46.787 -43.824 3.742 1.00 53.83 C +ATOM 368 O HIS A 45 -46.141 -44.734 3.205 1.00 57.40 O +ATOM 369 CB HIS A 45 -47.423 -44.522 6.068 1.00 51.35 C +ATOM 370 CG HIS A 45 -46.993 -43.327 6.863 1.00 55.62 C +ATOM 371 ND1 HIS A 45 -45.739 -42.765 6.747 1.00 56.03 N +ATOM 372 CD2 HIS A 45 -47.648 -42.594 7.794 1.00 55.97 C +ATOM 373 CE1 HIS A 45 -45.644 -41.734 7.568 1.00 56.26 C +ATOM 374 NE2 HIS A 45 -46.788 -41.610 8.216 1.00 56.64 N +ATOM 3423 H HIS A 45 -48.114 -45.832 3.344 1.00 20.00 H +ATOM 3424 HA HIS A 45 -48.627 -43.330 4.730 1.00 20.00 H +ATOM 3425 HB2 HIS A 45 -48.227 -45.032 6.618 1.00 20.00 H +ATOM 3426 HB3 HIS A 45 -46.561 -45.198 5.967 1.00 20.00 H +ATOM 3427 HD2 HIS A 45 -48.659 -42.753 8.140 1.00 20.00 H +ATOM 3428 HE1 HIS A 45 -44.778 -41.100 7.689 1.00 20.00 H +ATOM 3429 HE2 HIS A 45 -46.994 -40.913 8.903 1.00 20.00 H +ATOM 375 N PRO A 46 -46.511 -42.538 3.525 1.00 56.03 N +ATOM 376 CA PRO A 46 -45.452 -42.169 2.567 1.00 55.60 C +ATOM 377 C PRO A 46 -44.086 -42.747 2.896 1.00 51.95 C +ATOM 378 O PRO A 46 -43.277 -42.944 1.981 1.00 54.91 O +ATOM 379 CB PRO A 46 -45.444 -40.633 2.627 1.00 58.61 C +ATOM 380 CG PRO A 46 -46.203 -40.272 3.877 1.00 58.30 C +ATOM 381 CD PRO A 46 -47.204 -41.361 4.069 1.00 55.22 C +ATOM 3430 HA PRO A 46 -45.742 -42.484 1.554 1.00 20.00 H +ATOM 3431 HB2 PRO A 46 -44.412 -40.256 2.682 1.00 20.00 H +ATOM 3432 HB3 PRO A 46 -45.941 -40.212 1.741 1.00 20.00 H +ATOM 3433 HG2 PRO A 46 -45.521 -40.221 4.739 1.00 20.00 H +ATOM 3434 HG3 PRO A 46 -46.709 -39.303 3.752 1.00 20.00 H +ATOM 3435 HD2 PRO A 46 -47.442 -41.498 5.134 1.00 20.00 H +ATOM 3436 HD3 PRO A 46 -48.129 -41.152 3.511 1.00 20.00 H +ATOM 382 N PHE A 47 -43.800 -43.035 4.162 1.00 48.71 N +ATOM 383 CA PHE A 47 -42.495 -43.574 4.525 1.00 56.18 C +ATOM 384 C PHE A 47 -42.455 -45.097 4.542 1.00 56.99 C +ATOM 385 O PHE A 47 -41.368 -45.670 4.682 1.00 56.30 O +ATOM 386 CB PHE A 47 -42.061 -43.046 5.894 1.00 54.65 C +ATOM 387 CG PHE A 47 -42.007 -41.546 5.983 1.00 53.81 C +ATOM 388 CD1 PHE A 47 -41.821 -40.763 4.851 1.00 49.17 C +ATOM 389 CD2 PHE A 47 -42.145 -40.918 7.209 1.00 57.50 C +ATOM 390 CE1 PHE A 47 -41.776 -39.382 4.945 1.00 48.24 C +ATOM 391 CE2 PHE A 47 -42.100 -39.539 7.307 1.00 57.74 C +ATOM 392 CZ PHE A 47 -41.914 -38.772 6.177 1.00 53.95 C +ATOM 3437 H PHE A 47 -44.487 -42.880 4.872 1.00 20.00 H +ATOM 3438 HA PHE A 47 -41.757 -43.229 3.786 1.00 20.00 H +ATOM 3439 HB2 PHE A 47 -42.774 -43.412 6.648 1.00 20.00 H +ATOM 3440 HB3 PHE A 47 -41.059 -43.442 6.115 1.00 20.00 H +ATOM 3441 HD1 PHE A 47 -41.710 -41.236 3.887 1.00 20.00 H +ATOM 3442 HD2 PHE A 47 -42.290 -41.512 8.099 1.00 20.00 H +ATOM 3443 HE1 PHE A 47 -41.633 -38.783 4.057 1.00 20.00 H +ATOM 3444 HE2 PHE A 47 -42.211 -39.063 8.270 1.00 20.00 H +ATOM 3445 HZ PHE A 47 -41.876 -37.695 6.254 1.00 20.00 H +ATOM 393 N LEU A 48 -43.601 -45.762 4.410 1.00 50.30 N +ATOM 394 CA LEU A 48 -43.674 -47.219 4.401 1.00 50.90 C +ATOM 395 C LEU A 48 -43.800 -47.707 2.963 1.00 56.48 C +ATOM 396 O LEU A 48 -44.709 -47.286 2.239 1.00 60.84 O +ATOM 397 CB LEU A 48 -44.863 -47.721 5.221 1.00 47.26 C +ATOM 398 CG LEU A 48 -44.996 -47.413 6.711 1.00 51.19 C +ATOM 399 CD1 LEU A 48 -46.285 -48.024 7.241 1.00 50.94 C +ATOM 400 CD2 LEU A 48 -43.799 -47.933 7.490 1.00 49.26 C +ATOM 3446 H LEU A 48 -44.448 -45.240 4.313 1.00 20.00 H +ATOM 3447 HA LEU A 48 -42.751 -47.634 4.833 1.00 20.00 H +ATOM 3448 HB2 LEU A 48 -45.765 -47.315 4.739 1.00 20.00 H +ATOM 3449 HB3 LEU A 48 -44.861 -48.817 5.130 1.00 20.00 H +ATOM 3450 HG LEU A 48 -45.049 -46.322 6.838 1.00 20.00 H +ATOM 3451 HD11 LEU A 48 -46.382 -47.803 8.314 1.00 20.00 H +ATOM 3452 HD12 LEU A 48 -47.142 -47.597 6.700 1.00 20.00 H +ATOM 3453 HD13 LEU A 48 -46.263 -49.114 7.092 1.00 20.00 H +ATOM 3454 HD21 LEU A 48 -43.924 -47.696 8.557 1.00 20.00 H +ATOM 3455 HD22 LEU A 48 -43.724 -49.023 7.363 1.00 20.00 H +ATOM 3456 HD23 LEU A 48 -42.882 -47.456 7.114 1.00 20.00 H +ATOM 401 N HIS A 49 -42.899 -48.600 2.553 1.00 50.95 N +ATOM 402 CA HIS A 49 -42.996 -49.219 1.238 1.00 55.68 C +ATOM 403 C HIS A 49 -43.656 -50.592 1.276 1.00 56.10 C +ATOM 404 O HIS A 49 -43.866 -51.193 0.216 1.00 55.15 O +ATOM 405 CB HIS A 49 -41.610 -49.316 0.594 1.00 63.36 C +ATOM 406 CG HIS A 49 -41.079 -47.998 0.121 1.00 65.93 C +ATOM 407 ND1 HIS A 49 -39.844 -47.514 0.495 1.00 66.16 N +ATOM 408 CD2 HIS A 49 -41.620 -47.060 -0.693 1.00 65.98 C +ATOM 409 CE1 HIS A 49 -39.647 -46.335 -0.068 1.00 65.95 C +ATOM 410 NE2 HIS A 49 -40.709 -46.037 -0.794 1.00 67.72 N +ATOM 3457 H HIS A 49 -42.143 -48.849 3.159 1.00 20.00 H +ATOM 3458 HA HIS A 49 -43.613 -48.573 0.596 1.00 20.00 H +ATOM 3459 HB2 HIS A 49 -40.910 -49.728 1.335 1.00 20.00 H +ATOM 3460 HB3 HIS A 49 -41.673 -49.996 -0.268 1.00 20.00 H +ATOM 6043 HD1 HIS A 49 -39.198 -47.982 1.098 1.00 20.00 H +ATOM 3461 HD2 HIS A 49 -42.586 -47.108 -1.173 1.00 20.00 H +ATOM 3462 HE1 HIS A 49 -38.767 -45.720 0.046 1.00 20.00 H +ATOM 411 N ARG A 50 -43.984 -51.092 2.465 1.00 55.45 N +ATOM 412 CA ARG A 50 -44.830 -52.264 2.624 1.00 51.05 C +ATOM 413 C ARG A 50 -45.474 -52.190 3.999 1.00 45.98 C +ATOM 414 O ARG A 50 -45.005 -51.470 4.884 1.00 46.89 O +ATOM 415 CB ARG A 50 -44.042 -53.569 2.442 1.00 50.97 C +ATOM 416 CG ARG A 50 -42.815 -53.690 3.326 1.00 49.37 C +ATOM 417 CD ARG A 50 -41.992 -54.919 2.967 1.00 49.29 C +ATOM 418 NE ARG A 50 -40.767 -54.999 3.759 1.00 51.05 N +ATOM 419 CZ ARG A 50 -39.822 -55.920 3.590 1.00 50.98 C +ATOM 420 NH1 ARG A 50 -39.958 -56.848 2.651 1.00 46.60 N +ATOM 421 NH2 ARG A 50 -38.740 -55.911 4.359 1.00 50.20 N +ATOM 3463 H ARG A 50 -43.633 -50.641 3.286 1.00 20.00 H +ATOM 3464 HA ARG A 50 -45.628 -52.238 1.867 1.00 20.00 H +ATOM 3465 HB2 ARG A 50 -44.713 -54.410 2.669 1.00 20.00 H +ATOM 3466 HB3 ARG A 50 -43.717 -53.631 1.393 1.00 20.00 H +ATOM 3467 HG2 ARG A 50 -42.192 -52.792 3.199 1.00 20.00 H +ATOM 3468 HG3 ARG A 50 -43.136 -53.768 4.375 1.00 20.00 H +ATOM 3469 HD2 ARG A 50 -42.596 -55.819 3.153 1.00 20.00 H +ATOM 3470 HD3 ARG A 50 -41.725 -54.870 1.901 1.00 20.00 H +ATOM 3471 HE ARG A 50 -40.630 -54.316 4.476 1.00 20.00 H +ATOM 3472 HH11 ARG A 50 -39.246 -57.539 2.524 1.00 20.00 H +ATOM 3473 HH12 ARG A 50 -40.772 -56.856 2.071 1.00 20.00 H +ATOM 3474 HH21 ARG A 50 -38.029 -56.603 4.230 1.00 20.00 H +ATOM 3475 HH22 ARG A 50 -38.636 -55.213 5.067 1.00 20.00 H +ATOM 422 N TYR A 51 -46.567 -52.928 4.168 1.00 43.33 N +ATOM 423 CA TYR A 51 -47.274 -52.913 5.441 1.00 44.71 C +ATOM 424 C TYR A 51 -48.071 -54.200 5.600 1.00 44.00 C +ATOM 425 O TYR A 51 -48.228 -54.981 4.658 1.00 44.98 O +ATOM 426 CB TYR A 51 -48.178 -51.677 5.572 1.00 50.00 C +ATOM 427 CG TYR A 51 -49.232 -51.535 4.496 1.00 50.47 C +ATOM 428 CD1 TYR A 51 -50.497 -52.079 4.663 1.00 53.72 C +ATOM 429 CD2 TYR A 51 -48.970 -50.841 3.322 1.00 50.88 C +ATOM 430 CE1 TYR A 51 -51.467 -51.949 3.688 1.00 52.55 C +ATOM 431 CE2 TYR A 51 -49.938 -50.704 2.339 1.00 52.11 C +ATOM 432 CZ TYR A 51 -51.184 -51.262 2.529 1.00 55.97 C +ATOM 433 OH TYR A 51 -52.151 -51.131 1.557 1.00 63.72 O +ATOM 3476 H TYR A 51 -46.905 -53.496 3.418 1.00 20.00 H +ATOM 3477 HA TYR A 51 -46.534 -52.873 6.254 1.00 20.00 H +ATOM 3478 HB2 TYR A 51 -48.689 -51.730 6.545 1.00 20.00 H +ATOM 3479 HB3 TYR A 51 -47.538 -50.783 5.543 1.00 20.00 H +ATOM 3480 HD1 TYR A 51 -50.728 -52.614 5.572 1.00 20.00 H +ATOM 3481 HD2 TYR A 51 -47.995 -50.400 3.172 1.00 20.00 H +ATOM 3482 HE1 TYR A 51 -52.444 -52.385 3.835 1.00 20.00 H +ATOM 3483 HE2 TYR A 51 -49.717 -50.164 1.430 1.00 20.00 H +ATOM 3484 HH TYR A 51 -51.738 -51.085 0.703 1.00 20.00 H +ATOM 434 N TYR A 52 -48.563 -54.406 6.818 1.00 41.58 N +ATOM 435 CA TYR A 52 -49.293 -55.615 7.177 1.00 40.77 C +ATOM 436 C TYR A 52 -50.707 -55.545 6.615 1.00 44.10 C +ATOM 437 O TYR A 52 -51.491 -54.666 6.992 1.00 44.30 O +ATOM 438 CB TYR A 52 -49.305 -55.752 8.698 1.00 40.87 C +ATOM 439 CG TYR A 52 -50.098 -56.899 9.291 1.00 38.16 C +ATOM 440 CD1 TYR A 52 -50.202 -58.122 8.648 1.00 38.35 C +ATOM 441 CD2 TYR A 52 -50.723 -56.754 10.522 1.00 40.71 C +ATOM 442 CE1 TYR A 52 -50.920 -59.167 9.214 1.00 43.05 C +ATOM 443 CE2 TYR A 52 -51.437 -57.787 11.091 1.00 41.57 C +ATOM 444 CZ TYR A 52 -51.537 -58.991 10.434 1.00 43.42 C +ATOM 445 OH TYR A 52 -52.253 -60.017 11.004 1.00 48.10 O +ATOM 3485 H TYR A 52 -48.426 -53.703 7.516 1.00 20.00 H +ATOM 3486 HA TYR A 52 -48.786 -56.492 6.749 1.00 20.00 H +ATOM 3487 HB2 TYR A 52 -48.262 -55.868 9.027 1.00 20.00 H +ATOM 3488 HB3 TYR A 52 -49.717 -54.819 9.110 1.00 20.00 H +ATOM 3489 HD1 TYR A 52 -49.718 -58.264 7.693 1.00 20.00 H +ATOM 3490 HD2 TYR A 52 -50.648 -55.812 11.045 1.00 20.00 H +ATOM 3491 HE1 TYR A 52 -50.995 -60.114 8.700 1.00 20.00 H +ATOM 3492 HE2 TYR A 52 -51.916 -57.651 12.049 1.00 20.00 H +ATOM 3493 HH TYR A 52 -52.229 -60.776 10.433 1.00 20.00 H +ATOM 446 N GLN A 53 -51.035 -56.458 5.709 1.00 44.13 N +ATOM 447 CA GLN A 53 -52.357 -56.496 5.083 1.00 44.18 C +ATOM 448 C GLN A 53 -53.148 -57.634 5.718 1.00 44.00 C +ATOM 449 O GLN A 53 -52.996 -58.799 5.342 1.00 44.25 O +ATOM 450 CB GLN A 53 -52.241 -56.661 3.573 1.00 45.25 C +ATOM 451 CG GLN A 53 -51.624 -55.467 2.860 1.00 47.48 C +ATOM 452 CD GLN A 53 -51.635 -55.635 1.357 1.00 54.28 C +ATOM 453 OE1 GLN A 53 -52.494 -55.089 0.666 1.00 63.76 O +ATOM 454 NE2 GLN A 53 -50.686 -56.405 0.842 1.00 54.67 N +ATOM 3494 H GLN A 53 -50.356 -57.143 5.445 1.00 20.00 H +ATOM 3495 HA GLN A 53 -52.882 -55.551 5.290 1.00 20.00 H +ATOM 3496 HB2 GLN A 53 -51.618 -57.544 3.369 1.00 20.00 H +ATOM 3497 HB3 GLN A 53 -53.250 -56.823 3.165 1.00 20.00 H +ATOM 3498 HG2 GLN A 53 -52.196 -54.564 3.120 1.00 20.00 H +ATOM 3499 HG3 GLN A 53 -50.583 -55.352 3.197 1.00 20.00 H +ATOM 3500 HE21 GLN A 53 -50.649 -56.561 -0.145 1.00 20.00 H +ATOM 3501 HE22 GLN A 53 -50.007 -56.830 1.441 1.00 20.00 H +ATOM 455 N ARG A 54 -53.997 -57.289 6.688 1.00 44.18 N +ATOM 456 CA ARG A 54 -54.701 -58.310 7.455 1.00 43.28 C +ATOM 457 C ARG A 54 -55.684 -59.096 6.600 1.00 43.22 C +ATOM 458 O ARG A 54 -55.939 -60.272 6.879 1.00 40.41 O +ATOM 459 CB ARG A 54 -55.422 -57.665 8.635 1.00 46.36 C +ATOM 460 CG ARG A 54 -54.485 -57.095 9.685 1.00 51.02 C +ATOM 461 CD ARG A 54 -55.194 -56.096 10.582 1.00 46.57 C +ATOM 462 NE ARG A 54 -55.442 -54.828 9.903 1.00 47.95 N +ATOM 463 CZ ARG A 54 -56.206 -53.856 10.391 1.00 49.01 C +ATOM 464 NH1 ARG A 54 -56.805 -54.006 11.564 1.00 44.30 N +ATOM 465 NH2 ARG A 54 -56.376 -52.735 9.703 1.00 48.89 N +ATOM 3502 H ARG A 54 -54.152 -56.322 6.891 1.00 20.00 H +ATOM 3503 HA ARG A 54 -53.963 -59.019 7.858 1.00 20.00 H +ATOM 3504 HB2 ARG A 54 -56.053 -56.849 8.253 1.00 20.00 H +ATOM 3505 HB3 ARG A 54 -56.057 -58.426 9.112 1.00 20.00 H +ATOM 3506 HG2 ARG A 54 -54.098 -57.918 10.303 1.00 20.00 H +ATOM 3507 HG3 ARG A 54 -53.648 -56.591 9.181 1.00 20.00 H +ATOM 3508 HD2 ARG A 54 -56.157 -56.524 10.898 1.00 20.00 H +ATOM 3509 HD3 ARG A 54 -54.569 -55.908 11.467 1.00 20.00 H +ATOM 3510 HE ARG A 54 -55.009 -54.681 9.014 1.00 20.00 H +ATOM 3511 HH11 ARG A 54 -57.383 -53.275 11.927 1.00 20.00 H +ATOM 3512 HH12 ARG A 54 -56.679 -54.850 12.085 1.00 20.00 H +ATOM 3513 HH21 ARG A 54 -56.954 -52.006 10.069 1.00 20.00 H +ATOM 3514 HH22 ARG A 54 -55.926 -52.618 8.818 1.00 20.00 H +ATOM 466 N GLN A 55 -56.234 -58.483 5.551 1.00 41.42 N +ATOM 467 CA GLN A 55 -57.235 -59.185 4.757 1.00 47.46 C +ATOM 468 C GLN A 55 -56.630 -60.294 3.904 1.00 49.21 C +ATOM 469 O GLN A 55 -57.374 -61.137 3.393 1.00 42.64 O +ATOM 470 CB GLN A 55 -58.001 -58.201 3.869 1.00 47.87 C +ATOM 471 CG GLN A 55 -57.247 -57.750 2.633 1.00 52.01 C +ATOM 472 CD GLN A 55 -56.247 -56.649 2.918 1.00 55.22 C +ATOM 473 OE1 GLN A 55 -55.920 -56.365 4.073 1.00 55.85 O +ATOM 474 NE2 GLN A 55 -55.755 -56.019 1.861 1.00 52.26 N +ATOM 3515 H GLN A 55 -55.962 -57.551 5.311 1.00 20.00 H +ATOM 3516 HA GLN A 55 -57.960 -59.649 5.441 1.00 20.00 H +ATOM 3517 HB2 GLN A 55 -58.934 -58.686 3.545 1.00 20.00 H +ATOM 3518 HB3 GLN A 55 -58.240 -57.311 4.469 1.00 20.00 H +ATOM 3519 HG2 GLN A 55 -56.708 -58.614 2.217 1.00 20.00 H +ATOM 3520 HG3 GLN A 55 -57.974 -57.381 1.895 1.00 20.00 H +ATOM 3521 HE21 GLN A 55 -55.091 -55.281 1.983 1.00 20.00 H +ATOM 3522 HE22 GLN A 55 -56.048 -56.281 0.942 1.00 20.00 H +ATOM 475 N LEU A 56 -55.310 -60.316 3.740 1.00 47.97 N +ATOM 476 CA LEU A 56 -54.642 -61.370 2.988 1.00 47.08 C +ATOM 477 C LEU A 56 -54.132 -62.503 3.868 1.00 50.69 C +ATOM 478 O LEU A 56 -53.494 -63.426 3.353 1.00 52.73 O +ATOM 479 CB LEU A 56 -53.468 -60.799 2.185 1.00 45.72 C +ATOM 480 CG LEU A 56 -53.724 -59.713 1.141 1.00 47.51 C +ATOM 481 CD1 LEU A 56 -52.466 -59.480 0.317 1.00 49.76 C +ATOM 482 CD2 LEU A 56 -54.896 -60.084 0.248 1.00 51.97 C +ATOM 3523 H LEU A 56 -54.759 -59.586 4.146 1.00 20.00 H +ATOM 3524 HA LEU A 56 -55.359 -61.798 2.272 1.00 20.00 H +ATOM 3525 HB2 LEU A 56 -52.757 -60.381 2.913 1.00 20.00 H +ATOM 3526 HB3 LEU A 56 -53.000 -61.644 1.659 1.00 20.00 H +ATOM 3527 HG LEU A 56 -53.971 -58.779 1.668 1.00 20.00 H +ATOM 3528 HD11 LEU A 56 -52.657 -58.697 -0.432 1.00 20.00 H +ATOM 3529 HD12 LEU A 56 -51.648 -59.161 0.979 1.00 20.00 H +ATOM 3530 HD13 LEU A 56 -52.183 -60.413 -0.192 1.00 20.00 H +ATOM 3531 HD21 LEU A 56 -55.059 -59.288 -0.493 1.00 20.00 H +ATOM 3532 HD22 LEU A 56 -54.677 -61.029 -0.271 1.00 20.00 H +ATOM 3533 HD23 LEU A 56 -55.801 -60.204 0.862 1.00 20.00 H +ATOM 483 N SER A 57 -54.391 -62.464 5.169 1.00 48.18 N +ATOM 484 CA SER A 57 -53.883 -63.471 6.091 1.00 49.81 C +ATOM 485 C SER A 57 -55.026 -64.351 6.574 1.00 50.11 C +ATOM 486 O SER A 57 -55.944 -63.870 7.245 1.00 52.19 O +ATOM 487 CB SER A 57 -53.175 -62.826 7.280 1.00 46.28 C +ATOM 488 OG SER A 57 -52.932 -63.797 8.279 1.00 43.05 O +ATOM 3534 H SER A 57 -54.953 -61.719 5.528 1.00 20.00 H +ATOM 3535 HA SER A 57 -53.157 -64.108 5.564 1.00 20.00 H +ATOM 3536 HB2 SER A 57 -52.218 -62.398 6.947 1.00 20.00 H +ATOM 3537 HB3 SER A 57 -53.809 -62.028 7.693 1.00 20.00 H +ATOM 3538 HG SER A 57 -52.833 -63.368 9.121 1.00 20.00 H +ATOM 489 N SER A 58 -54.950 -65.642 6.251 1.00 49.32 N +ATOM 490 CA SER A 58 -55.974 -66.585 6.677 1.00 50.61 C +ATOM 491 C SER A 58 -55.940 -66.852 8.176 1.00 49.34 C +ATOM 492 O SER A 58 -56.924 -67.366 8.718 1.00 47.67 O +ATOM 493 CB SER A 58 -55.816 -67.899 5.914 1.00 54.70 C +ATOM 494 OG SER A 58 -54.546 -68.480 6.168 1.00 54.54 O +ATOM 3539 H SER A 58 -54.177 -65.968 5.707 1.00 20.00 H +ATOM 3540 HA SER A 58 -56.962 -66.169 6.430 1.00 20.00 H +ATOM 3541 HB2 SER A 58 -56.603 -68.598 6.233 1.00 20.00 H +ATOM 3542 HB3 SER A 58 -55.914 -67.704 4.836 1.00 20.00 H +ATOM 3543 HG SER A 58 -54.539 -68.858 7.040 1.00 20.00 H +ATOM 495 N THR A 59 -54.841 -66.525 8.855 1.00 42.81 N +ATOM 496 CA THR A 59 -54.704 -66.775 10.284 1.00 43.97 C +ATOM 497 C THR A 59 -54.945 -65.538 11.140 1.00 46.59 C +ATOM 498 O THR A 59 -54.773 -65.602 12.361 1.00 49.69 O +ATOM 499 CB THR A 59 -53.315 -67.354 10.589 1.00 47.71 C +ATOM 500 OG1 THR A 59 -52.325 -66.652 9.827 1.00 47.50 O +ATOM 501 CG2 THR A 59 -53.273 -68.834 10.237 1.00 46.56 C +ATOM 3544 H THR A 59 -54.083 -66.093 8.366 1.00 20.00 H +ATOM 3545 HA THR A 59 -55.447 -67.531 10.577 1.00 20.00 H +ATOM 3546 HB THR A 59 -53.114 -67.239 11.664 1.00 20.00 H +ATOM 3547 HG1 THR A 59 -52.075 -65.859 10.286 1.00 20.00 H +ATOM 3548 HG21 THR A 59 -52.274 -69.236 10.460 1.00 20.00 H +ATOM 3549 HG22 THR A 59 -54.026 -69.373 10.830 1.00 20.00 H +ATOM 3550 HG23 THR A 59 -53.489 -68.962 9.166 1.00 20.00 H +ATOM 502 N TYR A 60 -55.345 -64.425 10.536 1.00 48.16 N +ATOM 503 CA TYR A 60 -55.605 -63.210 11.295 1.00 45.92 C +ATOM 504 C TYR A 60 -56.870 -63.355 12.131 1.00 50.50 C +ATOM 505 O TYR A 60 -57.869 -63.924 11.682 1.00 44.31 O +ATOM 506 CB TYR A 60 -55.733 -62.016 10.347 1.00 46.73 C +ATOM 507 CG TYR A 60 -56.384 -60.794 10.958 1.00 48.55 C +ATOM 508 CD1 TYR A 60 -55.680 -59.970 11.825 1.00 50.27 C +ATOM 509 CD2 TYR A 60 -57.696 -60.451 10.649 1.00 51.36 C +ATOM 510 CE1 TYR A 60 -56.266 -58.851 12.381 1.00 48.37 C +ATOM 511 CE2 TYR A 60 -58.292 -59.330 11.201 1.00 50.35 C +ATOM 512 CZ TYR A 60 -57.570 -58.532 12.065 1.00 48.39 C +ATOM 513 OH TYR A 60 -58.141 -57.411 12.624 1.00 46.13 O +ATOM 3551 H TYR A 60 -55.470 -64.421 9.544 1.00 20.00 H +ATOM 3552 HA TYR A 60 -54.761 -63.021 11.975 1.00 20.00 H +ATOM 3553 HB2 TYR A 60 -54.724 -61.735 10.010 1.00 20.00 H +ATOM 3554 HB3 TYR A 60 -56.335 -62.328 9.481 1.00 20.00 H +ATOM 3555 HD1 TYR A 60 -54.655 -60.209 12.069 1.00 20.00 H +ATOM 3556 HD2 TYR A 60 -58.260 -61.070 9.967 1.00 20.00 H +ATOM 3557 HE1 TYR A 60 -55.705 -58.227 13.061 1.00 20.00 H +ATOM 3558 HE2 TYR A 60 -59.314 -59.082 10.957 1.00 20.00 H +ATOM 3559 HH TYR A 60 -59.009 -57.282 12.259 1.00 20.00 H +ATOM 514 N ARG A 61 -56.824 -62.837 13.358 1.00 48.57 N +ATOM 515 CA ARG A 61 -57.989 -62.798 14.235 1.00 50.59 C +ATOM 516 C ARG A 61 -58.112 -61.405 14.832 1.00 48.23 C +ATOM 517 O ARG A 61 -57.197 -60.933 15.515 1.00 40.49 O +ATOM 518 CB ARG A 61 -57.900 -63.857 15.336 1.00 49.19 C +ATOM 519 CG ARG A 61 -57.932 -65.286 14.804 1.00 51.18 C +ATOM 520 CD ARG A 61 -58.039 -66.307 15.924 1.00 56.84 C +ATOM 521 NE ARG A 61 -57.634 -67.640 15.484 1.00 57.99 N +ATOM 522 CZ ARG A 61 -58.410 -68.717 15.523 1.00 54.97 C +ATOM 523 NH1 ARG A 61 -59.646 -68.633 15.991 1.00 59.10 N +ATOM 524 NH2 ARG A 61 -57.942 -69.884 15.103 1.00 51.16 N +ATOM 3560 H ARG A 61 -55.959 -62.461 13.690 1.00 20.00 H +ATOM 3561 HA ARG A 61 -58.892 -62.998 13.640 1.00 20.00 H +ATOM 3562 HB2 ARG A 61 -56.959 -63.710 15.886 1.00 20.00 H +ATOM 3563 HB3 ARG A 61 -58.750 -63.721 16.021 1.00 20.00 H +ATOM 3564 HG2 ARG A 61 -58.800 -65.398 14.137 1.00 20.00 H +ATOM 3565 HG3 ARG A 61 -57.008 -65.475 14.238 1.00 20.00 H +ATOM 3566 HD2 ARG A 61 -57.389 -65.994 16.755 1.00 20.00 H +ATOM 3567 HD3 ARG A 61 -59.082 -66.348 16.270 1.00 20.00 H +ATOM 3568 HE ARG A 61 -56.706 -67.749 15.128 1.00 20.00 H +ATOM 3569 HH11 ARG A 61 -60.224 -69.449 16.027 1.00 20.00 H +ATOM 3570 HH12 ARG A 61 -60.002 -67.754 16.309 1.00 20.00 H +ATOM 3571 HH21 ARG A 61 -58.522 -70.698 15.140 1.00 20.00 H +ATOM 3572 HH22 ARG A 61 -57.009 -69.951 14.749 1.00 20.00 H +ATOM 525 N ASP A 62 -59.241 -60.753 14.562 1.00 43.61 N +ATOM 526 CA ASP A 62 -59.491 -59.396 15.031 1.00 46.07 C +ATOM 527 C ASP A 62 -59.889 -59.424 16.501 1.00 47.34 C +ATOM 528 O ASP A 62 -60.880 -60.064 16.865 1.00 47.68 O +ATOM 529 CB ASP A 62 -60.590 -58.763 14.176 1.00 47.49 C +ATOM 530 CG ASP A 62 -60.807 -57.287 14.471 1.00 50.90 C +ATOM 531 OD1 ASP A 62 -60.238 -56.756 15.450 1.00 52.49 O +ATOM 532 OD2 ASP A 62 -61.556 -56.648 13.703 1.00 54.13 O +ATOM 3573 H ASP A 62 -59.943 -61.211 14.017 1.00 20.00 H +ATOM 3574 HA ASP A 62 -58.575 -58.796 14.926 1.00 20.00 H +ATOM 3575 HB2 ASP A 62 -60.313 -58.870 13.117 1.00 20.00 H +ATOM 3576 HB3 ASP A 62 -61.532 -59.299 14.365 1.00 20.00 H +ATOM 533 N LEU A 63 -59.120 -58.732 17.349 1.00 46.48 N +ATOM 534 CA LEU A 63 -59.461 -58.639 18.764 1.00 42.35 C +ATOM 535 C LEU A 63 -60.504 -57.566 19.052 1.00 49.92 C +ATOM 536 O LEU A 63 -60.984 -57.482 20.189 1.00 48.68 O +ATOM 537 CB LEU A 63 -58.198 -58.388 19.596 1.00 44.90 C +ATOM 538 CG LEU A 63 -57.362 -59.618 19.961 1.00 42.51 C +ATOM 539 CD1 LEU A 63 -55.950 -59.214 20.383 1.00 45.54 C +ATOM 540 CD2 LEU A 63 -58.045 -60.407 21.066 1.00 41.04 C +ATOM 3577 H LEU A 63 -58.300 -58.272 17.008 1.00 20.00 H +ATOM 3578 HA LEU A 63 -59.881 -59.604 19.084 1.00 20.00 H +ATOM 3579 HB2 LEU A 63 -57.553 -57.703 19.025 1.00 20.00 H +ATOM 3580 HB3 LEU A 63 -58.507 -57.904 20.534 1.00 20.00 H +ATOM 3581 HG LEU A 63 -57.286 -60.260 19.071 1.00 20.00 H +ATOM 3582 HD11 LEU A 63 -55.372 -60.114 20.639 1.00 20.00 H +ATOM 3583 HD12 LEU A 63 -55.457 -58.685 19.554 1.00 20.00 H +ATOM 3584 HD13 LEU A 63 -56.005 -58.552 21.260 1.00 20.00 H +ATOM 3585 HD21 LEU A 63 -57.436 -61.287 21.319 1.00 20.00 H +ATOM 3586 HD22 LEU A 63 -58.157 -59.770 21.956 1.00 20.00 H +ATOM 3587 HD23 LEU A 63 -59.037 -60.735 20.723 1.00 20.00 H +ATOM 541 N ARG A 64 -60.859 -56.752 18.053 1.00 62.75 N +ATOM 542 CA ARG A 64 -61.970 -55.801 18.137 1.00 54.71 C +ATOM 543 C ARG A 64 -61.781 -54.816 19.293 1.00 56.88 C +ATOM 544 O ARG A 64 -62.630 -54.674 20.176 1.00 55.70 O +ATOM 545 CB ARG A 64 -63.312 -56.537 18.247 1.00 53.58 C +ATOM 546 CG ARG A 64 -63.645 -57.342 17.008 1.00 50.65 C +ATOM 547 CD ARG A 64 -64.951 -58.104 17.141 1.00 59.28 C +ATOM 548 NE ARG A 64 -65.015 -58.929 18.344 1.00 63.13 N +ATOM 549 CZ ARG A 64 -65.992 -58.853 19.242 1.00 66.84 C +ATOM 550 NH1 ARG A 64 -65.975 -59.637 20.311 1.00 70.70 N +ATOM 551 NH2 ARG A 64 -66.995 -58.003 19.061 1.00 64.88 N +ATOM 3588 H ARG A 64 -60.337 -56.795 17.201 1.00 20.00 H +ATOM 3589 HA ARG A 64 -61.992 -55.215 17.206 1.00 20.00 H +ATOM 3590 HB2 ARG A 64 -63.268 -57.220 19.108 1.00 20.00 H +ATOM 3591 HB3 ARG A 64 -64.108 -55.794 18.408 1.00 20.00 H +ATOM 3592 HG2 ARG A 64 -63.723 -56.655 16.152 1.00 20.00 H +ATOM 3593 HG3 ARG A 64 -62.834 -58.062 16.827 1.00 20.00 H +ATOM 3594 HD2 ARG A 64 -65.778 -57.379 17.170 1.00 20.00 H +ATOM 3595 HD3 ARG A 64 -65.066 -58.757 16.263 1.00 20.00 H +ATOM 3596 HE ARG A 64 -64.281 -59.590 18.501 1.00 20.00 H +ATOM 3597 HH11 ARG A 64 -66.717 -59.587 20.979 1.00 20.00 H +ATOM 3598 HH12 ARG A 64 -65.220 -60.278 20.449 1.00 20.00 H +ATOM 3599 HH21 ARG A 64 -67.736 -57.955 19.730 1.00 20.00 H +ATOM 3600 HH22 ARG A 64 -67.009 -57.411 18.255 1.00 20.00 H +ATOM 552 N LYS A 65 -60.642 -54.126 19.264 1.00 55.67 N +ATOM 553 CA LYS A 65 -60.322 -53.133 20.281 1.00 55.39 C +ATOM 554 C LYS A 65 -59.197 -52.254 19.761 1.00 51.35 C +ATOM 555 O LYS A 65 -58.177 -52.766 19.292 1.00 52.21 O +ATOM 556 CB LYS A 65 -59.920 -53.803 21.600 1.00 62.54 C +ATOM 557 CG LYS A 65 -59.433 -52.841 22.679 1.00 62.65 C +ATOM 558 CD LYS A 65 -59.489 -53.491 24.051 1.00 62.63 C +ATOM 559 CE LYS A 65 -60.903 -53.472 24.612 0.00 64.22 C +ATOM 560 NZ LYS A 65 -61.330 -52.083 24.941 0.00 65.57 N +ATOM 3601 H LYS A 65 -59.990 -54.294 18.525 1.00 20.00 H +ATOM 3602 HA LYS A 65 -61.204 -52.502 20.466 1.00 20.00 H +ATOM 3603 HB2 LYS A 65 -60.795 -54.343 21.991 1.00 20.00 H +ATOM 3604 HB3 LYS A 65 -59.112 -54.519 21.389 1.00 20.00 H +ATOM 3605 HG2 LYS A 65 -58.395 -52.550 22.460 1.00 20.00 H +ATOM 3606 HG3 LYS A 65 -60.072 -51.946 22.678 1.00 20.00 H +ATOM 3607 HD2 LYS A 65 -59.150 -54.534 23.968 1.00 20.00 H +ATOM 3608 HD3 LYS A 65 -58.824 -52.943 24.735 1.00 20.00 H +ATOM 3609 HE2 LYS A 65 -61.592 -53.892 23.865 0.00 20.00 H +ATOM 3610 HE3 LYS A 65 -60.936 -54.084 25.525 0.00 20.00 H +ATOM 3611 HZ1 LYS A 65 -61.976 -52.104 25.704 0.00 20.00 H +ATOM 3612 HZ2 LYS A 65 -60.530 -51.540 25.197 0.00 20.00 H +ATOM 3613 HZ3 LYS A 65 -61.770 -51.672 24.143 0.00 20.00 H +ATOM 561 N GLY A 66 -59.390 -50.939 19.836 1.00 49.30 N +ATOM 562 CA GLY A 66 -58.365 -50.017 19.407 1.00 53.80 C +ATOM 563 C GLY A 66 -57.312 -49.789 20.473 1.00 55.90 C +ATOM 564 O GLY A 66 -57.447 -50.194 21.627 1.00 53.04 O +ATOM 3614 H GLY A 66 -60.255 -50.586 20.194 1.00 20.00 H +ATOM 3615 HA2 GLY A 66 -57.877 -50.424 18.509 1.00 20.00 H +ATOM 3616 HA3 GLY A 66 -58.836 -49.053 19.163 1.00 20.00 H +ATOM 565 N VAL A 67 -56.229 -49.137 20.066 1.00 55.85 N +ATOM 566 CA VAL A 67 -55.183 -48.737 21.000 1.00 53.38 C +ATOM 567 C VAL A 67 -54.548 -47.455 20.482 1.00 54.17 C +ATOM 568 O VAL A 67 -54.338 -47.288 19.277 1.00 54.36 O +ATOM 569 CB VAL A 67 -54.142 -49.860 21.211 1.00 54.01 C +ATOM 570 CG1 VAL A 67 -53.456 -50.226 19.904 1.00 53.71 C +ATOM 571 CG2 VAL A 67 -53.120 -49.455 22.274 1.00 54.93 C +ATOM 3617 H VAL A 67 -56.128 -48.915 19.096 1.00 20.00 H +ATOM 3618 HA VAL A 67 -55.643 -48.519 21.975 1.00 20.00 H +ATOM 3619 HB VAL A 67 -54.677 -50.749 21.576 1.00 20.00 H +ATOM 3620 HG11 VAL A 67 -52.723 -51.026 20.086 1.00 20.00 H +ATOM 3621 HG12 VAL A 67 -54.208 -50.575 19.181 1.00 20.00 H +ATOM 3622 HG13 VAL A 67 -52.942 -49.342 19.500 1.00 20.00 H +ATOM 3623 HG21 VAL A 67 -52.389 -50.266 22.409 1.00 20.00 H +ATOM 3624 HG22 VAL A 67 -52.598 -48.542 21.952 1.00 20.00 H +ATOM 3625 HG23 VAL A 67 -53.637 -49.265 23.226 1.00 20.00 H +ATOM 572 N TYR A 68 -54.273 -46.537 21.403 1.00 56.01 N +ATOM 573 CA TYR A 68 -53.693 -45.240 21.085 1.00 59.40 C +ATOM 574 C TYR A 68 -52.448 -45.060 21.939 1.00 57.63 C +ATOM 575 O TYR A 68 -52.528 -45.138 23.170 1.00 55.68 O +ATOM 576 CB TYR A 68 -54.709 -44.119 21.331 1.00 63.89 C +ATOM 577 CG TYR A 68 -54.131 -42.723 21.336 1.00 69.11 C +ATOM 578 CD1 TYR A 68 -53.418 -42.239 20.249 1.00 70.01 C +ATOM 579 CD2 TYR A 68 -54.321 -41.879 22.422 1.00 66.23 C +ATOM 580 CE1 TYR A 68 -52.895 -40.958 20.250 1.00 68.70 C +ATOM 581 CE2 TYR A 68 -53.805 -40.597 22.430 1.00 68.45 C +ATOM 582 CZ TYR A 68 -53.091 -40.141 21.341 1.00 70.91 C +ATOM 583 OH TYR A 68 -52.571 -38.864 21.344 1.00 75.76 O +ATOM 3626 H TYR A 68 -54.474 -46.747 22.360 1.00 20.00 H +ATOM 3627 HA TYR A 68 -53.399 -45.219 20.025 1.00 20.00 H +ATOM 3628 HB2 TYR A 68 -55.471 -44.170 20.540 1.00 20.00 H +ATOM 3629 HB3 TYR A 68 -55.182 -44.296 22.308 1.00 20.00 H +ATOM 3630 HD1 TYR A 68 -53.269 -42.873 19.387 1.00 20.00 H +ATOM 3631 HD2 TYR A 68 -54.882 -42.230 23.275 1.00 20.00 H +ATOM 3632 HE1 TYR A 68 -52.335 -40.600 19.399 1.00 20.00 H +ATOM 3633 HE2 TYR A 68 -53.960 -39.955 23.285 1.00 20.00 H +ATOM 3634 HH TYR A 68 -52.792 -38.434 22.162 1.00 20.00 H +ATOM 584 N VAL A 69 -51.312 -44.841 21.296 1.00 59.68 N +ATOM 585 CA VAL A 69 -50.017 -44.784 21.960 1.00 58.49 C +ATOM 586 C VAL A 69 -49.352 -43.458 21.616 1.00 55.65 C +ATOM 587 O VAL A 69 -48.801 -43.292 20.526 1.00 53.85 O +ATOM 588 CB VAL A 69 -49.125 -45.970 21.562 1.00 59.87 C +ATOM 589 CG1 VAL A 69 -47.764 -45.855 22.238 1.00 59.38 C +ATOM 590 CG2 VAL A 69 -49.793 -47.284 21.923 1.00 57.05 C +ATOM 3635 H VAL A 69 -51.345 -44.708 20.305 1.00 20.00 H +ATOM 3636 HA VAL A 69 -50.169 -44.821 23.049 1.00 20.00 H +ATOM 3637 HB VAL A 69 -48.977 -45.941 20.472 1.00 20.00 H +ATOM 3638 HG11 VAL A 69 -47.135 -46.709 21.945 1.00 20.00 H +ATOM 3639 HG12 VAL A 69 -47.278 -44.918 21.927 1.00 20.00 H +ATOM 3640 HG13 VAL A 69 -47.896 -45.854 23.330 1.00 20.00 H +ATOM 3641 HG21 VAL A 69 -49.140 -48.120 21.631 1.00 20.00 H +ATOM 3642 HG22 VAL A 69 -49.970 -47.319 23.008 1.00 20.00 H +ATOM 3643 HG23 VAL A 69 -50.753 -47.365 21.392 1.00 20.00 H +ATOM 591 N PRO A 70 -49.388 -42.484 22.521 1.00 55.26 N +ATOM 592 CA PRO A 70 -48.608 -41.260 22.327 1.00 58.22 C +ATOM 593 C PRO A 70 -47.233 -41.359 22.968 1.00 60.31 C +ATOM 594 O PRO A 70 -47.047 -41.956 24.031 1.00 59.37 O +ATOM 595 CB PRO A 70 -49.463 -40.197 23.029 1.00 55.29 C +ATOM 596 CG PRO A 70 -50.101 -40.949 24.148 1.00 57.14 C +ATOM 597 CD PRO A 70 -50.335 -42.357 23.641 1.00 59.94 C +ATOM 3644 HA PRO A 70 -48.512 -41.019 21.258 1.00 20.00 H +ATOM 3645 HB2 PRO A 70 -48.836 -39.378 23.412 1.00 20.00 H +ATOM 3646 HB3 PRO A 70 -50.222 -39.789 22.346 1.00 20.00 H +ATOM 3647 HG2 PRO A 70 -49.435 -40.966 25.023 1.00 20.00 H +ATOM 3648 HG3 PRO A 70 -51.057 -40.481 24.424 1.00 20.00 H +ATOM 3649 HD2 PRO A 70 -50.118 -43.098 24.425 1.00 20.00 H +ATOM 3650 HD3 PRO A 70 -51.372 -42.482 23.295 1.00 20.00 H +ATOM 598 N TYR A 71 -46.249 -40.785 22.290 1.00 59.80 N +ATOM 599 CA TYR A 71 -44.916 -40.611 22.842 1.00 54.35 C +ATOM 600 C TYR A 71 -44.649 -39.119 23.002 1.00 57.97 C +ATOM 601 O TYR A 71 -45.493 -38.276 22.681 1.00 55.27 O +ATOM 602 CB TYR A 71 -43.855 -41.266 21.954 1.00 51.43 C +ATOM 603 CG TYR A 71 -44.101 -42.724 21.634 1.00 57.47 C +ATOM 604 CD1 TYR A 71 -43.969 -43.706 22.606 1.00 61.04 C +ATOM 605 CD2 TYR A 71 -44.438 -43.120 20.348 1.00 60.74 C +ATOM 606 CE1 TYR A 71 -44.184 -45.045 22.306 1.00 62.63 C +ATOM 607 CE2 TYR A 71 -44.654 -44.451 20.039 1.00 64.72 C +ATOM 608 CZ TYR A 71 -44.526 -45.410 21.020 1.00 68.48 C +ATOM 609 OH TYR A 71 -44.741 -46.735 20.710 1.00 72.90 O +ATOM 3651 H TYR A 71 -46.431 -40.459 21.362 1.00 20.00 H +ATOM 3652 HA TYR A 71 -44.871 -41.079 23.836 1.00 20.00 H +ATOM 3653 HB2 TYR A 71 -43.814 -40.711 21.005 1.00 20.00 H +ATOM 3654 HB3 TYR A 71 -42.885 -41.188 22.467 1.00 20.00 H +ATOM 3655 HD1 TYR A 71 -43.695 -43.424 23.612 1.00 20.00 H +ATOM 3656 HD2 TYR A 71 -44.534 -42.374 19.573 1.00 20.00 H +ATOM 3657 HE1 TYR A 71 -44.084 -45.797 23.075 1.00 20.00 H +ATOM 3658 HE2 TYR A 71 -44.922 -44.737 19.033 1.00 20.00 H +ATOM 3659 HH TYR A 71 -44.615 -47.267 21.487 1.00 20.00 H +ATOM 610 N THR A 72 -43.456 -38.792 23.501 1.00 57.59 N +ATOM 611 CA THR A 72 -43.103 -37.387 23.669 1.00 57.71 C +ATOM 612 C THR A 72 -43.055 -36.679 22.321 1.00 57.24 C +ATOM 613 O THR A 72 -43.607 -35.585 22.159 1.00 60.44 O +ATOM 614 CB THR A 72 -41.765 -37.267 24.398 1.00 58.08 C +ATOM 615 OG1 THR A 72 -41.807 -38.033 25.608 0.00 57.32 O +ATOM 616 CG2 THR A 72 -41.490 -35.815 24.748 0.00 57.42 C +ATOM 3660 H THR A 72 -42.806 -39.507 23.759 1.00 20.00 H +ATOM 3661 HA THR A 72 -43.871 -36.897 24.285 1.00 20.00 H +ATOM 3662 HB THR A 72 -40.965 -37.637 23.740 1.00 20.00 H +ATOM 3663 HG1 THR A 72 -42.711 -38.171 25.865 0.00 20.00 H +ATOM 3664 HG21 THR A 72 -40.526 -35.740 25.272 0.00 20.00 H +ATOM 3665 HG22 THR A 72 -41.454 -35.216 23.826 0.00 20.00 H +ATOM 3666 HG23 THR A 72 -42.292 -35.437 25.400 0.00 20.00 H +ATOM 617 N GLN A 73 -42.406 -37.297 21.338 1.00 58.43 N +ATOM 618 CA GLN A 73 -42.353 -36.784 19.970 1.00 62.80 C +ATOM 619 C GLN A 73 -42.828 -37.908 19.052 1.00 66.08 C +ATOM 620 O GLN A 73 -42.047 -38.792 18.686 1.00 73.18 O +ATOM 621 CB GLN A 73 -40.948 -36.311 19.610 1.00 66.64 C +ATOM 622 CG GLN A 73 -40.838 -35.663 18.241 0.00 64.59 C +ATOM 623 CD GLN A 73 -39.479 -35.035 17.996 0.00 64.71 C +ATOM 624 OE1 GLN A 73 -39.345 -34.090 17.215 0.00 65.05 O +ATOM 625 NE2 GLN A 73 -38.460 -35.563 18.662 0.00 65.06 N +ATOM 3667 H GLN A 73 -41.932 -38.153 21.545 1.00 20.00 H +ATOM 3668 HA GLN A 73 -43.045 -35.935 19.871 1.00 20.00 H +ATOM 3669 HB2 GLN A 73 -40.627 -35.578 20.365 1.00 20.00 H +ATOM 3670 HB3 GLN A 73 -40.275 -37.181 19.635 1.00 20.00 H +ATOM 3671 HG2 GLN A 73 -41.014 -36.431 17.473 0.00 20.00 H +ATOM 3672 HG3 GLN A 73 -41.607 -34.880 18.160 0.00 20.00 H +ATOM 3673 HE21 GLN A 73 -37.538 -35.195 18.539 0.00 20.00 H +ATOM 3674 HE22 GLN A 73 -38.614 -36.330 19.285 0.00 20.00 H +ATOM 626 N GLY A 74 -44.111 -37.884 18.700 1.00 61.82 N +ATOM 627 CA GLY A 74 -44.687 -38.923 17.869 1.00 60.75 C +ATOM 628 C GLY A 74 -45.830 -39.663 18.536 1.00 59.80 C +ATOM 629 O GLY A 74 -45.951 -39.659 19.765 1.00 57.38 O +ATOM 3675 H GLY A 74 -44.691 -37.133 19.016 1.00 20.00 H +ATOM 3676 HA2 GLY A 74 -45.063 -38.461 16.944 1.00 20.00 H +ATOM 3677 HA3 GLY A 74 -43.898 -39.649 17.622 1.00 20.00 H +ATOM 630 N LYS A 75 -46.675 -40.305 17.733 1.00 62.25 N +ATOM 631 CA LYS A 75 -47.818 -41.045 18.252 1.00 56.32 C +ATOM 632 C LYS A 75 -48.345 -41.958 17.157 1.00 53.10 C +ATOM 633 O LYS A 75 -48.112 -41.728 15.969 1.00 48.60 O +ATOM 634 CB LYS A 75 -48.924 -40.103 18.745 1.00 57.79 C +ATOM 635 CG LYS A 75 -49.549 -39.241 17.657 1.00 60.71 C +ATOM 636 CD LYS A 75 -50.616 -38.315 18.224 1.00 61.84 C +ATOM 637 CE LYS A 75 -51.231 -37.440 17.142 0.00 63.18 C +ATOM 638 NZ LYS A 75 -50.238 -36.514 16.528 0.00 64.61 N +ATOM 3678 H LYS A 75 -46.521 -40.279 16.745 1.00 20.00 H +ATOM 3679 HA LYS A 75 -47.493 -41.668 19.098 1.00 20.00 H +ATOM 3680 HB2 LYS A 75 -49.719 -40.714 19.199 1.00 20.00 H +ATOM 3681 HB3 LYS A 75 -48.493 -39.436 19.507 1.00 20.00 H +ATOM 3682 HG2 LYS A 75 -48.762 -38.634 17.186 1.00 20.00 H +ATOM 3683 HG3 LYS A 75 -50.008 -39.896 16.902 1.00 20.00 H +ATOM 3684 HD2 LYS A 75 -51.409 -38.923 18.684 1.00 20.00 H +ATOM 3685 HD3 LYS A 75 -50.159 -37.669 18.988 1.00 20.00 H +ATOM 3686 HE2 LYS A 75 -51.643 -38.089 16.355 0.00 20.00 H +ATOM 3687 HE3 LYS A 75 -52.041 -36.844 17.588 0.00 20.00 H +ATOM 3688 HZ1 LYS A 75 -50.532 -35.569 16.668 0.00 20.00 H +ATOM 3689 HZ2 LYS A 75 -49.345 -36.652 16.956 0.00 20.00 H +ATOM 3690 HZ3 LYS A 75 -50.171 -36.700 15.548 0.00 20.00 H +ATOM 639 N TRP A 76 -49.048 -43.009 17.573 1.00 54.21 N +ATOM 640 CA TRP A 76 -49.737 -43.858 16.611 1.00 54.11 C +ATOM 641 C TRP A 76 -50.996 -44.438 17.235 1.00 54.45 C +ATOM 642 O TRP A 76 -51.157 -44.475 18.458 1.00 54.40 O +ATOM 643 CB TRP A 76 -48.838 -44.983 16.068 1.00 56.22 C +ATOM 644 CG TRP A 76 -48.243 -45.902 17.097 1.00 52.16 C +ATOM 645 CD1 TRP A 76 -47.017 -45.788 17.677 1.00 53.45 C +ATOM 646 CD2 TRP A 76 -48.830 -47.097 17.636 1.00 53.70 C +ATOM 647 NE1 TRP A 76 -46.807 -46.822 18.554 1.00 56.59 N +ATOM 648 CE2 TRP A 76 -47.905 -47.640 18.548 1.00 53.56 C +ATOM 649 CE3 TRP A 76 -50.052 -47.754 17.443 1.00 54.98 C +ATOM 650 CZ2 TRP A 76 -48.159 -48.810 19.265 1.00 52.67 C +ATOM 651 CZ3 TRP A 76 -50.304 -48.915 18.159 1.00 53.45 C +ATOM 652 CH2 TRP A 76 -49.361 -49.431 19.057 1.00 55.79 C +ATOM 3691 H TRP A 76 -49.103 -43.216 18.550 1.00 20.00 H +ATOM 3692 HA TRP A 76 -50.043 -43.238 15.755 1.00 20.00 H +ATOM 3693 HB2 TRP A 76 -49.441 -45.593 15.379 1.00 20.00 H +ATOM 3694 HB3 TRP A 76 -48.010 -44.515 15.515 1.00 20.00 H +ATOM 3695 HD1 TRP A 76 -46.310 -44.996 17.476 1.00 20.00 H +ATOM 3696 HE1 TRP A 76 -45.985 -46.957 19.108 1.00 20.00 H +ATOM 3697 HE3 TRP A 76 -50.783 -47.364 16.750 1.00 20.00 H +ATOM 3698 HZ2 TRP A 76 -47.434 -49.211 19.958 1.00 20.00 H +ATOM 3699 HZ3 TRP A 76 -51.243 -49.430 18.022 1.00 20.00 H +ATOM 3700 HH2 TRP A 76 -49.587 -50.339 19.597 1.00 20.00 H +ATOM 653 N GLU A 77 -51.887 -44.891 16.360 1.00 57.41 N +ATOM 654 CA GLU A 77 -53.164 -45.471 16.732 1.00 54.38 C +ATOM 655 C GLU A 77 -53.363 -46.728 15.901 1.00 50.83 C +ATOM 656 O GLU A 77 -52.928 -46.797 14.748 1.00 49.16 O +ATOM 657 CB GLU A 77 -54.310 -44.470 16.499 1.00 62.74 C +ATOM 658 CG GLU A 77 -55.611 -44.775 17.229 1.00 72.39 C +ATOM 659 CD GLU A 77 -56.536 -43.572 17.248 1.00 74.92 C +ATOM 660 OE1 GLU A 77 -56.386 -42.693 16.373 1.00 76.65 O +ATOM 661 OE2 GLU A 77 -57.403 -43.494 18.143 1.00 76.67 O +ATOM 3701 H GLU A 77 -51.664 -44.829 15.387 1.00 20.00 H +ATOM 3702 HA GLU A 77 -53.151 -45.748 17.797 1.00 20.00 H +ATOM 3703 HB2 GLU A 77 -53.964 -43.478 16.825 1.00 20.00 H +ATOM 3704 HB3 GLU A 77 -54.525 -44.447 15.420 1.00 20.00 H +ATOM 3705 HG2 GLU A 77 -56.119 -45.608 16.721 1.00 20.00 H +ATOM 3706 HG3 GLU A 77 -55.380 -45.064 18.265 1.00 20.00 H +ATOM 662 N GLY A 78 -54.001 -47.733 16.490 1.00 50.61 N +ATOM 663 CA GLY A 78 -54.098 -48.990 15.778 1.00 53.94 C +ATOM 664 C GLY A 78 -55.207 -49.875 16.301 1.00 52.75 C +ATOM 665 O GLY A 78 -55.943 -49.519 17.222 1.00 48.52 O +ATOM 3707 H GLY A 78 -54.403 -47.625 17.399 1.00 20.00 H +ATOM 3708 HA2 GLY A 78 -54.289 -48.778 14.715 1.00 20.00 H +ATOM 3709 HA3 GLY A 78 -53.143 -49.526 15.880 1.00 20.00 H +ATOM 666 N GLU A 79 -55.301 -51.053 15.691 1.00 50.75 N +ATOM 667 CA GLU A 79 -56.344 -52.026 15.983 1.00 50.95 C +ATOM 668 C GLU A 79 -55.702 -53.330 16.435 1.00 49.07 C +ATOM 669 O GLU A 79 -54.820 -53.865 15.751 1.00 42.62 O +ATOM 670 CB GLU A 79 -57.226 -52.252 14.752 1.00 53.75 C +ATOM 671 CG GLU A 79 -57.609 -50.956 14.045 1.00 59.42 C +ATOM 672 CD GLU A 79 -58.586 -51.154 12.899 1.00 63.52 C +ATOM 673 OE1 GLU A 79 -58.751 -52.303 12.435 1.00 61.87 O +ATOM 674 OE2 GLU A 79 -59.195 -50.152 12.470 1.00 63.10 O +ATOM 3710 H GLU A 79 -54.620 -51.282 14.996 1.00 20.00 H +ATOM 3711 HA GLU A 79 -56.978 -51.648 16.799 1.00 20.00 H +ATOM 3712 HB2 GLU A 79 -56.679 -52.890 14.042 1.00 20.00 H +ATOM 3713 HB3 GLU A 79 -58.147 -52.763 15.070 1.00 20.00 H +ATOM 3714 HG2 GLU A 79 -58.069 -50.281 14.782 1.00 20.00 H +ATOM 3715 HG3 GLU A 79 -56.694 -50.494 13.646 1.00 20.00 H +ATOM 675 N LEU A 80 -56.149 -53.835 17.582 1.00 48.94 N +ATOM 676 CA LEU A 80 -55.545 -55.012 18.193 1.00 55.43 C +ATOM 677 C LEU A 80 -56.069 -56.298 17.565 1.00 70.15 C +ATOM 678 O LEU A 80 -57.247 -56.408 17.220 1.00 54.57 O +ATOM 679 CB LEU A 80 -55.813 -55.019 19.698 1.00 48.26 C +ATOM 680 CG LEU A 80 -55.111 -53.925 20.503 1.00 50.43 C +ATOM 681 CD1 LEU A 80 -55.540 -53.980 21.959 1.00 53.49 C +ATOM 682 CD2 LEU A 80 -53.603 -54.071 20.379 1.00 44.67 C +ATOM 3716 H LEU A 80 -56.922 -53.394 18.038 1.00 20.00 H +ATOM 3717 HA LEU A 80 -54.456 -54.976 18.041 1.00 20.00 H +ATOM 3718 HB2 LEU A 80 -56.897 -54.906 19.848 1.00 20.00 H +ATOM 3719 HB3 LEU A 80 -55.487 -55.992 20.094 1.00 20.00 H +ATOM 3720 HG LEU A 80 -55.403 -52.948 20.089 1.00 20.00 H +ATOM 3721 HD11 LEU A 80 -55.027 -53.188 22.523 1.00 20.00 H +ATOM 3722 HD12 LEU A 80 -56.628 -53.832 22.026 1.00 20.00 H +ATOM 3723 HD13 LEU A 80 -55.277 -54.961 22.382 1.00 20.00 H +ATOM 3724 HD21 LEU A 80 -53.108 -53.280 20.961 1.00 20.00 H +ATOM 3725 HD22 LEU A 80 -53.297 -55.055 20.764 1.00 20.00 H +ATOM 3726 HD23 LEU A 80 -53.312 -53.984 19.322 1.00 20.00 H +ATOM 683 N GLY A 81 -55.180 -57.273 17.428 1.00 47.45 N +ATOM 684 CA GLY A 81 -55.502 -58.556 16.851 1.00 46.61 C +ATOM 685 C GLY A 81 -54.357 -59.510 17.102 1.00 49.67 C +ATOM 686 O GLY A 81 -53.417 -59.196 17.833 1.00 48.97 O +ATOM 3727 H GLY A 81 -54.243 -57.111 17.739 1.00 20.00 H +ATOM 3728 HA2 GLY A 81 -56.418 -58.950 17.315 1.00 20.00 H +ATOM 3729 HA3 GLY A 81 -55.658 -58.444 15.768 1.00 20.00 H +ATOM 687 N THR A 82 -54.444 -60.694 16.498 1.00 48.31 N +ATOM 688 CA THR A 82 -53.372 -61.677 16.590 1.00 47.72 C +ATOM 689 C THR A 82 -53.083 -62.239 15.200 1.00 47.73 C +ATOM 690 O THR A 82 -53.929 -62.200 14.303 1.00 43.01 O +ATOM 691 CB THR A 82 -53.722 -62.811 17.581 1.00 47.43 C +ATOM 692 OG1 THR A 82 -54.783 -63.606 17.038 1.00 49.01 O +ATOM 693 CG2 THR A 82 -54.146 -62.246 18.944 1.00 49.20 C +ATOM 3730 H THR A 82 -55.264 -60.914 15.969 1.00 20.00 H +ATOM 3731 HA THR A 82 -52.461 -61.180 16.954 1.00 20.00 H +ATOM 3732 HB THR A 82 -52.826 -63.433 17.725 1.00 20.00 H +ATOM 3733 HG1 THR A 82 -55.118 -63.193 16.251 1.00 20.00 H +ATOM 3734 HG21 THR A 82 -54.388 -63.075 19.626 1.00 20.00 H +ATOM 3735 HG22 THR A 82 -53.322 -61.652 19.367 1.00 20.00 H +ATOM 3736 HG23 THR A 82 -55.031 -61.606 18.816 1.00 20.00 H +ATOM 694 N ASP A 83 -51.851 -62.708 15.011 1.00 44.63 N +ATOM 695 CA ASP A 83 -51.503 -63.502 13.837 1.00 49.64 C +ATOM 696 C ASP A 83 -50.328 -64.406 14.185 1.00 48.61 C +ATOM 697 O ASP A 83 -49.692 -64.256 15.230 1.00 54.04 O +ATOM 698 CB ASP A 83 -51.165 -62.630 12.622 1.00 50.46 C +ATOM 699 CG ASP A 83 -51.703 -63.221 11.325 1.00 47.00 C +ATOM 700 OD1 ASP A 83 -51.713 -64.466 11.208 1.00 40.75 O +ATOM 701 OD2 ASP A 83 -52.123 -62.457 10.429 1.00 44.83 O +ATOM 3737 H ASP A 83 -51.146 -62.511 15.692 1.00 20.00 H +ATOM 3738 HA ASP A 83 -52.359 -64.140 13.571 1.00 20.00 H +ATOM 3739 HB2 ASP A 83 -51.606 -61.633 12.767 1.00 20.00 H +ATOM 3740 HB3 ASP A 83 -50.071 -62.539 12.544 1.00 20.00 H +ATOM 702 N LEU A 84 -50.046 -65.349 13.287 1.00 49.00 N +ATOM 703 CA LEU A 84 -48.837 -66.154 13.412 1.00 48.48 C +ATOM 704 C LEU A 84 -47.622 -65.322 13.018 1.00 52.24 C +ATOM 705 O LEU A 84 -47.670 -64.538 12.068 1.00 53.33 O +ATOM 706 CB LEU A 84 -48.917 -67.410 12.542 1.00 47.65 C +ATOM 707 CG LEU A 84 -50.007 -68.432 12.880 1.00 46.25 C +ATOM 708 CD1 LEU A 84 -49.907 -69.663 11.987 1.00 49.09 C +ATOM 709 CD2 LEU A 84 -49.946 -68.821 14.346 1.00 50.28 C +ATOM 3741 H LEU A 84 -50.669 -65.506 12.521 1.00 20.00 H +ATOM 3742 HA LEU A 84 -48.717 -66.467 14.460 1.00 20.00 H +ATOM 3743 HB2 LEU A 84 -49.081 -67.083 11.505 1.00 20.00 H +ATOM 3744 HB3 LEU A 84 -47.948 -67.925 12.615 1.00 20.00 H +ATOM 3745 HG LEU A 84 -50.982 -67.958 12.695 1.00 20.00 H +ATOM 3746 HD11 LEU A 84 -50.701 -70.376 12.254 1.00 20.00 H +ATOM 3747 HD12 LEU A 84 -50.022 -69.363 10.935 1.00 20.00 H +ATOM 3748 HD13 LEU A 84 -48.925 -70.139 12.127 1.00 20.00 H +ATOM 3749 HD21 LEU A 84 -50.736 -69.554 14.565 1.00 20.00 H +ATOM 3750 HD22 LEU A 84 -48.964 -69.264 14.567 1.00 20.00 H +ATOM 3751 HD23 LEU A 84 -50.093 -67.926 14.969 1.00 20.00 H +ATOM 710 N VAL A 85 -46.531 -65.479 13.763 1.00 50.81 N +ATOM 711 CA VAL A 85 -45.359 -64.622 13.610 1.00 52.01 C +ATOM 712 C VAL A 85 -44.106 -65.486 13.606 1.00 50.81 C +ATOM 713 O VAL A 85 -43.981 -66.408 14.419 1.00 47.47 O +ATOM 714 CB VAL A 85 -45.270 -63.566 14.731 1.00 51.48 C +ATOM 715 CG1 VAL A 85 -44.043 -62.687 14.534 1.00 48.92 C +ATOM 716 CG2 VAL A 85 -46.528 -62.719 14.786 1.00 45.79 C +ATOM 3752 H VAL A 85 -46.513 -66.206 14.449 1.00 20.00 H +ATOM 3753 HA VAL A 85 -45.420 -64.094 12.647 1.00 20.00 H +ATOM 3754 HB VAL A 85 -45.166 -64.095 15.690 1.00 20.00 H +ATOM 3755 HG11 VAL A 85 -43.993 -61.940 15.340 1.00 20.00 H +ATOM 3756 HG12 VAL A 85 -43.138 -63.311 14.556 1.00 20.00 H +ATOM 3757 HG13 VAL A 85 -44.111 -62.175 13.563 1.00 20.00 H +ATOM 3758 HG21 VAL A 85 -46.436 -61.977 15.593 1.00 20.00 H +ATOM 3759 HG22 VAL A 85 -46.664 -62.201 13.825 1.00 20.00 H +ATOM 3760 HG23 VAL A 85 -47.397 -63.365 14.980 1.00 20.00 H +ATOM 717 N SER A 86 -43.175 -65.183 12.703 1.00 50.88 N +ATOM 718 CA SER A 86 -41.903 -65.881 12.631 1.00 52.84 C +ATOM 719 C SER A 86 -40.760 -64.884 12.503 1.00 49.88 C +ATOM 720 O SER A 86 -40.956 -63.713 12.166 1.00 49.61 O +ATOM 721 CB SER A 86 -41.862 -66.861 11.451 1.00 57.33 C +ATOM 722 OG SER A 86 -42.825 -67.885 11.613 1.00 64.66 O +ATOM 3761 H SER A 86 -43.358 -64.448 12.050 1.00 20.00 H +ATOM 3762 HA SER A 86 -41.755 -66.456 13.557 1.00 20.00 H +ATOM 3763 HB2 SER A 86 -42.071 -66.313 10.520 1.00 20.00 H +ATOM 3764 HB3 SER A 86 -40.861 -67.313 11.393 1.00 20.00 H +ATOM 3765 HG SER A 86 -43.684 -67.497 11.732 1.00 20.00 H +ATOM 723 N ILE A 87 -39.564 -65.373 12.788 1.00 49.19 N +ATOM 724 CA ILE A 87 -38.324 -64.657 12.523 1.00 48.18 C +ATOM 725 C ILE A 87 -37.461 -65.535 11.626 1.00 48.09 C +ATOM 726 O ILE A 87 -36.825 -66.480 12.092 1.00 48.84 O +ATOM 727 CB ILE A 87 -37.589 -64.295 13.825 1.00 52.02 C +ATOM 728 CG1 ILE A 87 -38.537 -63.594 14.794 1.00 51.32 C +ATOM 729 CG2 ILE A 87 -36.392 -63.408 13.523 1.00 46.65 C +ATOM 730 CD1 ILE A 87 -37.915 -63.306 16.136 1.00 56.91 C +ATOM 3766 H ILE A 87 -39.509 -66.280 13.206 1.00 20.00 H +ATOM 3767 HA ILE A 87 -38.550 -63.725 11.984 1.00 20.00 H +ATOM 3768 HB ILE A 87 -37.231 -65.224 14.293 1.00 20.00 H +ATOM 3769 HG12 ILE A 87 -38.853 -62.641 14.344 1.00 20.00 H +ATOM 3770 HG13 ILE A 87 -39.416 -64.237 14.948 1.00 20.00 H +ATOM 3771 HG21 ILE A 87 -35.875 -63.156 14.461 1.00 20.00 H +ATOM 3772 HG22 ILE A 87 -35.700 -63.942 12.855 1.00 20.00 H +ATOM 3773 HG23 ILE A 87 -36.735 -62.484 13.034 1.00 20.00 H +ATOM 3774 HD11 ILE A 87 -38.650 -62.803 16.781 1.00 20.00 H +ATOM 3775 HD12 ILE A 87 -37.602 -64.250 16.605 1.00 20.00 H +ATOM 3776 HD13 ILE A 87 -37.039 -62.655 16.002 1.00 20.00 H +ATOM 731 N PRO A 88 -37.424 -65.252 10.322 1.00 47.04 N +ATOM 732 CA PRO A 88 -36.715 -66.146 9.387 1.00 47.57 C +ATOM 733 C PRO A 88 -35.282 -66.454 9.788 1.00 47.84 C +ATOM 734 O PRO A 88 -34.867 -67.617 9.712 1.00 46.55 O +ATOM 735 CB PRO A 88 -36.788 -65.375 8.064 1.00 49.15 C +ATOM 736 CG PRO A 88 -38.032 -64.542 8.189 1.00 50.97 C +ATOM 737 CD PRO A 88 -38.102 -64.141 9.634 1.00 49.91 C +ATOM 3777 HA PRO A 88 -37.271 -67.090 9.282 1.00 20.00 H +ATOM 3778 HB2 PRO A 88 -35.902 -64.736 7.936 1.00 20.00 H +ATOM 3779 HB3 PRO A 88 -36.867 -66.068 7.213 1.00 20.00 H +ATOM 3780 HG2 PRO A 88 -37.965 -63.652 7.546 1.00 20.00 H +ATOM 3781 HG3 PRO A 88 -38.918 -65.130 7.910 1.00 20.00 H +ATOM 3782 HD2 PRO A 88 -37.576 -63.190 9.806 1.00 20.00 H +ATOM 3783 HD3 PRO A 88 -39.146 -64.048 9.968 1.00 20.00 H +ATOM 738 N HIS A 89 -34.514 -65.458 10.219 1.00 46.36 N +ATOM 739 CA HIS A 89 -33.174 -65.702 10.747 1.00 47.49 C +ATOM 740 C HIS A 89 -33.242 -65.721 12.274 1.00 47.69 C +ATOM 741 O HIS A 89 -32.675 -64.880 12.973 1.00 49.13 O +ATOM 742 CB HIS A 89 -32.200 -64.650 10.223 1.00 48.45 C +ATOM 743 CG HIS A 89 -32.201 -64.518 8.730 1.00 57.64 C +ATOM 744 ND1 HIS A 89 -31.466 -65.347 7.909 1.00 60.63 N +ATOM 745 CD2 HIS A 89 -32.845 -63.655 7.908 1.00 57.77 C +ATOM 746 CE1 HIS A 89 -31.659 -65.003 6.649 1.00 59.51 C +ATOM 747 NE2 HIS A 89 -32.491 -63.977 6.620 1.00 56.20 N +ATOM 3784 H HIS A 89 -34.861 -64.521 10.181 1.00 20.00 H +ATOM 3785 HA HIS A 89 -32.829 -66.689 10.407 1.00 20.00 H +ATOM 3786 HB2 HIS A 89 -32.473 -63.677 10.658 1.00 20.00 H +ATOM 3787 HB3 HIS A 89 -31.185 -64.925 10.547 1.00 20.00 H +ATOM 6044 HD1 HIS A 89 -30.878 -66.093 8.220 1.00 20.00 H +ATOM 3788 HD2 HIS A 89 -33.513 -62.861 8.209 1.00 20.00 H +ATOM 3789 HE1 HIS A 89 -31.213 -65.479 5.788 1.00 20.00 H +ATOM 3790 HE2 HIS A 89 -32.811 -63.511 5.795 1.00 20.00 H +ATOM 748 N GLY A 90 -33.968 -66.715 12.789 1.00 47.53 N +ATOM 749 CA GLY A 90 -34.288 -66.768 14.196 1.00 47.12 C +ATOM 750 C GLY A 90 -34.302 -68.164 14.787 1.00 47.33 C +ATOM 751 O GLY A 90 -33.548 -69.053 14.379 1.00 51.59 O +ATOM 3791 H GLY A 90 -34.299 -67.441 12.186 1.00 20.00 H +ATOM 3792 HA2 GLY A 90 -33.541 -66.172 14.741 1.00 20.00 H +ATOM 3793 HA3 GLY A 90 -35.285 -66.325 14.338 1.00 20.00 H +ATOM 752 N PRO A 91 -35.174 -68.372 15.775 1.00 51.31 N +ATOM 753 CA PRO A 91 -35.184 -69.637 16.525 1.00 55.28 C +ATOM 754 C PRO A 91 -35.983 -70.758 15.889 1.00 60.00 C +ATOM 755 O PRO A 91 -36.198 -71.781 16.552 1.00 58.67 O +ATOM 756 CB PRO A 91 -35.813 -69.215 17.861 1.00 55.77 C +ATOM 757 CG PRO A 91 -36.754 -68.124 17.483 1.00 54.14 C +ATOM 758 CD PRO A 91 -36.124 -67.392 16.327 1.00 51.89 C +ATOM 3794 HA PRO A 91 -34.153 -69.978 16.703 1.00 20.00 H +ATOM 3795 HB2 PRO A 91 -36.353 -70.055 18.323 1.00 20.00 H +ATOM 3796 HB3 PRO A 91 -35.045 -68.846 18.556 1.00 20.00 H +ATOM 3797 HG2 PRO A 91 -37.723 -68.547 17.181 1.00 20.00 H +ATOM 3798 HG3 PRO A 91 -36.901 -67.439 18.331 1.00 20.00 H +ATOM 3799 HD2 PRO A 91 -36.881 -67.114 15.579 1.00 20.00 H +ATOM 3800 HD3 PRO A 91 -35.600 -66.489 16.673 1.00 20.00 H +ATOM 759 N ASN A 92 -36.445 -70.594 14.648 1.00 61.15 N +ATOM 760 CA ASN A 92 -37.055 -71.679 13.876 1.00 61.73 C +ATOM 761 C ASN A 92 -38.385 -72.135 14.479 1.00 61.85 C +ATOM 762 O ASN A 92 -38.723 -73.321 14.463 1.00 63.84 O +ATOM 763 CB ASN A 92 -36.084 -72.857 13.735 1.00 59.14 C +ATOM 764 CG ASN A 92 -36.504 -73.838 12.659 1.00 60.80 C +ATOM 765 OD1 ASN A 92 -37.183 -73.473 11.701 1.00 64.53 O +ATOM 766 ND2 ASN A 92 -36.107 -75.095 12.819 1.00 60.19 N +ATOM 3801 H ASN A 92 -36.371 -69.690 14.226 1.00 20.00 H +ATOM 3802 HA ASN A 92 -37.265 -71.304 12.863 1.00 20.00 H +ATOM 3803 HB2 ASN A 92 -35.088 -72.464 13.483 1.00 20.00 H +ATOM 3804 HB3 ASN A 92 -36.035 -73.389 14.696 1.00 20.00 H +ATOM 3805 HD21 ASN A 92 -36.360 -75.789 12.145 1.00 20.00 H +ATOM 3806 HD22 ASN A 92 -35.556 -75.348 13.614 1.00 20.00 H +ATOM 767 N VAL A 93 -39.155 -71.191 15.015 1.00 57.66 N +ATOM 768 CA VAL A 93 -40.483 -71.489 15.536 1.00 57.22 C +ATOM 769 C VAL A 93 -41.448 -70.394 15.107 1.00 57.88 C +ATOM 770 O VAL A 93 -41.059 -69.244 14.883 1.00 59.12 O +ATOM 771 CB VAL A 93 -40.494 -71.647 17.074 1.00 57.12 C +ATOM 772 CG1 VAL A 93 -39.731 -72.899 17.494 1.00 59.34 C +ATOM 773 CG2 VAL A 93 -39.924 -70.410 17.741 1.00 53.07 C +ATOM 3807 H VAL A 93 -38.813 -70.252 15.061 1.00 20.00 H +ATOM 3808 HA VAL A 93 -40.830 -72.437 15.100 1.00 20.00 H +ATOM 3809 HB VAL A 93 -41.540 -71.760 17.395 1.00 20.00 H +ATOM 3810 HG11 VAL A 93 -39.752 -72.991 18.590 1.00 20.00 H +ATOM 3811 HG12 VAL A 93 -40.203 -73.784 17.043 1.00 20.00 H +ATOM 3812 HG13 VAL A 93 -38.688 -72.825 17.152 1.00 20.00 H +ATOM 3813 HG21 VAL A 93 -39.940 -70.541 18.833 1.00 20.00 H +ATOM 3814 HG22 VAL A 93 -38.888 -70.257 17.406 1.00 20.00 H +ATOM 3815 HG23 VAL A 93 -40.531 -69.534 17.468 1.00 20.00 H +ATOM 774 N THR A 94 -42.718 -70.767 14.980 1.00 53.92 N +ATOM 775 CA THR A 94 -43.790 -69.844 14.640 1.00 53.81 C +ATOM 776 C THR A 94 -44.773 -69.797 15.798 1.00 55.55 C +ATOM 777 O THR A 94 -45.239 -70.844 16.260 1.00 65.74 O +ATOM 778 CB THR A 94 -44.503 -70.271 13.355 1.00 54.57 C +ATOM 779 OG1 THR A 94 -43.564 -70.299 12.272 1.00 53.78 O +ATOM 780 CG2 THR A 94 -45.632 -69.307 13.025 1.00 53.42 C +ATOM 3816 H THR A 94 -42.948 -71.729 15.125 1.00 20.00 H +ATOM 3817 HA THR A 94 -43.374 -68.837 14.491 1.00 20.00 H +ATOM 3818 HB THR A 94 -44.929 -71.274 13.507 1.00 20.00 H +ATOM 3819 HG1 THR A 94 -43.175 -69.439 12.167 1.00 20.00 H +ATOM 3820 HG21 THR A 94 -46.132 -69.630 12.100 1.00 20.00 H +ATOM 3821 HG22 THR A 94 -46.359 -69.298 13.850 1.00 20.00 H +ATOM 3822 HG23 THR A 94 -45.222 -68.296 12.886 1.00 20.00 H +ATOM 781 N VAL A 95 -45.086 -68.589 16.264 1.00 51.78 N +ATOM 782 CA VAL A 95 -45.950 -68.400 17.420 1.00 52.60 C +ATOM 783 C VAL A 95 -47.070 -67.432 17.081 1.00 51.80 C +ATOM 784 O VAL A 95 -46.917 -66.530 16.251 1.00 52.38 O +ATOM 785 CB VAL A 95 -45.165 -67.885 18.648 1.00 58.59 C +ATOM 786 CG1 VAL A 95 -44.073 -68.871 19.037 1.00 59.54 C +ATOM 787 CG2 VAL A 95 -44.577 -66.513 18.370 1.00 59.24 C +ATOM 3823 H VAL A 95 -44.714 -67.783 15.803 1.00 20.00 H +ATOM 3824 HA VAL A 95 -46.402 -69.366 17.690 1.00 20.00 H +ATOM 3825 HB VAL A 95 -45.868 -67.797 19.490 1.00 20.00 H +ATOM 3826 HG11 VAL A 95 -43.527 -68.488 19.911 1.00 20.00 H +ATOM 3827 HG12 VAL A 95 -44.527 -69.842 19.285 1.00 20.00 H +ATOM 3828 HG13 VAL A 95 -43.376 -68.997 18.195 1.00 20.00 H +ATOM 3829 HG21 VAL A 95 -44.023 -66.165 19.254 1.00 20.00 H +ATOM 3830 HG22 VAL A 95 -43.894 -66.575 17.510 1.00 20.00 H +ATOM 3831 HG23 VAL A 95 -45.388 -65.806 18.143 1.00 20.00 H +ATOM 788 N ARG A 96 -48.217 -67.633 17.725 0.50 52.06 N +ATOM 789 CA ARG A 96 -49.302 -66.669 17.643 0.50 53.83 C +ATOM 790 C ARG A 96 -49.073 -65.576 18.679 0.50 53.82 C +ATOM 791 O ARG A 96 -48.817 -65.867 19.851 0.50 54.19 O +ATOM 792 CB ARG A 96 -50.649 -67.349 17.865 0.50 53.29 C +ATOM 793 CG ARG A 96 -51.819 -66.397 17.737 0.50 53.47 C +ATOM 794 CD ARG A 96 -53.128 -67.187 17.567 0.50 52.64 C +ATOM 795 NE ARG A 96 -53.158 -67.953 16.299 0.50 51.61 N +ATOM 796 CZ ARG A 96 -54.039 -67.781 15.305 0.50 50.91 C +ATOM 797 NH1 ARG A 96 -54.932 -66.831 15.448 0.50 53.73 N +ATOM 798 NH2 ARG A 96 -54.003 -68.479 14.170 0.50 49.22 N +ATOM 3832 H ARG A 96 -48.334 -68.460 18.274 0.50 20.00 H +ATOM 3833 HA ARG A 96 -49.306 -66.207 16.645 0.50 20.00 H +ATOM 3834 HB2 ARG A 96 -50.765 -68.149 17.119 0.50 20.00 H +ATOM 3835 HB3 ARG A 96 -50.660 -67.784 18.875 0.50 20.00 H +ATOM 3836 HG2 ARG A 96 -51.884 -65.776 18.643 0.50 20.00 H +ATOM 3837 HG3 ARG A 96 -51.668 -65.751 16.860 0.50 20.00 H +ATOM 3838 HD2 ARG A 96 -53.230 -67.889 18.408 0.50 20.00 H +ATOM 3839 HD3 ARG A 96 -53.972 -66.481 17.575 0.50 20.00 H +ATOM 3840 HE ARG A 96 -52.461 -68.659 16.175 0.50 20.00 H +ATOM 3841 HH11 ARG A 96 -55.577 -66.636 14.710 0.50 20.00 H +ATOM 3842 HH12 ARG A 96 -54.967 -66.301 16.296 0.50 20.00 H +ATOM 3843 HH21 ARG A 96 -54.653 -68.276 13.438 0.50 20.00 H +ATOM 3844 HH22 ARG A 96 -53.326 -69.205 14.051 0.50 20.00 H +ATOM 799 N ALA A 97 -49.123 -64.320 18.238 1.00 51.19 N +ATOM 800 CA ALA A 97 -48.777 -63.191 19.089 1.00 51.89 C +ATOM 801 C ALA A 97 -49.760 -62.052 18.869 1.00 50.30 C +ATOM 802 O ALA A 97 -50.397 -61.946 17.819 1.00 51.91 O +ATOM 803 CB ALA A 97 -47.344 -62.706 18.824 1.00 52.21 C +ATOM 3845 H ALA A 97 -49.407 -64.148 17.295 1.00 20.00 H +ATOM 3846 HA ALA A 97 -48.842 -63.502 20.142 1.00 20.00 H +ATOM 3847 HB1 ALA A 97 -47.117 -61.855 19.482 1.00 20.00 H +ATOM 3848 HB2 ALA A 97 -46.637 -63.524 19.026 1.00 20.00 H +ATOM 3849 HB3 ALA A 97 -47.252 -62.392 17.774 1.00 20.00 H +ATOM 804 N ASN A 98 -49.879 -61.203 19.887 1.00 52.59 N +ATOM 805 CA ASN A 98 -50.652 -59.979 19.753 1.00 51.30 C +ATOM 806 C ASN A 98 -49.956 -59.030 18.787 1.00 51.04 C +ATOM 807 O ASN A 98 -48.726 -58.929 18.769 1.00 46.85 O +ATOM 808 CB ASN A 98 -50.831 -59.312 21.117 1.00 47.30 C +ATOM 809 CG ASN A 98 -51.750 -60.092 22.029 1.00 50.72 C +ATOM 810 OD1 ASN A 98 -52.812 -60.555 21.611 1.00 52.03 O +ATOM 811 ND2 ASN A 98 -51.344 -60.249 23.283 1.00 44.03 N +ATOM 3850 H ASN A 98 -49.430 -61.410 20.756 1.00 20.00 H +ATOM 3851 HA ASN A 98 -51.647 -60.218 19.350 1.00 20.00 H +ATOM 3852 HB2 ASN A 98 -49.846 -59.226 21.599 1.00 20.00 H +ATOM 3853 HB3 ASN A 98 -51.254 -58.308 20.965 1.00 20.00 H +ATOM 3854 HD21 ASN A 98 -51.908 -60.761 23.931 1.00 20.00 H +ATOM 3855 HD22 ASN A 98 -50.474 -59.856 23.580 1.00 20.00 H +ATOM 812 N ILE A 99 -50.747 -58.342 17.968 1.00 48.97 N +ATOM 813 CA ILE A 99 -50.219 -57.417 16.970 1.00 48.52 C +ATOM 814 C ILE A 99 -51.068 -56.153 16.979 1.00 52.79 C +ATOM 815 O ILE A 99 -52.292 -56.222 16.825 1.00 51.36 O +ATOM 816 CB ILE A 99 -50.196 -58.037 15.556 1.00 48.49 C +ATOM 817 CG1 ILE A 99 -49.307 -59.279 15.508 1.00 52.52 C +ATOM 818 CG2 ILE A 99 -49.708 -57.031 14.539 1.00 50.98 C +ATOM 819 CD1 ILE A 99 -49.230 -59.916 14.142 1.00 53.58 C +ATOM 3856 H ILE A 99 -51.737 -58.463 18.038 1.00 20.00 H +ATOM 3857 HA ILE A 99 -49.188 -57.144 17.240 1.00 20.00 H +ATOM 3858 HB ILE A 99 -51.222 -58.333 15.293 1.00 20.00 H +ATOM 3859 HG12 ILE A 99 -48.291 -58.991 15.815 1.00 20.00 H +ATOM 3860 HG13 ILE A 99 -49.707 -60.020 16.215 1.00 20.00 H +ATOM 3861 HG21 ILE A 99 -49.700 -57.493 13.541 1.00 20.00 H +ATOM 3862 HG22 ILE A 99 -50.379 -56.160 14.534 1.00 20.00 H +ATOM 3863 HG23 ILE A 99 -48.690 -56.708 14.802 1.00 20.00 H +ATOM 3864 HD11 ILE A 99 -48.576 -60.799 14.185 1.00 20.00 H +ATOM 3865 HD12 ILE A 99 -50.237 -60.221 13.823 1.00 20.00 H +ATOM 3866 HD13 ILE A 99 -48.821 -59.192 13.422 1.00 20.00 H +ATOM 820 N ALA A 100 -50.427 -55.000 17.170 1.00 48.43 N +ATOM 821 CA ALA A 100 -51.094 -53.708 17.018 1.00 48.59 C +ATOM 822 C ALA A 100 -50.899 -53.262 15.575 1.00 51.58 C +ATOM 823 O ALA A 100 -49.813 -52.823 15.188 1.00 49.76 O +ATOM 824 CB ALA A 100 -50.550 -52.686 18.010 1.00 46.85 C +ATOM 3867 H ALA A 100 -49.460 -55.019 17.425 1.00 20.00 H +ATOM 3868 HA ALA A 100 -52.171 -53.832 17.202 1.00 20.00 H +ATOM 3869 HB1 ALA A 100 -51.070 -51.727 17.871 1.00 20.00 H +ATOM 3870 HB2 ALA A 100 -50.715 -53.047 19.036 1.00 20.00 H +ATOM 3871 HB3 ALA A 100 -49.472 -52.547 17.839 1.00 20.00 H +ATOM 825 N ALA A 101 -51.958 -53.390 14.777 1.00 48.06 N +ATOM 826 CA ALA A 101 -51.941 -52.999 13.373 1.00 49.12 C +ATOM 827 C ALA A 101 -52.112 -51.489 13.281 1.00 48.99 C +ATOM 828 O ALA A 101 -53.210 -50.971 13.505 1.00 47.08 O +ATOM 829 CB ALA A 101 -53.045 -53.729 12.613 1.00 48.87 C +ATOM 3872 H ALA A 101 -52.801 -53.771 15.158 1.00 20.00 H +ATOM 3873 HA ALA A 101 -50.972 -53.270 12.929 1.00 20.00 H +ATOM 3874 HB1 ALA A 101 -53.024 -53.427 11.555 1.00 20.00 H +ATOM 3875 HB2 ALA A 101 -52.885 -54.815 12.688 1.00 20.00 H +ATOM 3876 HB3 ALA A 101 -54.022 -53.471 13.048 1.00 20.00 H +ATOM 830 N ILE A 102 -51.037 -50.783 12.942 1.00 47.89 N +ATOM 831 CA ILE A 102 -51.032 -49.324 12.983 1.00 48.56 C +ATOM 832 C ILE A 102 -51.760 -48.785 11.761 1.00 47.77 C +ATOM 833 O ILE A 102 -51.323 -48.986 10.623 1.00 47.90 O +ATOM 834 CB ILE A 102 -49.602 -48.774 13.054 1.00 48.11 C +ATOM 835 CG1 ILE A 102 -48.941 -49.214 14.357 1.00 47.60 C +ATOM 836 CG2 ILE A 102 -49.612 -47.261 12.924 1.00 48.44 C +ATOM 837 CD1 ILE A 102 -47.443 -49.068 14.346 1.00 45.61 C +ATOM 3877 H ILE A 102 -50.210 -51.265 12.651 1.00 20.00 H +ATOM 3878 HA ILE A 102 -51.572 -48.989 13.881 1.00 20.00 H +ATOM 3879 HB ILE A 102 -49.028 -49.193 12.214 1.00 20.00 H +ATOM 3880 HG12 ILE A 102 -49.345 -48.602 15.177 1.00 20.00 H +ATOM 3881 HG13 ILE A 102 -49.187 -50.272 14.533 1.00 20.00 H +ATOM 3882 HG21 ILE A 102 -48.581 -46.881 12.977 1.00 20.00 H +ATOM 3883 HG22 ILE A 102 -50.058 -46.979 11.959 1.00 20.00 H +ATOM 3884 HG23 ILE A 102 -50.205 -46.827 13.743 1.00 20.00 H +ATOM 3885 HD11 ILE A 102 -47.035 -49.402 15.311 1.00 20.00 H +ATOM 3886 HD12 ILE A 102 -47.021 -49.682 13.537 1.00 20.00 H +ATOM 3887 HD13 ILE A 102 -47.179 -48.013 14.181 1.00 20.00 H +ATOM 838 N THR A 103 -52.857 -48.068 12.000 1.00 48.31 N +ATOM 839 CA THR A 103 -53.682 -47.520 10.934 1.00 51.95 C +ATOM 840 C THR A 103 -53.528 -46.017 10.764 1.00 53.86 C +ATOM 841 O THR A 103 -53.912 -45.489 9.714 1.00 53.40 O +ATOM 842 CB THR A 103 -55.158 -47.844 11.194 1.00 49.73 C +ATOM 843 OG1 THR A 103 -55.517 -47.427 12.520 1.00 48.78 O +ATOM 844 CG2 THR A 103 -55.396 -49.341 11.055 1.00 46.81 C +ATOM 3888 H THR A 103 -53.124 -47.900 12.949 1.00 20.00 H +ATOM 3889 HA THR A 103 -53.396 -47.998 9.986 1.00 20.00 H +ATOM 3890 HB THR A 103 -55.773 -47.314 10.451 1.00 20.00 H +ATOM 3891 HG1 THR A 103 -55.497 -46.479 12.570 1.00 20.00 H +ATOM 3892 HG21 THR A 103 -56.457 -49.563 11.243 1.00 20.00 H +ATOM 3893 HG22 THR A 103 -55.129 -49.662 10.037 1.00 20.00 H +ATOM 3894 HG23 THR A 103 -54.774 -49.880 11.784 1.00 20.00 H +ATOM 845 N GLU A 104 -52.977 -45.323 11.758 1.00 59.84 N +ATOM 846 CA GLU A 104 -52.821 -43.877 11.706 1.00 59.08 C +ATOM 847 C GLU A 104 -51.667 -43.493 12.619 1.00 53.17 C +ATOM 848 O GLU A 104 -51.497 -44.088 13.686 1.00 51.94 O +ATOM 849 CB GLU A 104 -54.112 -43.169 12.133 1.00 63.98 C +ATOM 850 CG GLU A 104 -54.168 -41.678 11.818 1.00 71.25 C +ATOM 851 CD GLU A 104 -55.501 -41.057 12.204 1.00 78.44 C +ATOM 852 OE1 GLU A 104 -56.523 -41.775 12.179 1.00 78.55 O +ATOM 853 OE2 GLU A 104 -55.526 -39.855 12.540 1.00 81.12 O +ATOM 3895 H GLU A 104 -52.659 -45.813 12.569 1.00 20.00 H +ATOM 3896 HA GLU A 104 -52.576 -43.569 10.679 1.00 20.00 H +ATOM 3897 HB2 GLU A 104 -54.954 -43.657 11.620 1.00 20.00 H +ATOM 3898 HB3 GLU A 104 -54.224 -43.292 13.220 1.00 20.00 H +ATOM 3899 HG2 GLU A 104 -53.366 -41.169 12.373 1.00 20.00 H +ATOM 3900 HG3 GLU A 104 -54.012 -41.538 10.738 1.00 20.00 H +ATOM 854 N SER A 105 -50.880 -42.505 12.198 1.00 52.36 N +ATOM 855 CA SER A 105 -49.701 -42.130 12.967 1.00 52.90 C +ATOM 856 C SER A 105 -49.227 -40.747 12.547 1.00 56.02 C +ATOM 857 O SER A 105 -49.611 -40.228 11.496 1.00 55.09 O +ATOM 858 CB SER A 105 -48.575 -43.155 12.795 1.00 52.18 C +ATOM 859 OG SER A 105 -48.157 -43.223 11.443 1.00 51.43 O +ATOM 3901 H SER A 105 -51.099 -42.019 11.352 1.00 20.00 H +ATOM 3902 HA SER A 105 -49.967 -42.092 14.034 1.00 20.00 H +ATOM 3903 HB2 SER A 105 -47.721 -42.860 13.422 1.00 20.00 H +ATOM 3904 HB3 SER A 105 -48.937 -44.145 13.110 1.00 20.00 H +ATOM 3905 HG SER A 105 -48.871 -42.957 10.876 1.00 20.00 H +ATOM 860 N ASP A 106 -48.383 -40.160 13.395 1.00 57.25 N +ATOM 861 CA ASP A 106 -47.789 -38.855 13.138 1.00 57.62 C +ATOM 862 C ASP A 106 -46.415 -38.818 13.787 1.00 53.49 C +ATOM 863 O ASP A 106 -46.292 -39.064 14.990 1.00 49.94 O +ATOM 864 CB ASP A 106 -48.673 -37.725 13.682 1.00 63.67 C +ATOM 865 CG ASP A 106 -48.215 -36.350 13.223 1.00 68.07 C +ATOM 866 OD1 ASP A 106 -48.079 -36.148 11.997 1.00 64.38 O +ATOM 867 OD2 ASP A 106 -47.996 -35.470 14.084 1.00 71.36 O +ATOM 3906 H ASP A 106 -48.148 -40.635 14.243 1.00 20.00 H +ATOM 3907 HA ASP A 106 -47.670 -38.713 12.054 1.00 20.00 H +ATOM 3908 HB2 ASP A 106 -49.704 -37.887 13.335 1.00 20.00 H +ATOM 3909 HB3 ASP A 106 -48.647 -37.756 14.781 1.00 20.00 H +ATOM 868 N LYS A 107 -45.391 -38.532 12.982 1.00 54.98 N +ATOM 869 CA LYS A 107 -44.016 -38.385 13.466 1.00 62.64 C +ATOM 870 C LYS A 107 -43.542 -39.637 14.203 1.00 62.64 C +ATOM 871 O LYS A 107 -42.810 -39.565 15.192 1.00 60.56 O +ATOM 872 CB LYS A 107 -43.872 -37.146 14.355 1.00 65.95 C +ATOM 873 CG LYS A 107 -44.214 -35.833 13.668 1.00 68.82 C +ATOM 874 CD LYS A 107 -43.988 -34.650 14.602 1.00 69.60 C +ATOM 875 CE LYS A 107 -44.422 -33.341 13.958 0.00 70.37 C +ATOM 876 NZ LYS A 107 -44.210 -32.174 14.861 0.00 71.91 N +ATOM 3910 H LYS A 107 -45.569 -38.413 12.005 1.00 20.00 H +ATOM 3911 HA LYS A 107 -43.358 -38.245 12.596 1.00 20.00 H +ATOM 3912 HB2 LYS A 107 -44.540 -37.265 15.221 1.00 20.00 H +ATOM 3913 HB3 LYS A 107 -42.829 -37.091 14.701 1.00 20.00 H +ATOM 3914 HG2 LYS A 107 -43.577 -35.716 12.779 1.00 20.00 H +ATOM 3915 HG3 LYS A 107 -45.270 -35.852 13.362 1.00 20.00 H +ATOM 3916 HD2 LYS A 107 -44.569 -34.805 15.523 1.00 20.00 H +ATOM 3917 HD3 LYS A 107 -42.918 -34.589 14.850 1.00 20.00 H +ATOM 3918 HE2 LYS A 107 -43.839 -33.188 13.038 0.00 20.00 H +ATOM 3919 HE3 LYS A 107 -45.491 -33.406 13.708 0.00 20.00 H +ATOM 3920 HZ1 LYS A 107 -44.271 -31.327 14.332 0.00 20.00 H +ATOM 3921 HZ2 LYS A 107 -44.911 -32.173 15.574 0.00 20.00 H +ATOM 3922 HZ3 LYS A 107 -43.306 -32.239 15.283 0.00 20.00 H +ATOM 877 N PHE A 108 -43.958 -40.803 13.711 1.00 58.92 N +ATOM 878 CA PHE A 108 -43.556 -42.081 14.284 1.00 59.67 C +ATOM 879 C PHE A 108 -42.662 -42.867 13.332 1.00 60.70 C +ATOM 880 O PHE A 108 -41.532 -43.212 13.687 1.00 59.57 O +ATOM 881 CB PHE A 108 -44.799 -42.901 14.668 1.00 56.71 C +ATOM 882 CG PHE A 108 -44.493 -44.312 15.082 1.00 56.16 C +ATOM 883 CD1 PHE A 108 -43.935 -44.585 16.321 1.00 54.12 C +ATOM 884 CD2 PHE A 108 -44.767 -45.368 14.227 1.00 57.18 C +ATOM 885 CE1 PHE A 108 -43.652 -45.886 16.696 1.00 55.36 C +ATOM 886 CE2 PHE A 108 -44.488 -46.669 14.597 1.00 54.34 C +ATOM 887 CZ PHE A 108 -43.932 -46.927 15.832 1.00 57.05 C +ATOM 3923 H PHE A 108 -44.569 -40.801 12.919 1.00 20.00 H +ATOM 3924 HA PHE A 108 -42.984 -41.891 15.204 1.00 20.00 H +ATOM 3925 HB2 PHE A 108 -45.302 -42.396 15.505 1.00 20.00 H +ATOM 3926 HB3 PHE A 108 -45.474 -42.933 13.800 1.00 20.00 H +ATOM 3927 HD1 PHE A 108 -43.719 -43.774 17.000 1.00 20.00 H +ATOM 3928 HD2 PHE A 108 -45.204 -45.171 13.259 1.00 20.00 H +ATOM 3929 HE1 PHE A 108 -43.213 -46.088 17.662 1.00 20.00 H +ATOM 3930 HE2 PHE A 108 -44.705 -47.482 13.920 1.00 20.00 H +ATOM 3931 HZ PHE A 108 -43.715 -47.944 16.124 1.00 20.00 H +ATOM 888 N PHE A 109 -43.146 -43.167 12.130 1.00 55.55 N +ATOM 889 CA PHE A 109 -42.295 -43.776 11.120 1.00 56.80 C +ATOM 890 C PHE A 109 -41.271 -42.758 10.633 1.00 58.18 C +ATOM 891 O PHE A 109 -41.589 -41.583 10.423 1.00 58.96 O +ATOM 892 CB PHE A 109 -43.130 -44.291 9.947 1.00 54.40 C +ATOM 893 CG PHE A 109 -44.081 -45.397 10.316 1.00 52.87 C +ATOM 894 CD1 PHE A 109 -43.605 -46.629 10.737 1.00 51.80 C +ATOM 895 CD2 PHE A 109 -45.452 -45.209 10.230 1.00 52.86 C +ATOM 896 CE1 PHE A 109 -44.475 -47.647 11.075 1.00 52.24 C +ATOM 897 CE2 PHE A 109 -46.329 -46.226 10.567 1.00 53.97 C +ATOM 898 CZ PHE A 109 -45.841 -47.445 10.988 1.00 52.19 C +ATOM 3932 H PHE A 109 -44.104 -42.972 11.919 1.00 20.00 H +ATOM 3933 HA PHE A 109 -41.756 -44.627 11.562 1.00 20.00 H +ATOM 3934 HB2 PHE A 109 -43.715 -43.451 9.543 1.00 20.00 H +ATOM 3935 HB3 PHE A 109 -42.445 -44.667 9.173 1.00 20.00 H +ATOM 3936 HD1 PHE A 109 -42.540 -46.795 10.802 1.00 20.00 H +ATOM 3937 HD2 PHE A 109 -45.840 -44.258 9.896 1.00 20.00 H +ATOM 3938 HE1 PHE A 109 -44.090 -48.600 11.407 1.00 20.00 H +ATOM 3939 HE2 PHE A 109 -47.395 -46.065 10.500 1.00 20.00 H +ATOM 3940 HZ PHE A 109 -46.523 -48.240 11.249 1.00 20.00 H +ATOM 899 N ILE A 110 -40.031 -43.211 10.465 1.00 55.88 N +ATOM 900 CA ILE A 110 -38.932 -42.352 10.042 1.00 53.74 C +ATOM 901 C ILE A 110 -38.684 -42.564 8.557 1.00 52.62 C +ATOM 902 O ILE A 110 -38.546 -43.704 8.096 1.00 52.01 O +ATOM 903 CB ILE A 110 -37.653 -42.629 10.851 1.00 55.71 C +ATOM 904 CG1 ILE A 110 -37.920 -42.468 12.346 1.00 56.76 C +ATOM 905 CG2 ILE A 110 -36.532 -41.694 10.413 1.00 55.11 C +ATOM 906 CD1 ILE A 110 -36.704 -42.723 13.206 1.00 58.57 C +ATOM 3941 H ILE A 110 -39.846 -44.179 10.636 1.00 20.00 H +ATOM 3942 HA ILE A 110 -39.215 -41.301 10.199 1.00 20.00 H +ATOM 3943 HB ILE A 110 -37.339 -43.666 10.661 1.00 20.00 H +ATOM 3944 HG12 ILE A 110 -38.267 -41.440 12.529 1.00 20.00 H +ATOM 3945 HG13 ILE A 110 -38.708 -43.178 12.637 1.00 20.00 H +ATOM 3946 HG21 ILE A 110 -35.627 -41.906 11.001 1.00 20.00 H +ATOM 3947 HG22 ILE A 110 -36.320 -41.850 9.345 1.00 20.00 H +ATOM 3948 HG23 ILE A 110 -36.840 -40.651 10.577 1.00 20.00 H +ATOM 3949 HD11 ILE A 110 -36.969 -42.590 14.265 1.00 20.00 H +ATOM 3950 HD12 ILE A 110 -36.349 -43.751 13.043 1.00 20.00 H +ATOM 3951 HD13 ILE A 110 -35.908 -42.014 12.935 1.00 20.00 H +ATOM 907 N ASN A 111 -38.621 -41.464 7.815 1.00 51.45 N +ATOM 908 CA ASN A 111 -38.333 -41.517 6.390 1.00 53.73 C +ATOM 909 C ASN A 111 -36.944 -42.098 6.152 1.00 60.17 C +ATOM 910 O ASN A 111 -35.940 -41.530 6.593 1.00 57.74 O +ATOM 911 CB ASN A 111 -38.440 -40.110 5.805 1.00 54.88 C +ATOM 912 CG ASN A 111 -38.410 -40.099 4.294 1.00 59.42 C +ATOM 913 OD1 ASN A 111 -38.334 -41.148 3.654 1.00 61.30 O +ATOM 914 ND2 ASN A 111 -38.486 -38.908 3.712 1.00 60.89 N +ATOM 3952 H ASN A 111 -38.776 -40.576 8.248 1.00 20.00 H +ATOM 3953 HA ASN A 111 -39.072 -42.160 5.890 1.00 20.00 H +ATOM 3954 HB2 ASN A 111 -39.386 -39.661 6.141 1.00 20.00 H +ATOM 3955 HB3 ASN A 111 -37.597 -39.510 6.177 1.00 20.00 H +ATOM 3956 HD21 ASN A 111 -38.483 -38.838 2.714 1.00 20.00 H +ATOM 3957 HD22 ASN A 111 -38.546 -38.081 4.271 1.00 20.00 H +ATOM 915 N GLY A 112 -36.888 -43.235 5.462 1.00 59.02 N +ATOM 916 CA GLY A 112 -35.626 -43.862 5.121 1.00 54.38 C +ATOM 917 C GLY A 112 -35.079 -44.833 6.144 1.00 57.69 C +ATOM 918 O GLY A 112 -33.970 -45.349 5.951 1.00 59.57 O +ATOM 3958 H GLY A 112 -37.741 -43.669 5.171 1.00 20.00 H +ATOM 3959 HA2 GLY A 112 -35.764 -44.408 4.176 1.00 20.00 H +ATOM 3960 HA3 GLY A 112 -34.881 -43.066 4.978 1.00 20.00 H +ATOM 919 N SER A 113 -35.817 -45.105 7.223 1.00 58.55 N +ATOM 920 CA SER A 113 -35.316 -45.992 8.269 1.00 59.34 C +ATOM 921 C SER A 113 -35.342 -47.456 7.861 1.00 56.20 C +ATOM 922 O SER A 113 -34.631 -48.266 8.468 1.00 52.57 O +ATOM 923 CB SER A 113 -36.127 -45.808 9.549 1.00 60.79 C +ATOM 924 OG SER A 113 -37.437 -46.329 9.389 1.00 66.27 O +ATOM 3961 H SER A 113 -36.725 -44.696 7.316 1.00 20.00 H +ATOM 3962 HA SER A 113 -34.273 -45.721 8.490 1.00 20.00 H +ATOM 3963 HB2 SER A 113 -35.626 -46.336 10.374 1.00 20.00 H +ATOM 3964 HB3 SER A 113 -36.191 -44.736 9.786 1.00 20.00 H +ATOM 3965 HG SER A 113 -37.820 -45.985 8.591 1.00 20.00 H +ATOM 925 N ASN A 114 -36.155 -47.810 6.867 1.00 55.79 N +ATOM 926 CA ASN A 114 -36.289 -49.175 6.360 1.00 53.05 C +ATOM 927 C ASN A 114 -36.898 -50.139 7.378 1.00 49.52 C +ATOM 928 O ASN A 114 -36.837 -51.355 7.185 1.00 51.18 O +ATOM 929 CB ASN A 114 -34.946 -49.728 5.856 1.00 58.15 C +ATOM 930 CG ASN A 114 -35.122 -50.832 4.830 1.00 65.15 C +ATOM 931 OD1 ASN A 114 -34.274 -51.714 4.707 1.00 66.39 O +ATOM 932 ND2 ASN A 114 -36.218 -50.782 4.080 1.00 63.81 N +ATOM 3966 H ASN A 114 -36.710 -47.096 6.440 1.00 20.00 H +ATOM 3967 HA ASN A 114 -36.969 -49.148 5.496 1.00 20.00 H +ATOM 3968 HB2 ASN A 114 -34.376 -48.907 5.397 1.00 20.00 H +ATOM 3969 HB3 ASN A 114 -34.385 -50.129 6.713 1.00 20.00 H +ATOM 3970 HD21 ASN A 114 -36.378 -51.479 3.382 1.00 20.00 H +ATOM 3971 HD22 ASN A 114 -36.882 -50.046 4.214 1.00 20.00 H +ATOM 933 N TRP A 115 -37.493 -49.653 8.464 1.00 48.06 N +ATOM 934 CA TRP A 115 -38.294 -50.518 9.318 1.00 46.98 C +ATOM 935 C TRP A 115 -39.759 -50.109 9.261 1.00 47.01 C +ATOM 936 O TRP A 115 -40.087 -48.919 9.223 1.00 44.62 O +ATOM 937 CB TRP A 115 -37.803 -50.559 10.777 1.00 50.09 C +ATOM 938 CG TRP A 115 -37.618 -49.264 11.523 1.00 52.75 C +ATOM 939 CD1 TRP A 115 -36.441 -48.600 11.712 1.00 51.52 C +ATOM 940 CD2 TRP A 115 -38.614 -48.525 12.251 1.00 55.60 C +ATOM 941 NE1 TRP A 115 -36.645 -47.480 12.478 1.00 50.61 N +ATOM 942 CE2 TRP A 115 -37.968 -47.410 12.824 1.00 55.62 C +ATOM 943 CE3 TRP A 115 -39.990 -48.687 12.457 1.00 51.08 C +ATOM 944 CZ2 TRP A 115 -38.648 -46.461 13.586 1.00 56.26 C +ATOM 945 CZ3 TRP A 115 -40.665 -47.739 13.218 1.00 53.54 C +ATOM 946 CH2 TRP A 115 -39.992 -46.642 13.771 1.00 55.44 C +ATOM 3972 H TRP A 115 -37.389 -48.686 8.696 1.00 20.00 H +ATOM 3973 HA TRP A 115 -38.226 -51.543 8.925 1.00 20.00 H +ATOM 3974 HB2 TRP A 115 -38.531 -51.157 11.345 1.00 20.00 H +ATOM 3975 HB3 TRP A 115 -36.830 -51.071 10.775 1.00 20.00 H +ATOM 3976 HD1 TRP A 115 -35.486 -48.911 11.316 1.00 20.00 H +ATOM 3977 HE1 TRP A 115 -35.941 -46.821 12.741 1.00 20.00 H +ATOM 3978 HE3 TRP A 115 -40.515 -49.530 12.034 1.00 20.00 H +ATOM 3979 HZ2 TRP A 115 -38.133 -45.614 14.015 1.00 20.00 H +ATOM 3980 HZ3 TRP A 115 -41.726 -47.850 13.385 1.00 20.00 H +ATOM 3981 HH2 TRP A 115 -40.546 -45.923 14.356 1.00 20.00 H +ATOM 947 N GLU A 116 -40.630 -51.117 9.239 1.00 53.31 N +ATOM 948 CA GLU A 116 -42.065 -50.925 9.111 1.00 49.96 C +ATOM 949 C GLU A 116 -42.819 -51.195 10.406 1.00 49.90 C +ATOM 950 O GLU A 116 -44.053 -51.151 10.407 1.00 54.21 O +ATOM 951 CB GLU A 116 -42.613 -51.820 7.990 1.00 54.82 C +ATOM 952 CG GLU A 116 -42.153 -51.437 6.577 1.00 57.49 C +ATOM 953 CD GLU A 116 -40.894 -52.170 6.124 1.00 59.40 C +ATOM 954 OE1 GLU A 116 -40.723 -53.357 6.476 1.00 55.74 O +ATOM 955 OE2 GLU A 116 -40.073 -51.551 5.413 1.00 67.99 O +ATOM 3982 H GLU A 116 -40.279 -52.051 9.314 1.00 20.00 H +ATOM 3983 HA GLU A 116 -42.255 -49.880 8.825 1.00 20.00 H +ATOM 3984 HB2 GLU A 116 -42.289 -52.853 8.187 1.00 20.00 H +ATOM 3985 HB3 GLU A 116 -43.711 -51.769 8.018 1.00 20.00 H +ATOM 3986 HG2 GLU A 116 -42.964 -51.671 5.872 1.00 20.00 H +ATOM 3987 HG3 GLU A 116 -41.951 -50.356 6.558 1.00 20.00 H +ATOM 956 N GLY A 117 -42.118 -51.468 11.500 1.00 52.82 N +ATOM 957 CA GLY A 117 -42.768 -51.731 12.771 1.00 47.94 C +ATOM 958 C GLY A 117 -41.736 -51.844 13.870 1.00 49.50 C +ATOM 959 O GLY A 117 -40.535 -51.667 13.647 1.00 46.32 O +ATOM 3988 H GLY A 117 -41.120 -51.493 11.447 1.00 20.00 H +ATOM 3989 HA2 GLY A 117 -43.458 -50.907 13.004 1.00 20.00 H +ATOM 3990 HA3 GLY A 117 -43.332 -52.673 12.703 1.00 20.00 H +ATOM 960 N ILE A 118 -42.220 -52.148 15.073 1.00 49.96 N +ATOM 961 CA ILE A 118 -41.374 -52.191 16.263 1.00 53.22 C +ATOM 962 C ILE A 118 -41.658 -53.471 17.036 1.00 51.75 C +ATOM 963 O ILE A 118 -42.822 -53.853 17.212 1.00 54.57 O +ATOM 964 CB ILE A 118 -41.588 -50.965 17.175 1.00 54.89 C +ATOM 965 CG1 ILE A 118 -41.191 -49.677 16.460 1.00 55.27 C +ATOM 966 CG2 ILE A 118 -40.786 -51.099 18.461 1.00 52.47 C +ATOM 967 CD1 ILE A 118 -41.216 -48.465 17.361 1.00 54.93 C +ATOM 3991 H ILE A 118 -43.194 -52.354 15.165 1.00 20.00 H +ATOM 3992 HA ILE A 118 -40.319 -52.203 15.953 1.00 20.00 H +ATOM 3993 HB ILE A 118 -42.656 -50.907 17.432 1.00 20.00 H +ATOM 3994 HG12 ILE A 118 -40.172 -49.797 16.063 1.00 20.00 H +ATOM 3995 HG13 ILE A 118 -41.891 -49.509 15.628 1.00 20.00 H +ATOM 3996 HG21 ILE A 118 -40.955 -50.215 19.093 1.00 20.00 H +ATOM 3997 HG22 ILE A 118 -41.107 -52.002 19.001 1.00 20.00 H +ATOM 3998 HG23 ILE A 118 -39.716 -51.178 18.219 1.00 20.00 H +ATOM 3999 HD11 ILE A 118 -40.921 -47.574 16.787 1.00 20.00 H +ATOM 4000 HD12 ILE A 118 -42.232 -48.325 17.759 1.00 20.00 H +ATOM 4001 HD13 ILE A 118 -40.513 -48.613 18.194 1.00 20.00 H +ATOM 968 N LEU A 119 -40.597 -54.132 17.506 1.00 47.73 N +ATOM 969 CA LEU A 119 -40.707 -55.291 18.389 1.00 48.33 C +ATOM 970 C LEU A 119 -40.314 -54.837 19.790 1.00 48.99 C +ATOM 971 O LEU A 119 -39.128 -54.724 20.108 1.00 48.70 O +ATOM 972 CB LEU A 119 -39.827 -56.441 17.908 1.00 49.17 C +ATOM 973 CG LEU A 119 -39.828 -57.690 18.790 1.00 48.01 C +ATOM 974 CD1 LEU A 119 -41.246 -58.173 19.012 1.00 51.13 C +ATOM 975 CD2 LEU A 119 -38.974 -58.797 18.185 1.00 50.65 C +ATOM 4002 H LEU A 119 -39.685 -53.819 17.241 1.00 20.00 H +ATOM 4003 HA LEU A 119 -41.751 -55.635 18.412 1.00 20.00 H +ATOM 4004 HB2 LEU A 119 -40.172 -56.735 16.906 1.00 20.00 H +ATOM 4005 HB3 LEU A 119 -38.793 -56.072 17.846 1.00 20.00 H +ATOM 4006 HG LEU A 119 -39.398 -57.420 19.766 1.00 20.00 H +ATOM 4007 HD11 LEU A 119 -41.233 -59.071 19.647 1.00 20.00 H +ATOM 4008 HD12 LEU A 119 -41.829 -57.382 19.507 1.00 20.00 H +ATOM 4009 HD13 LEU A 119 -41.706 -58.416 18.043 1.00 20.00 H +ATOM 4010 HD21 LEU A 119 -38.996 -59.679 18.842 1.00 20.00 H +ATOM 4011 HD22 LEU A 119 -39.371 -59.067 17.196 1.00 20.00 H +ATOM 4012 HD23 LEU A 119 -37.937 -58.444 18.080 1.00 20.00 H +ATOM 976 N GLY A 120 -41.312 -54.571 20.626 1.00 47.28 N +ATOM 977 CA GLY A 120 -41.053 -54.183 21.997 1.00 49.78 C +ATOM 978 C GLY A 120 -40.744 -55.381 22.869 1.00 48.11 C +ATOM 979 O GLY A 120 -41.611 -56.232 23.087 1.00 45.43 O +ATOM 4013 H GLY A 120 -42.256 -54.640 20.304 1.00 20.00 H +ATOM 4014 HA2 GLY A 120 -40.194 -53.496 22.017 1.00 20.00 H +ATOM 4015 HA3 GLY A 120 -41.941 -53.671 22.396 1.00 20.00 H +ATOM 980 N LEU A 121 -39.513 -55.461 23.377 1.00 45.20 N +ATOM 981 CA LEU A 121 -39.040 -56.633 24.103 1.00 45.03 C +ATOM 982 C LEU A 121 -39.068 -56.464 25.617 1.00 46.39 C +ATOM 983 O LEU A 121 -38.599 -57.355 26.331 1.00 46.69 O +ATOM 984 CB LEU A 121 -37.617 -56.994 23.652 1.00 46.59 C +ATOM 985 CG LEU A 121 -37.478 -57.460 22.199 1.00 46.63 C +ATOM 986 CD1 LEU A 121 -36.022 -57.574 21.756 1.00 40.95 C +ATOM 987 CD2 LEU A 121 -38.198 -58.786 22.004 1.00 50.66 C +ATOM 4016 H LEU A 121 -38.891 -54.687 23.255 1.00 20.00 H +ATOM 4017 HA LEU A 121 -39.691 -57.483 23.852 1.00 20.00 H +ATOM 4018 HB2 LEU A 121 -36.985 -56.103 23.783 1.00 20.00 H +ATOM 4019 HB3 LEU A 121 -37.251 -57.802 24.302 1.00 20.00 H +ATOM 4020 HG LEU A 121 -37.968 -56.712 21.558 1.00 20.00 H +ATOM 4021 HD11 LEU A 121 -35.982 -57.911 20.710 1.00 20.00 H +ATOM 4022 HD12 LEU A 121 -35.534 -56.592 21.844 1.00 20.00 H +ATOM 4023 HD13 LEU A 121 -35.500 -58.301 22.395 1.00 20.00 H +ATOM 4024 HD21 LEU A 121 -38.092 -59.111 20.958 1.00 20.00 H +ATOM 4025 HD22 LEU A 121 -37.758 -59.543 22.670 1.00 20.00 H +ATOM 4026 HD23 LEU A 121 -39.265 -58.663 22.243 1.00 20.00 H +ATOM 988 N ALA A 122 -39.607 -55.361 26.130 1.00 49.79 N +ATOM 989 CA ALA A 122 -39.695 -55.171 27.572 1.00 48.41 C +ATOM 990 C ALA A 122 -40.911 -55.924 28.115 1.00 51.96 C +ATOM 991 O ALA A 122 -41.520 -56.753 27.434 1.00 49.82 O +ATOM 992 CB ALA A 122 -39.722 -53.684 27.911 1.00 43.90 C +ATOM 4027 H ALA A 122 -39.957 -54.652 25.517 1.00 20.00 H +ATOM 4028 HA ALA A 122 -38.798 -55.605 28.038 1.00 20.00 H +ATOM 4029 HB1 ALA A 122 -39.789 -53.557 29.002 1.00 20.00 H +ATOM 4030 HB2 ALA A 122 -38.802 -53.207 27.542 1.00 20.00 H +ATOM 4031 HB3 ALA A 122 -40.595 -53.215 27.434 1.00 20.00 H +ATOM 993 N TYR A 123 -41.281 -55.636 29.357 1.00 45.33 N +ATOM 994 CA TYR A 123 -42.249 -56.442 30.085 1.00 43.30 C +ATOM 995 C TYR A 123 -43.664 -55.885 29.948 1.00 45.51 C +ATOM 996 O TYR A 123 -43.881 -54.768 29.477 1.00 42.91 O +ATOM 997 CB TYR A 123 -41.869 -56.523 31.560 1.00 38.96 C +ATOM 998 CG TYR A 123 -40.562 -57.214 31.829 1.00 46.04 C +ATOM 999 CD1 TYR A 123 -40.480 -58.598 31.839 1.00 43.44 C +ATOM 1000 CD2 TYR A 123 -39.416 -56.484 32.102 1.00 51.24 C +ATOM 1001 CE1 TYR A 123 -39.284 -59.239 32.100 1.00 44.55 C +ATOM 1002 CE2 TYR A 123 -38.216 -57.114 32.366 1.00 48.92 C +ATOM 1003 CZ TYR A 123 -38.155 -58.490 32.363 1.00 50.69 C +ATOM 1004 OH TYR A 123 -36.963 -59.132 32.629 1.00 52.45 O +ATOM 4032 H TYR A 123 -40.881 -54.838 29.808 1.00 20.00 H +ATOM 4033 HA TYR A 123 -42.244 -57.463 29.675 1.00 20.00 H +ATOM 4034 HB2 TYR A 123 -41.804 -55.498 31.955 1.00 20.00 H +ATOM 4035 HB3 TYR A 123 -42.663 -57.070 32.090 1.00 20.00 H +ATOM 4036 HD1 TYR A 123 -41.365 -59.184 31.640 1.00 20.00 H +ATOM 4037 HD2 TYR A 123 -39.462 -55.405 32.108 1.00 20.00 H +ATOM 4038 HE1 TYR A 123 -39.233 -60.318 32.098 1.00 20.00 H +ATOM 4039 HE2 TYR A 123 -37.331 -56.531 32.574 1.00 20.00 H +ATOM 4040 HH TYR A 123 -37.130 -59.907 33.153 1.00 20.00 H +ATOM 1005 N ALA A 124 -44.635 -56.673 30.417 1.00 50.57 N +ATOM 1006 CA ALA A 124 -46.036 -56.337 30.180 1.00 52.33 C +ATOM 1007 C ALA A 124 -46.437 -55.058 30.900 1.00 52.59 C +ATOM 1008 O ALA A 124 -47.375 -54.374 30.475 1.00 49.89 O +ATOM 1009 CB ALA A 124 -46.934 -57.498 30.605 1.00 53.64 C +ATOM 4041 H ALA A 124 -44.401 -57.497 30.933 1.00 20.00 H +ATOM 4042 HA ALA A 124 -46.182 -56.177 29.101 1.00 20.00 H +ATOM 4043 HB1 ALA A 124 -47.986 -57.234 30.422 1.00 20.00 H +ATOM 4044 HB2 ALA A 124 -46.674 -58.394 30.023 1.00 20.00 H +ATOM 4045 HB3 ALA A 124 -46.788 -57.701 31.676 1.00 20.00 H +ATOM 1010 N GLU A 125 -45.726 -54.704 31.977 1.00 50.64 N +ATOM 1011 CA GLU A 125 -46.155 -53.594 32.826 1.00 48.30 C +ATOM 1012 C GLU A 125 -46.263 -52.285 32.058 1.00 47.60 C +ATOM 1013 O GLU A 125 -47.029 -51.395 32.448 1.00 55.83 O +ATOM 1014 CB GLU A 125 -45.197 -53.429 34.010 1.00 57.48 C +ATOM 1015 CG GLU A 125 -45.823 -52.717 35.209 1.00 65.27 C +ATOM 1016 CD GLU A 125 -44.792 -52.243 36.209 1.00 69.33 C +ATOM 1017 OE1 GLU A 125 -44.155 -53.100 36.856 1.00 73.91 O +ATOM 1018 OE2 GLU A 125 -44.609 -51.013 36.328 1.00 66.97 O +ATOM 4046 H GLU A 125 -44.891 -55.205 32.204 1.00 20.00 H +ATOM 4047 HA GLU A 125 -47.150 -53.828 33.232 1.00 20.00 H +ATOM 4048 HB2 GLU A 125 -44.867 -54.428 34.332 1.00 20.00 H +ATOM 4049 HB3 GLU A 125 -44.327 -52.846 33.675 1.00 20.00 H +ATOM 4050 HG2 GLU A 125 -46.388 -51.846 34.846 1.00 20.00 H +ATOM 4051 HG3 GLU A 125 -46.509 -53.414 35.714 1.00 20.00 H +ATOM 1019 N ILE A 126 -45.519 -52.147 30.963 1.00 44.49 N +ATOM 1020 CA ILE A 126 -45.575 -50.946 30.147 1.00 46.63 C +ATOM 1021 C ILE A 126 -46.180 -51.212 28.771 1.00 48.36 C +ATOM 1022 O ILE A 126 -46.046 -50.386 27.866 1.00 46.98 O +ATOM 1023 CB ILE A 126 -44.181 -50.301 30.033 1.00 51.99 C +ATOM 1024 CG1 ILE A 126 -43.242 -51.201 29.238 1.00 53.08 C +ATOM 1025 CG2 ILE A 126 -43.606 -50.059 31.418 1.00 51.00 C +ATOM 1026 CD1 ILE A 126 -41.777 -50.920 29.479 1.00 57.52 C +ATOM 4052 H ILE A 126 -44.905 -52.889 30.695 1.00 20.00 H +ATOM 4053 HA ILE A 126 -46.226 -50.219 30.654 1.00 20.00 H +ATOM 4054 HB ILE A 126 -44.279 -49.337 29.512 1.00 20.00 H +ATOM 4055 HG12 ILE A 126 -43.445 -52.246 29.516 1.00 20.00 H +ATOM 4056 HG13 ILE A 126 -43.451 -51.060 28.167 1.00 20.00 H +ATOM 4057 HG21 ILE A 126 -42.611 -49.598 31.327 1.00 20.00 H +ATOM 4058 HG22 ILE A 126 -44.271 -49.386 31.979 1.00 20.00 H +ATOM 4059 HG23 ILE A 126 -43.519 -51.017 31.951 1.00 20.00 H +ATOM 4060 HD11 ILE A 126 -41.167 -51.606 28.873 1.00 20.00 H +ATOM 4061 HD12 ILE A 126 -41.551 -49.881 29.195 1.00 20.00 H +ATOM 4062 HD13 ILE A 126 -41.546 -51.067 30.544 1.00 20.00 H +ATOM 1027 N ALA A 127 -46.852 -52.348 28.593 1.00 49.78 N +ATOM 1028 CA ALA A 127 -47.554 -52.585 27.340 1.00 52.28 C +ATOM 1029 C ALA A 127 -48.800 -51.710 27.268 1.00 49.17 C +ATOM 1030 O ALA A 127 -49.457 -51.452 28.280 1.00 47.55 O +ATOM 1031 CB ALA A 127 -47.922 -54.062 27.199 1.00 49.54 C +ATOM 4063 H ALA A 127 -46.874 -53.036 29.318 1.00 20.00 H +ATOM 4064 HA ALA A 127 -46.895 -52.314 26.502 1.00 20.00 H +ATOM 4065 HB1 ALA A 127 -48.451 -54.220 26.247 1.00 20.00 H +ATOM 4066 HB2 ALA A 127 -47.006 -54.671 27.215 1.00 20.00 H +ATOM 4067 HB3 ALA A 127 -48.574 -54.359 28.034 1.00 20.00 H +ATOM 1032 N ARG A 128 -49.098 -51.215 26.068 1.00 56.11 N +ATOM 1033 CA ARG A 128 -50.337 -50.478 25.845 1.00 54.76 C +ATOM 1034 C ARG A 128 -51.361 -51.383 25.170 1.00 54.88 C +ATOM 1035 O ARG A 128 -51.002 -52.161 24.279 1.00 50.19 O +ATOM 1036 CB ARG A 128 -50.100 -49.245 24.968 1.00 54.94 C +ATOM 1037 CG ARG A 128 -49.106 -48.235 25.530 1.00 61.17 C +ATOM 1038 CD ARG A 128 -49.634 -47.564 26.782 1.00 64.34 C +ATOM 1039 NE ARG A 128 -50.724 -46.625 26.514 0.00 62.85 N +ATOM 1040 CZ ARG A 128 -50.561 -45.313 26.370 0.00 63.15 C +ATOM 1041 NH1 ARG A 128 -51.608 -44.534 26.135 0.00 63.49 N +ATOM 1042 NH2 ARG A 128 -49.350 -44.780 26.464 0.00 63.50 N +ATOM 4068 H ARG A 128 -48.462 -51.351 25.308 1.00 20.00 H +ATOM 4069 HA ARG A 128 -50.745 -50.146 26.811 1.00 20.00 H +ATOM 4070 HB2 ARG A 128 -49.724 -49.587 23.993 1.00 20.00 H +ATOM 4071 HB3 ARG A 128 -51.064 -48.734 24.830 1.00 20.00 H +ATOM 4072 HG2 ARG A 128 -48.168 -48.756 25.773 1.00 20.00 H +ATOM 4073 HG3 ARG A 128 -48.911 -47.465 24.769 1.00 20.00 H +ATOM 4074 HD2 ARG A 128 -50.002 -48.342 27.467 1.00 20.00 H +ATOM 4075 HD3 ARG A 128 -48.809 -47.015 27.260 1.00 20.00 H +ATOM 4076 HE ARG A 128 -51.650 -46.993 26.434 0.00 20.00 H +ATOM 4077 HH11 ARG A 128 -51.484 -43.547 26.029 0.00 20.00 H +ATOM 4078 HH12 ARG A 128 -52.522 -44.933 26.064 0.00 20.00 H +ATOM 4079 HH21 ARG A 128 -49.228 -43.793 26.358 0.00 20.00 H +ATOM 4080 HH22 ARG A 128 -48.559 -45.365 26.641 0.00 20.00 H +ATOM 1043 N PRO A 129 -52.656 -51.304 25.532 1.00 59.39 N +ATOM 1044 CA PRO A 129 -53.254 -50.356 26.482 1.00 59.08 C +ATOM 1045 C PRO A 129 -52.975 -50.664 27.961 1.00 59.82 C +ATOM 1046 O PRO A 129 -53.034 -49.740 28.777 1.00 68.01 O +ATOM 1047 CB PRO A 129 -54.754 -50.475 26.189 1.00 57.30 C +ATOM 1048 CG PRO A 129 -54.921 -51.853 25.663 1.00 52.54 C +ATOM 1049 CD PRO A 129 -53.683 -52.116 24.852 1.00 55.94 C +ATOM 4081 HA PRO A 129 -52.920 -49.333 26.256 1.00 20.00 H +ATOM 4082 HB2 PRO A 129 -55.342 -50.336 27.108 1.00 20.00 H +ATOM 4083 HB3 PRO A 129 -55.064 -49.732 25.439 1.00 20.00 H +ATOM 4084 HG2 PRO A 129 -55.002 -52.575 26.489 1.00 20.00 H +ATOM 4085 HG3 PRO A 129 -55.818 -51.918 25.030 1.00 20.00 H +ATOM 4086 HD2 PRO A 129 -53.418 -53.183 24.871 1.00 20.00 H +ATOM 4087 HD3 PRO A 129 -53.817 -51.790 23.810 1.00 20.00 H +ATOM 1050 N ASP A 130 -52.688 -51.919 28.299 1.00 56.31 N +ATOM 1051 CA ASP A 130 -52.343 -52.288 29.674 1.00 56.98 C +ATOM 1052 C ASP A 130 -51.612 -53.637 29.669 1.00 57.82 C +ATOM 1053 O ASP A 130 -51.280 -54.185 28.614 1.00 52.51 O +ATOM 1054 CB ASP A 130 -53.583 -52.320 30.566 1.00 62.31 C +ATOM 1055 CG ASP A 130 -54.677 -53.208 30.016 1.00 66.02 C +ATOM 1056 OD1 ASP A 130 -54.460 -54.428 29.884 1.00 70.08 O +ATOM 1057 OD2 ASP A 130 -55.769 -52.682 29.722 1.00 68.67 O +ATOM 4088 H ASP A 130 -52.708 -52.629 27.595 1.00 20.00 H +ATOM 4089 HA ASP A 130 -51.654 -51.533 30.080 1.00 20.00 H +ATOM 4090 HB2 ASP A 130 -53.292 -52.694 31.559 1.00 20.00 H +ATOM 4091 HB3 ASP A 130 -53.975 -51.297 30.660 1.00 20.00 H +ATOM 1058 N ASP A 131 -51.377 -54.178 30.873 1.00 63.20 N +ATOM 1059 CA ASP A 131 -50.557 -55.371 31.068 1.00 73.44 C +ATOM 1060 C ASP A 131 -51.290 -56.670 30.741 1.00 63.11 C +ATOM 1061 O ASP A 131 -50.681 -57.748 30.833 1.00 62.58 O +ATOM 1062 CB ASP A 131 -49.983 -55.401 32.508 1.00 75.80 C +ATOM 1063 CG ASP A 131 -51.020 -55.821 33.579 1.00 80.12 C +ATOM 1064 OD1 ASP A 131 -52.214 -56.017 33.237 1.00115.98 O +ATOM 1065 OD2 ASP A 131 -50.625 -55.966 34.758 1.00 76.43 O +ATOM 4092 H ASP A 131 -51.783 -53.743 31.677 1.00 20.00 H +ATOM 4093 HA ASP A 131 -49.697 -55.305 30.385 1.00 20.00 H +ATOM 4094 HB2 ASP A 131 -49.147 -56.115 32.534 1.00 20.00 H +ATOM 4095 HB3 ASP A 131 -49.614 -54.395 32.757 1.00 20.00 H +ATOM 1066 N SER A 132 -52.555 -56.596 30.293 1.00 86.87 N +ATOM 1067 CA SER A 132 -53.247 -57.793 29.838 1.00 57.17 C +ATOM 1068 C SER A 132 -52.867 -58.178 28.419 1.00 53.19 C +ATOM 1069 O SER A 132 -53.139 -59.314 28.004 1.00 51.22 O +ATOM 1070 CB SER A 132 -54.764 -57.607 29.916 1.00 58.28 C +ATOM 1071 OG SER A 132 -55.188 -56.531 29.090 1.00 56.09 O +ATOM 4096 H SER A 132 -53.024 -55.713 30.272 1.00 20.00 H +ATOM 4097 HA SER A 132 -52.977 -58.630 30.499 1.00 20.00 H +ATOM 4098 HB2 SER A 132 -55.257 -58.532 29.583 1.00 20.00 H +ATOM 4099 HB3 SER A 132 -55.047 -57.394 30.957 1.00 20.00 H +ATOM 4100 HG SER A 132 -55.050 -55.708 29.545 1.00 20.00 H +ATOM 1072 N LEU A 133 -52.261 -57.255 27.670 1.00 49.18 N +ATOM 1073 CA LEU A 133 -51.757 -57.532 26.328 1.00 48.82 C +ATOM 1074 C LEU A 133 -50.354 -58.103 26.459 1.00 55.70 C +ATOM 1075 O LEU A 133 -49.389 -57.374 26.707 1.00 59.81 O +ATOM 1076 CB LEU A 133 -51.744 -56.271 25.481 1.00 42.27 C +ATOM 1077 CG LEU A 133 -51.797 -56.578 23.987 1.00 48.96 C +ATOM 1078 CD1 LEU A 133 -53.223 -56.897 23.589 1.00 44.50 C +ATOM 1079 CD2 LEU A 133 -51.234 -55.446 23.155 1.00 53.40 C +ATOM 4101 H LEU A 133 -52.147 -56.334 28.044 1.00 20.00 H +ATOM 4102 HA LEU A 133 -52.399 -58.280 25.840 1.00 20.00 H +ATOM 4103 HB2 LEU A 133 -52.617 -55.657 25.747 1.00 20.00 H +ATOM 4104 HB3 LEU A 133 -50.822 -55.710 25.695 1.00 20.00 H +ATOM 4105 HG LEU A 133 -51.184 -57.473 23.804 1.00 20.00 H +ATOM 4106 HD11 LEU A 133 -53.263 -57.118 22.512 1.00 20.00 H +ATOM 4107 HD12 LEU A 133 -53.575 -57.771 24.156 1.00 20.00 H +ATOM 4108 HD13 LEU A 133 -53.867 -56.033 23.810 1.00 20.00 H +ATOM 4109 HD21 LEU A 133 -51.292 -55.710 22.089 1.00 20.00 H +ATOM 4110 HD22 LEU A 133 -51.817 -54.531 23.339 1.00 20.00 H +ATOM 4111 HD23 LEU A 133 -50.184 -55.274 23.433 1.00 20.00 H +ATOM 1080 N GLU A 134 -50.239 -59.409 26.310 1.00 49.65 N +ATOM 1081 CA GLU A 134 -48.981 -60.106 26.494 1.00 49.92 C +ATOM 1082 C GLU A 134 -47.987 -59.697 25.404 1.00 55.63 C +ATOM 1083 O GLU A 134 -48.358 -59.683 24.217 1.00 55.97 O +ATOM 1084 CB GLU A 134 -49.258 -61.605 26.468 1.00 51.56 C +ATOM 1085 CG GLU A 134 -48.079 -62.514 26.639 1.00 57.46 C +ATOM 1086 CD GLU A 134 -48.537 -63.942 26.833 1.00 60.87 C +ATOM 1087 OE1 GLU A 134 -48.378 -64.487 27.946 1.00 61.43 O +ATOM 1088 OE2 GLU A 134 -49.077 -64.514 25.864 1.00 60.24 O +ATOM 4112 H GLU A 134 -51.050 -59.938 26.061 1.00 20.00 H +ATOM 4113 HA GLU A 134 -48.554 -59.845 27.473 1.00 20.00 H +ATOM 4114 HB2 GLU A 134 -49.969 -61.826 27.278 1.00 20.00 H +ATOM 4115 HB3 GLU A 134 -49.722 -61.841 25.499 1.00 20.00 H +ATOM 4116 HG2 GLU A 134 -47.444 -62.456 25.743 1.00 20.00 H +ATOM 4117 HG3 GLU A 134 -47.501 -62.196 27.519 1.00 20.00 H +ATOM 1089 N PRO A 135 -46.754 -59.334 25.755 1.00 46.10 N +ATOM 1090 CA PRO A 135 -45.781 -58.953 24.725 1.00 43.31 C +ATOM 1091 C PRO A 135 -45.341 -60.157 23.909 1.00 43.31 C +ATOM 1092 O PRO A 135 -45.646 -61.307 24.228 1.00 48.02 O +ATOM 1093 CB PRO A 135 -44.609 -58.363 25.524 1.00 45.86 C +ATOM 1094 CG PRO A 135 -45.147 -58.102 26.899 1.00 45.16 C +ATOM 1095 CD PRO A 135 -46.208 -59.146 27.112 1.00 46.86 C +ATOM 4118 HA PRO A 135 -46.201 -58.183 24.060 1.00 20.00 H +ATOM 4119 HB2 PRO A 135 -43.775 -59.079 25.568 1.00 20.00 H +ATOM 4120 HB3 PRO A 135 -44.264 -57.426 25.063 1.00 20.00 H +ATOM 4121 HG2 PRO A 135 -44.350 -58.203 27.651 1.00 20.00 H +ATOM 4122 HG3 PRO A 135 -45.581 -57.093 26.958 1.00 20.00 H +ATOM 4123 HD2 PRO A 135 -46.983 -58.788 27.806 1.00 20.00 H +ATOM 4124 HD3 PRO A 135 -45.774 -60.080 27.498 1.00 20.00 H +ATOM 1096 N PHE A 136 -44.596 -59.874 22.839 1.00 49.18 N +ATOM 1097 CA PHE A 136 -44.208 -60.938 21.917 1.00 45.53 C +ATOM 1098 C PHE A 136 -43.362 -62.002 22.605 1.00 48.06 C +ATOM 1099 O PHE A 136 -43.620 -63.203 22.467 1.00 49.51 O +ATOM 1100 CB PHE A 136 -43.454 -60.358 20.719 1.00 49.40 C +ATOM 1101 CG PHE A 136 -42.898 -61.407 19.788 1.00 50.18 C +ATOM 1102 CD1 PHE A 136 -43.698 -61.976 18.806 1.00 51.21 C +ATOM 1103 CD2 PHE A 136 -41.576 -61.823 19.892 1.00 52.16 C +ATOM 1104 CE1 PHE A 136 -43.194 -62.941 17.957 1.00 53.61 C +ATOM 1105 CE2 PHE A 136 -41.069 -62.790 19.044 1.00 52.47 C +ATOM 1106 CZ PHE A 136 -41.880 -63.347 18.074 1.00 54.53 C +ATOM 4125 H PHE A 136 -44.303 -58.933 22.668 1.00 20.00 H +ATOM 4126 HA PHE A 136 -45.119 -61.424 21.538 1.00 20.00 H +ATOM 4127 HB2 PHE A 136 -44.145 -59.719 20.150 1.00 20.00 H +ATOM 4128 HB3 PHE A 136 -42.618 -59.750 21.096 1.00 20.00 H +ATOM 4129 HD1 PHE A 136 -44.726 -61.660 18.705 1.00 20.00 H +ATOM 4130 HD2 PHE A 136 -40.937 -61.385 20.645 1.00 20.00 H +ATOM 4131 HE1 PHE A 136 -43.828 -63.379 17.201 1.00 20.00 H +ATOM 4132 HE2 PHE A 136 -40.042 -63.109 19.139 1.00 20.00 H +ATOM 4133 HZ PHE A 136 -41.486 -64.100 17.407 1.00 20.00 H +ATOM 1107 N PHE A 137 -42.340 -61.578 23.348 1.00 46.92 N +ATOM 1108 CA PHE A 137 -41.395 -62.543 23.895 1.00 46.56 C +ATOM 1109 C PHE A 137 -42.044 -63.422 24.952 1.00 46.58 C +ATOM 1110 O PHE A 137 -41.746 -64.617 25.035 1.00 48.40 O +ATOM 1111 CB PHE A 137 -40.170 -61.829 24.468 1.00 43.42 C +ATOM 1112 CG PHE A 137 -38.958 -62.703 24.552 1.00 47.23 C +ATOM 1113 CD1 PHE A 137 -38.136 -62.871 23.451 1.00 52.02 C +ATOM 1114 CD2 PHE A 137 -38.659 -63.383 25.720 1.00 51.95 C +ATOM 1115 CE1 PHE A 137 -37.028 -63.689 23.517 1.00 53.97 C +ATOM 1116 CE2 PHE A 137 -37.547 -64.203 25.791 1.00 53.20 C +ATOM 1117 CZ PHE A 137 -36.733 -64.355 24.688 1.00 51.26 C +ATOM 4134 H PHE A 137 -42.222 -60.602 23.529 1.00 20.00 H +ATOM 4135 HA PHE A 137 -41.050 -63.196 23.080 1.00 20.00 H +ATOM 4136 HB2 PHE A 137 -39.935 -60.968 23.824 1.00 20.00 H +ATOM 4137 HB3 PHE A 137 -40.415 -61.474 25.480 1.00 20.00 H +ATOM 4138 HD1 PHE A 137 -38.365 -62.356 22.530 1.00 20.00 H +ATOM 4139 HD2 PHE A 137 -39.299 -63.272 26.583 1.00 20.00 H +ATOM 4140 HE1 PHE A 137 -36.392 -63.808 22.653 1.00 20.00 H +ATOM 4141 HE2 PHE A 137 -37.317 -64.723 26.709 1.00 20.00 H +ATOM 4142 HZ PHE A 137 -35.865 -64.995 24.741 1.00 20.00 H +ATOM 1118 N ASP A 138 -42.920 -62.850 25.778 1.00 45.59 N +ATOM 1119 CA ASP A 138 -43.678 -63.667 26.717 1.00 44.49 C +ATOM 1120 C ASP A 138 -44.416 -64.783 25.992 1.00 46.81 C +ATOM 1121 O ASP A 138 -44.387 -65.943 26.418 1.00 48.46 O +ATOM 1122 CB ASP A 138 -44.652 -62.794 27.505 1.00 48.32 C +ATOM 1123 CG ASP A 138 -43.957 -61.952 28.547 1.00 55.69 C +ATOM 1124 OD1 ASP A 138 -43.978 -62.334 29.739 1.00 60.94 O +ATOM 1125 OD2 ASP A 138 -43.364 -60.924 28.165 1.00 50.41 O +ATOM 4143 H ASP A 138 -43.057 -61.860 25.753 1.00 20.00 H +ATOM 4144 HA ASP A 138 -42.980 -64.128 27.432 1.00 20.00 H +ATOM 4145 HB2 ASP A 138 -45.175 -62.127 26.804 1.00 20.00 H +ATOM 4146 HB3 ASP A 138 -45.383 -63.445 28.007 1.00 20.00 H +ATOM 1126 N SER A 139 -45.056 -64.453 24.868 1.00 46.69 N +ATOM 1127 CA SER A 139 -45.813 -65.455 24.126 1.00 47.43 C +ATOM 1128 C SER A 139 -44.898 -66.487 23.481 1.00 48.00 C +ATOM 1129 O SER A 139 -45.238 -67.674 23.417 1.00 45.92 O +ATOM 1130 CB SER A 139 -46.677 -64.777 23.065 1.00 49.55 C +ATOM 1131 OG SER A 139 -47.694 -64.007 23.669 1.00 51.21 O +ATOM 4147 H SER A 139 -45.016 -63.512 24.532 1.00 20.00 H +ATOM 4148 HA SER A 139 -46.482 -65.982 24.822 1.00 20.00 H +ATOM 4149 HB2 SER A 139 -46.044 -64.121 22.449 1.00 20.00 H +ATOM 4150 HB3 SER A 139 -47.137 -65.547 22.428 1.00 20.00 H +ATOM 4151 HG SER A 139 -48.081 -64.498 24.384 1.00 20.00 H +ATOM 1132 N LEU A 140 -43.746 -66.049 22.971 1.00 49.03 N +ATOM 1133 CA LEU A 140 -42.818 -66.968 22.322 1.00 50.05 C +ATOM 1134 C LEU A 140 -42.324 -68.029 23.294 1.00 46.96 C +ATOM 1135 O LEU A 140 -42.267 -69.218 22.964 1.00 46.85 O +ATOM 1136 CB LEU A 140 -41.641 -66.188 21.740 1.00 52.57 C +ATOM 1137 CG LEU A 140 -40.516 -67.022 21.139 1.00 59.18 C +ATOM 1138 CD1 LEU A 140 -40.867 -67.454 19.727 1.00 60.66 C +ATOM 1139 CD2 LEU A 140 -39.225 -66.232 21.164 1.00 61.62 C +ATOM 4152 H LEU A 140 -43.516 -65.078 23.035 1.00 20.00 H +ATOM 4153 HA LEU A 140 -43.336 -67.475 21.494 1.00 20.00 H +ATOM 4154 HB2 LEU A 140 -42.032 -65.531 20.949 1.00 20.00 H +ATOM 4155 HB3 LEU A 140 -41.212 -65.576 22.547 1.00 20.00 H +ATOM 4156 HG LEU A 140 -40.385 -67.923 21.756 1.00 20.00 H +ATOM 4157 HD11 LEU A 140 -40.044 -68.054 19.311 1.00 20.00 H +ATOM 4158 HD12 LEU A 140 -41.787 -68.057 19.746 1.00 20.00 H +ATOM 4159 HD13 LEU A 140 -41.025 -66.564 19.100 1.00 20.00 H +ATOM 4160 HD21 LEU A 140 -38.416 -66.837 20.729 1.00 20.00 H +ATOM 4161 HD22 LEU A 140 -39.348 -65.310 20.577 1.00 20.00 H +ATOM 4162 HD23 LEU A 140 -38.973 -65.975 22.203 1.00 20.00 H +ATOM 1140 N VAL A 141 -41.965 -67.610 24.506 1.00 47.46 N +ATOM 1141 CA VAL A 141 -41.437 -68.547 25.493 1.00 47.42 C +ATOM 1142 C VAL A 141 -42.516 -69.523 25.949 1.00 48.27 C +ATOM 1143 O VAL A 141 -42.264 -70.725 26.095 1.00 52.02 O +ATOM 1144 CB VAL A 141 -40.822 -67.781 26.678 1.00 46.92 C +ATOM 1145 CG1 VAL A 141 -40.595 -68.714 27.856 1.00 46.89 C +ATOM 1146 CG2 VAL A 141 -39.522 -67.130 26.249 1.00 45.80 C +ATOM 4163 H VAL A 141 -42.058 -66.643 24.743 1.00 20.00 H +ATOM 4164 HA VAL A 141 -40.633 -69.133 25.024 1.00 20.00 H +ATOM 4165 HB VAL A 141 -41.526 -66.993 26.985 1.00 20.00 H +ATOM 4166 HG11 VAL A 141 -40.156 -68.150 28.692 1.00 20.00 H +ATOM 4167 HG12 VAL A 141 -41.556 -69.147 28.171 1.00 20.00 H +ATOM 4168 HG13 VAL A 141 -39.909 -69.521 27.558 1.00 20.00 H +ATOM 4169 HG21 VAL A 141 -39.087 -66.584 27.099 1.00 20.00 H +ATOM 4170 HG22 VAL A 141 -38.818 -67.905 25.912 1.00 20.00 H +ATOM 4171 HG23 VAL A 141 -39.718 -66.429 25.425 1.00 20.00 H +ATOM 1147 N LYS A 142 -43.731 -69.028 26.183 1.00 52.82 N +ATOM 1148 CA LYS A 142 -44.802 -69.905 26.647 1.00 54.66 C +ATOM 1149 C LYS A 142 -45.173 -70.950 25.600 1.00 53.12 C +ATOM 1150 O LYS A 142 -45.494 -72.094 25.943 1.00 52.97 O +ATOM 1151 CB LYS A 142 -46.033 -69.083 27.027 1.00 56.66 C +ATOM 1152 CG LYS A 142 -45.926 -68.343 28.349 1.00 59.02 C +ATOM 1153 CD LYS A 142 -47.288 -67.791 28.741 1.00 64.72 C +ATOM 1154 CE LYS A 142 -47.212 -66.857 29.937 1.00 69.64 C +ATOM 1155 NZ LYS A 142 -46.577 -65.553 29.594 1.00 75.13 N +ATOM 4172 H LYS A 142 -43.909 -68.054 26.041 1.00 20.00 H +ATOM 4173 HA LYS A 142 -44.459 -70.435 27.548 1.00 20.00 H +ATOM 4174 HB2 LYS A 142 -46.207 -68.341 26.233 1.00 20.00 H +ATOM 4175 HB3 LYS A 142 -46.894 -69.765 27.086 1.00 20.00 H +ATOM 4176 HG2 LYS A 142 -45.575 -69.036 29.128 1.00 20.00 H +ATOM 4177 HG3 LYS A 142 -45.211 -67.513 28.246 1.00 20.00 H +ATOM 4178 HD2 LYS A 142 -47.704 -67.237 27.886 1.00 20.00 H +ATOM 4179 HD3 LYS A 142 -47.951 -68.632 28.991 1.00 20.00 H +ATOM 4180 HE2 LYS A 142 -48.231 -66.669 30.305 1.00 20.00 H +ATOM 4181 HE3 LYS A 142 -46.621 -67.342 30.728 1.00 20.00 H +ATOM 4182 HZ1 LYS A 142 -46.437 -65.020 30.429 1.00 20.00 H +ATOM 4183 HZ2 LYS A 142 -45.695 -65.718 29.152 1.00 20.00 H +ATOM 4184 HZ3 LYS A 142 -47.173 -65.046 28.971 1.00 20.00 H +ATOM 1156 N GLN A 143 -45.133 -70.579 24.318 1.00 53.70 N +ATOM 1157 CA GLN A 143 -45.636 -71.466 23.273 1.00 52.26 C +ATOM 1158 C GLN A 143 -44.581 -72.444 22.776 1.00 56.15 C +ATOM 1159 O GLN A 143 -44.930 -73.482 22.203 1.00 53.11 O +ATOM 1160 CB GLN A 143 -46.181 -70.640 22.104 1.00 51.60 C +ATOM 1161 CG GLN A 143 -47.472 -69.895 22.419 1.00 49.52 C +ATOM 1162 CD GLN A 143 -47.888 -68.949 21.308 1.00 51.05 C +ATOM 1163 OE1 GLN A 143 -47.733 -69.254 20.125 1.00 50.85 O +ATOM 1164 NE2 GLN A 143 -48.414 -67.790 21.685 1.00 39.97 N +ATOM 4185 H GLN A 143 -44.756 -69.686 24.072 1.00 20.00 H +ATOM 4186 HA GLN A 143 -46.471 -72.053 23.684 1.00 20.00 H +ATOM 4187 HB2 GLN A 143 -45.417 -69.902 21.816 1.00 20.00 H +ATOM 4188 HB3 GLN A 143 -46.371 -71.319 21.260 1.00 20.00 H +ATOM 4189 HG2 GLN A 143 -48.275 -70.631 22.573 1.00 20.00 H +ATOM 4190 HG3 GLN A 143 -47.326 -69.313 23.341 1.00 20.00 H +ATOM 4191 HE21 GLN A 143 -48.702 -67.124 20.997 1.00 20.00 H +ATOM 4192 HE22 GLN A 143 -48.522 -67.583 22.657 1.00 20.00 H +ATOM 1165 N THR A 144 -43.307 -72.142 22.982 1.00 52.07 N +ATOM 1166 CA THR A 144 -42.207 -72.965 22.500 1.00 55.02 C +ATOM 1167 C THR A 144 -41.348 -73.429 23.672 1.00 57.21 C +ATOM 1168 O THR A 144 -41.674 -73.214 24.842 1.00 58.97 O +ATOM 1169 CB THR A 144 -41.355 -72.195 21.488 1.00 55.70 C +ATOM 1170 OG1 THR A 144 -40.722 -71.094 22.151 1.00 53.03 O +ATOM 1171 CG2 THR A 144 -42.221 -71.661 20.367 1.00 58.21 C +ATOM 4193 H THR A 144 -43.091 -71.310 23.493 1.00 20.00 H +ATOM 4194 HA THR A 144 -42.615 -73.855 21.999 1.00 20.00 H +ATOM 4195 HB THR A 144 -40.598 -72.874 21.068 1.00 20.00 H +ATOM 4196 HG1 THR A 144 -41.363 -70.628 22.674 1.00 20.00 H +ATOM 4197 HG21 THR A 144 -41.595 -71.111 19.649 1.00 20.00 H +ATOM 4198 HG22 THR A 144 -42.716 -72.499 19.855 1.00 20.00 H +ATOM 4199 HG23 THR A 144 -42.982 -70.985 20.782 1.00 20.00 H +ATOM 1172 N HIS A 145 -40.232 -74.074 23.334 1.00 54.11 N +ATOM 1173 CA HIS A 145 -39.227 -74.472 24.309 1.00 61.60 C +ATOM 1174 C HIS A 145 -38.047 -73.510 24.348 1.00 58.30 C +ATOM 1175 O HIS A 145 -36.966 -73.883 24.819 1.00 61.93 O +ATOM 1176 CB HIS A 145 -38.738 -75.891 24.018 1.00 66.56 C +ATOM 1177 CG HIS A 145 -39.740 -76.954 24.343 1.00 72.35 C +ATOM 1178 ND1 HIS A 145 -40.578 -77.503 23.397 1.00 74.15 N +ATOM 1179 CD2 HIS A 145 -40.040 -77.564 25.513 1.00 73.78 C +ATOM 1180 CE1 HIS A 145 -41.349 -78.410 23.970 1.00 73.67 C +ATOM 1181 NE2 HIS A 145 -41.044 -78.466 25.254 1.00 74.52 N +ATOM 4200 H HIS A 145 -40.078 -74.294 22.371 1.00 20.00 H +ATOM 4201 HA HIS A 145 -39.689 -74.476 25.307 1.00 20.00 H +ATOM 4202 HB2 HIS A 145 -38.493 -75.961 22.948 1.00 20.00 H +ATOM 4203 HB3 HIS A 145 -37.832 -76.075 24.614 1.00 20.00 H +ATOM 6045 HD1 HIS A 145 -40.599 -77.254 22.429 1.00 20.00 H +ATOM 4204 HD2 HIS A 145 -39.577 -77.377 26.471 1.00 20.00 H +ATOM 4205 HE1 HIS A 145 -42.101 -79.005 23.473 1.00 20.00 H +ATOM 1182 N VAL A 146 -38.232 -72.292 23.859 1.00 54.32 N +ATOM 1183 CA VAL A 146 -37.138 -71.314 23.805 1.00 54.50 C +ATOM 1184 C VAL A 146 -36.826 -70.830 25.212 1.00 52.99 C +ATOM 1185 O VAL A 146 -37.748 -70.429 25.947 1.00 55.93 O +ATOM 1186 CB VAL A 146 -37.516 -70.149 22.891 1.00 59.39 C +ATOM 1187 CG1 VAL A 146 -36.505 -69.027 23.018 1.00 55.56 C +ATOM 1188 CG2 VAL A 146 -37.622 -70.621 21.446 1.00 61.41 C +ATOM 4206 H VAL A 146 -39.136 -72.033 23.519 1.00 20.00 H +ATOM 4207 HA VAL A 146 -36.240 -71.799 23.396 1.00 20.00 H +ATOM 4208 HB VAL A 146 -38.500 -69.769 23.204 1.00 20.00 H +ATOM 4209 HG11 VAL A 146 -36.792 -68.198 22.355 1.00 20.00 H +ATOM 4210 HG12 VAL A 146 -36.480 -68.672 24.059 1.00 20.00 H +ATOM 4211 HG13 VAL A 146 -35.509 -69.397 22.733 1.00 20.00 H +ATOM 4212 HG21 VAL A 146 -37.894 -69.772 20.802 1.00 20.00 H +ATOM 4213 HG22 VAL A 146 -36.654 -71.031 21.122 1.00 20.00 H +ATOM 4214 HG23 VAL A 146 -38.394 -71.401 21.371 1.00 20.00 H +ATOM 1189 N PRO A 147 -35.563 -70.847 25.641 1.00 64.38 N +ATOM 1190 CA PRO A 147 -35.229 -70.340 26.975 1.00 51.54 C +ATOM 1191 C PRO A 147 -35.604 -68.873 27.127 1.00 45.03 C +ATOM 1192 O PRO A 147 -35.539 -68.092 26.176 1.00 50.56 O +ATOM 1193 CB PRO A 147 -33.715 -70.547 27.065 1.00 47.57 C +ATOM 1194 CG PRO A 147 -33.449 -71.694 26.146 1.00 47.45 C +ATOM 1195 CD PRO A 147 -34.414 -71.515 25.002 1.00 55.55 C +ATOM 4215 HA PRO A 147 -35.731 -70.935 27.752 1.00 20.00 H +ATOM 4216 HB2 PRO A 147 -33.177 -69.647 26.732 1.00 20.00 H +ATOM 4217 HB3 PRO A 147 -33.415 -70.794 28.094 1.00 20.00 H +ATOM 4218 HG2 PRO A 147 -32.411 -71.665 25.783 1.00 20.00 H +ATOM 4219 HG3 PRO A 147 -33.632 -72.650 26.659 1.00 20.00 H +ATOM 4220 HD2 PRO A 147 -34.707 -72.486 24.576 1.00 20.00 H +ATOM 4221 HD3 PRO A 147 -33.979 -70.885 24.212 1.00 20.00 H +ATOM 1196 N ASN A 148 -36.006 -68.509 28.345 1.00 42.82 N +ATOM 1197 CA ASN A 148 -36.484 -67.161 28.650 1.00 43.61 C +ATOM 1198 C ASN A 148 -35.297 -66.198 28.725 1.00 44.22 C +ATOM 1199 O ASN A 148 -34.923 -65.692 29.784 1.00 48.44 O +ATOM 1200 CB ASN A 148 -37.284 -67.176 29.945 1.00 45.23 C +ATOM 1201 CG ASN A 148 -38.023 -65.880 30.191 1.00 47.11 C +ATOM 1202 OD1 ASN A 148 -38.181 -65.058 29.287 1.00 41.99 O +ATOM 1203 ND2 ASN A 148 -38.490 -65.692 31.420 1.00 46.06 N +ATOM 4222 H ASN A 148 -35.980 -69.186 29.081 1.00 20.00 H +ATOM 4223 HA ASN A 148 -37.147 -66.824 27.840 1.00 20.00 H +ATOM 4224 HB2 ASN A 148 -38.017 -67.995 29.896 1.00 20.00 H +ATOM 4225 HB3 ASN A 148 -36.593 -67.352 30.783 1.00 20.00 H +ATOM 4226 HD21 ASN A 148 -38.993 -64.856 31.642 1.00 20.00 H +ATOM 4227 HD22 ASN A 148 -38.339 -66.386 32.124 1.00 20.00 H +ATOM 1204 N LEU A 149 -34.711 -65.935 27.558 1.00 42.00 N +ATOM 1205 CA LEU A 149 -33.481 -65.158 27.468 1.00 44.20 C +ATOM 1206 C LEU A 149 -33.276 -64.719 26.026 1.00 40.76 C +ATOM 1207 O LEU A 149 -33.540 -65.485 25.099 1.00 39.48 O +ATOM 1208 CB LEU A 149 -32.276 -65.985 27.952 1.00 45.83 C +ATOM 1209 CG LEU A 149 -30.831 -65.462 28.002 1.00 47.94 C +ATOM 1210 CD1 LEU A 149 -29.990 -66.378 28.883 1.00 48.66 C +ATOM 1211 CD2 LEU A 149 -30.175 -65.345 26.629 1.00 53.89 C +ATOM 4228 H LEU A 149 -35.128 -66.281 26.718 1.00 20.00 H +ATOM 4229 HA LEU A 149 -33.565 -64.262 28.101 1.00 20.00 H +ATOM 4230 HB2 LEU A 149 -32.518 -66.288 28.982 1.00 20.00 H +ATOM 4231 HB3 LEU A 149 -32.248 -66.874 27.306 1.00 20.00 H +ATOM 4232 HG LEU A 149 -30.846 -64.463 28.461 1.00 20.00 H +ATOM 4233 HD11 LEU A 149 -28.956 -66.005 28.919 1.00 20.00 H +ATOM 4234 HD12 LEU A 149 -30.410 -66.395 29.900 1.00 20.00 H +ATOM 4235 HD13 LEU A 149 -29.998 -67.396 28.466 1.00 20.00 H +ATOM 4236 HD21 LEU A 149 -29.149 -64.967 26.744 1.00 20.00 H +ATOM 4237 HD22 LEU A 149 -30.149 -66.335 26.149 1.00 20.00 H +ATOM 4238 HD23 LEU A 149 -30.754 -64.649 26.004 1.00 20.00 H +ATOM 1212 N PHE A 150 -32.802 -63.489 25.844 1.00 41.08 N +ATOM 1213 CA PHE A 150 -32.287 -63.057 24.553 1.00 42.35 C +ATOM 1214 C PHE A 150 -31.067 -62.178 24.787 1.00 44.61 C +ATOM 1215 O PHE A 150 -30.841 -61.671 25.886 1.00 46.36 O +ATOM 1216 CB PHE A 150 -33.349 -62.327 23.703 1.00 40.41 C +ATOM 1217 CG PHE A 150 -33.805 -61.009 24.270 1.00 40.71 C +ATOM 1218 CD1 PHE A 150 -34.873 -60.951 25.149 1.00 45.53 C +ATOM 1219 CD2 PHE A 150 -33.186 -59.825 23.900 1.00 41.43 C +ATOM 1220 CE1 PHE A 150 -35.303 -59.742 25.664 1.00 47.27 C +ATOM 1221 CE2 PHE A 150 -33.609 -58.615 24.413 1.00 42.14 C +ATOM 1222 CZ PHE A 150 -34.669 -58.573 25.296 1.00 44.96 C +ATOM 4239 H PHE A 150 -32.800 -62.847 26.611 1.00 20.00 H +ATOM 4240 HA PHE A 150 -31.961 -63.943 23.989 1.00 20.00 H +ATOM 4241 HB2 PHE A 150 -32.923 -62.143 22.705 1.00 20.00 H +ATOM 4242 HB3 PHE A 150 -34.227 -62.984 23.612 1.00 20.00 H +ATOM 4243 HD1 PHE A 150 -35.377 -61.862 25.436 1.00 20.00 H +ATOM 4244 HD2 PHE A 150 -32.362 -59.849 23.202 1.00 20.00 H +ATOM 4245 HE1 PHE A 150 -36.134 -59.713 26.353 1.00 20.00 H +ATOM 4246 HE2 PHE A 150 -33.111 -57.702 24.124 1.00 20.00 H +ATOM 4247 HZ PHE A 150 -35.001 -57.627 25.698 1.00 20.00 H +ATOM 1223 N SER A 151 -30.268 -62.021 23.738 1.00 42.68 N +ATOM 1224 CA SER A 151 -29.027 -61.270 23.822 1.00 48.46 C +ATOM 1225 C SER A 151 -28.860 -60.442 22.558 1.00 44.77 C +ATOM 1226 O SER A 151 -29.254 -60.861 21.468 1.00 44.97 O +ATOM 1227 CB SER A 151 -27.823 -62.201 24.022 1.00 41.44 C +ATOM 1228 OG SER A 151 -27.693 -63.104 22.939 1.00 45.25 O +ATOM 4248 H SER A 151 -30.528 -62.432 22.864 1.00 20.00 H +ATOM 4249 HA SER A 151 -29.076 -60.584 24.681 1.00 20.00 H +ATOM 4250 HB2 SER A 151 -26.908 -61.595 24.096 1.00 20.00 H +ATOM 4251 HB3 SER A 151 -27.961 -62.772 24.952 1.00 20.00 H +ATOM 4252 HG SER A 151 -28.050 -63.949 23.186 1.00 20.00 H +ATOM 1229 N LEU A 152 -28.270 -59.259 22.717 1.00 44.19 N +ATOM 1230 CA LEU A 152 -28.136 -58.292 21.635 1.00 43.53 C +ATOM 1231 C LEU A 152 -26.680 -57.896 21.451 1.00 43.31 C +ATOM 1232 O LEU A 152 -26.016 -57.496 22.412 1.00 46.14 O +ATOM 1233 CB LEU A 152 -28.973 -57.042 21.912 1.00 44.02 C +ATOM 1234 CG LEU A 152 -30.487 -57.230 21.871 1.00 43.57 C +ATOM 1235 CD1 LEU A 152 -31.194 -55.891 21.973 1.00 45.02 C +ATOM 1236 CD2 LEU A 152 -30.859 -57.935 20.590 1.00 39.12 C +ATOM 4253 H LEU A 152 -27.903 -59.024 23.617 1.00 20.00 H +ATOM 4254 HA LEU A 152 -28.493 -58.745 20.698 1.00 20.00 H +ATOM 4255 HB2 LEU A 152 -28.706 -56.673 22.913 1.00 20.00 H +ATOM 4256 HB3 LEU A 152 -28.707 -56.285 21.160 1.00 20.00 H +ATOM 4257 HG LEU A 152 -30.788 -57.856 22.724 1.00 20.00 H +ATOM 4258 HD11 LEU A 152 -32.282 -56.047 21.942 1.00 20.00 H +ATOM 4259 HD12 LEU A 152 -30.921 -55.403 22.920 1.00 20.00 H +ATOM 4260 HD13 LEU A 152 -30.891 -55.251 21.131 1.00 20.00 H +ATOM 4261 HD21 LEU A 152 -31.949 -58.075 20.551 1.00 20.00 H +ATOM 4262 HD22 LEU A 152 -30.537 -57.328 19.731 1.00 20.00 H +ATOM 4263 HD23 LEU A 152 -30.362 -58.916 20.554 1.00 20.00 H +ATOM 1237 N GLN A 153 -26.196 -57.992 20.215 1.00 41.47 N +ATOM 1238 CA GLN A 153 -24.906 -57.442 19.814 1.00 51.11 C +ATOM 1239 C GLN A 153 -25.162 -56.416 18.716 1.00 48.13 C +ATOM 1240 O GLN A 153 -25.475 -56.788 17.582 1.00 46.19 O +ATOM 1241 CB GLN A 153 -23.967 -58.547 19.329 1.00 51.71 C +ATOM 1242 CG GLN A 153 -22.534 -58.095 19.074 1.00 51.19 C +ATOM 1243 CD GLN A 153 -21.837 -58.927 18.011 1.00 51.88 C +ATOM 1244 OE1 GLN A 153 -22.424 -59.244 16.974 1.00 60.43 O +ATOM 1245 NE2 GLN A 153 -20.583 -59.288 18.264 1.00 47.13 N +ATOM 4264 H GLN A 153 -26.745 -58.465 19.526 1.00 20.00 H +ATOM 4265 HA GLN A 153 -24.439 -56.934 20.670 1.00 20.00 H +ATOM 4266 HB2 GLN A 153 -23.946 -59.339 20.092 1.00 20.00 H +ATOM 4267 HB3 GLN A 153 -24.371 -58.953 18.390 1.00 20.00 H +ATOM 4268 HG2 GLN A 153 -22.549 -57.045 18.745 1.00 20.00 H +ATOM 4269 HG3 GLN A 153 -21.967 -58.177 20.013 1.00 20.00 H +ATOM 4270 HE21 GLN A 153 -20.078 -59.839 17.600 1.00 20.00 H +ATOM 4271 HE22 GLN A 153 -20.145 -59.009 19.118 1.00 20.00 H +ATOM 1246 N LEU A 154 -25.056 -55.130 19.054 1.00 48.80 N +ATOM 1247 CA LEU A 154 -25.202 -54.044 18.089 1.00 49.34 C +ATOM 1248 C LEU A 154 -23.815 -53.524 17.732 1.00 46.37 C +ATOM 1249 O LEU A 154 -23.065 -53.099 18.618 1.00 41.03 O +ATOM 1250 CB LEU A 154 -26.068 -52.917 18.651 1.00 48.05 C +ATOM 1251 CG LEU A 154 -27.347 -53.318 19.390 1.00 46.72 C +ATOM 1252 CD1 LEU A 154 -28.003 -52.098 20.013 1.00 47.86 C +ATOM 1253 CD2 LEU A 154 -28.306 -54.036 18.452 1.00 39.92 C +ATOM 4272 H LEU A 154 -24.869 -54.900 20.009 1.00 20.00 H +ATOM 4273 HA LEU A 154 -25.678 -54.428 17.175 1.00 20.00 H +ATOM 4274 HB2 LEU A 154 -25.447 -52.341 19.353 1.00 20.00 H +ATOM 4275 HB3 LEU A 154 -26.361 -52.273 17.808 1.00 20.00 H +ATOM 4276 HG LEU A 154 -27.072 -54.012 20.198 1.00 20.00 H +ATOM 4277 HD11 LEU A 154 -28.920 -52.403 20.540 1.00 20.00 H +ATOM 4278 HD12 LEU A 154 -27.308 -51.632 20.727 1.00 20.00 H +ATOM 4279 HD13 LEU A 154 -28.257 -51.375 19.224 1.00 20.00 H +ATOM 4280 HD21 LEU A 154 -29.217 -54.315 19.002 1.00 20.00 H +ATOM 4281 HD22 LEU A 154 -28.571 -53.369 17.618 1.00 20.00 H +ATOM 4282 HD23 LEU A 154 -27.823 -54.943 18.058 1.00 20.00 H +ATOM 1254 N CYS A 155 -23.483 -53.538 16.439 1.00 50.72 N +ATOM 1255 CA CYS A 155 -22.088 -53.365 16.048 1.00 58.09 C +ATOM 1256 C CYS A 155 -21.714 -51.919 15.735 1.00 69.11 C +ATOM 1257 O CYS A 155 -20.612 -51.480 16.084 1.00 70.64 O +ATOM 1258 CB CYS A 155 -21.769 -54.268 14.855 1.00 54.50 C +ATOM 1259 SG CYS A 155 -21.705 -56.018 15.318 1.00 52.31 S +ATOM 4283 H CYS A 155 -24.188 -53.667 15.741 1.00 20.00 H +ATOM 4284 HA CYS A 155 -21.454 -53.693 16.885 1.00 20.00 H +ATOM 4285 HB2 CYS A 155 -22.548 -54.132 14.090 1.00 20.00 H +ATOM 4286 HB3 CYS A 155 -20.793 -53.975 14.441 1.00 20.00 H +ATOM 1260 N GLY A 156 -22.600 -51.200 14.978 1.00 71.19 N +ATOM 1261 CA GLY A 156 -22.309 -49.806 14.721 1.00 78.77 C +ATOM 1262 C GLY A 156 -21.360 -49.613 13.554 1.00 83.83 C +ATOM 1263 O GLY A 156 -20.842 -50.518 12.890 1.00 88.63 O +ATOM 4287 H GLY A 156 -23.427 -51.627 14.612 1.00 20.00 H +ATOM 4288 HA2 GLY A 156 -23.252 -49.285 14.498 1.00 20.00 H +ATOM 4289 HA3 GLY A 156 -21.854 -49.369 15.622 1.00 20.00 H +ATOM 1264 N ALA A 157 -21.167 -48.263 13.319 0.00 99.99 N +ATOM 1265 CA ALA A 157 -20.290 -47.810 12.287 0.00 99.99 C +ATOM 1266 C ALA A 157 -18.892 -47.348 12.625 0.00 99.99 C +ATOM 1267 O ALA A 157 -18.589 -46.871 13.721 0.00 99.99 O +ATOM 1268 CB ALA A 157 -20.809 -47.768 10.878 0.00 99.99 C +ATOM 4290 H ALA A 157 -21.650 -47.593 13.882 0.00 20.00 H +ATOM 4291 HA ALA A 157 -19.924 -48.835 12.132 0.00 20.00 H +ATOM 4292 HB1 ALA A 157 -20.020 -47.399 10.206 0.00 20.00 H +ATOM 4293 HB2 ALA A 157 -21.111 -48.780 10.568 0.00 20.00 H +ATOM 4294 HB3 ALA A 157 -21.678 -47.095 10.827 0.00 20.00 H +ATOM 1269 N GLY A 158 -18.004 -47.471 11.573 0.00 99.99 N +ATOM 1270 CA GLY A 158 -16.651 -47.002 11.779 0.00 99.99 C +ATOM 1271 C GLY A 158 -15.859 -47.086 10.494 0.00 99.99 C +ATOM 1272 O GLY A 158 -16.088 -47.853 9.559 0.00 99.99 O +ATOM 4295 H GLY A 158 -18.287 -47.870 10.701 0.00 20.00 H +ATOM 4296 HA2 GLY A 158 -16.678 -45.956 12.119 0.00 20.00 H +ATOM 4297 HA3 GLY A 158 -16.165 -47.624 12.545 0.00 20.00 H +ATOM 1273 N PHE A 159 -14.780 -46.223 10.547 0.00 99.99 N +ATOM 1274 CA PHE A 159 -13.845 -46.160 9.462 0.00 99.99 C +ATOM 1275 C PHE A 159 -13.012 -47.376 9.114 0.00 99.99 C +ATOM 1276 O PHE A 159 -12.491 -48.066 10.002 0.00 99.99 O +ATOM 1277 CB PHE A 159 -13.392 -44.808 8.985 0.00 99.99 C +ATOM 1278 CG PHE A 159 -14.375 -44.007 8.200 0.00 99.99 C +ATOM 1279 CD1 PHE A 159 -14.043 -43.603 6.909 0.00 99.99 C +ATOM 1280 CD2 PHE A 159 -15.582 -43.598 8.762 0.00 99.99 C +ATOM 1281 CE1 PHE A 159 -14.939 -42.833 6.167 0.00 99.99 C +ATOM 1282 CE2 PHE A 159 -16.472 -42.818 8.033 0.00 99.99 C +ATOM 1283 CZ PHE A 159 -16.156 -42.442 6.731 0.00 99.99 C +ATOM 4298 H PHE A 159 -14.650 -45.640 11.348 0.00 20.00 H +ATOM 4299 HA PHE A 159 -14.589 -46.310 8.665 0.00 20.00 H +ATOM 4300 HB2 PHE A 159 -13.115 -44.218 9.872 0.00 20.00 H +ATOM 4301 HB3 PHE A 159 -12.505 -44.958 8.352 0.00 20.00 H +ATOM 4302 HD1 PHE A 159 -13.093 -43.887 6.481 0.00 20.00 H +ATOM 4303 HD2 PHE A 159 -15.828 -43.889 9.773 0.00 20.00 H +ATOM 4304 HE1 PHE A 159 -14.693 -42.540 5.157 0.00 20.00 H +ATOM 4305 HE2 PHE A 159 -17.407 -42.506 8.475 0.00 20.00 H +ATOM 4306 HZ PHE A 159 -16.850 -41.847 6.157 0.00 20.00 H +ATOM 1284 N PRO A 160 -12.799 -47.662 7.792 0.00 99.99 N +ATOM 1285 CA PRO A 160 -13.424 -46.994 6.664 0.00 99.99 C +ATOM 1286 C PRO A 160 -14.860 -47.414 6.369 0.00 99.99 C +ATOM 1287 O PRO A 160 -15.307 -48.543 6.564 0.00 99.99 O +ATOM 1288 CB PRO A 160 -12.546 -47.356 5.473 0.00 99.99 C +ATOM 1289 CG PRO A 160 -11.932 -48.697 5.861 0.00 99.99 C +ATOM 1290 CD PRO A 160 -11.864 -48.683 7.374 0.00 99.99 C +ATOM 4307 HA PRO A 160 -13.394 -45.904 6.811 0.00 20.00 H +ATOM 4308 HB2 PRO A 160 -13.149 -47.452 4.558 0.00 20.00 H +ATOM 4309 HB3 PRO A 160 -11.764 -46.598 5.319 0.00 20.00 H +ATOM 4310 HG2 PRO A 160 -12.565 -49.526 5.512 0.00 20.00 H +ATOM 4311 HG3 PRO A 160 -10.924 -48.799 5.432 0.00 20.00 H +ATOM 4312 HD2 PRO A 160 -10.847 -48.434 7.711 0.00 20.00 H +ATOM 4313 HD3 PRO A 160 -12.156 -49.662 7.781 0.00 20.00 H +ATOM 1291 N LEU A 161 -15.563 -46.374 5.799 0.00 99.99 N +ATOM 1292 CA LEU A 161 -16.890 -46.574 5.313 0.00 99.99 C +ATOM 1293 C LEU A 161 -17.116 -47.210 3.975 0.00 99.99 C +ATOM 1294 O LEU A 161 -16.362 -47.029 3.007 0.00 99.99 O +ATOM 1295 CB LEU A 161 -18.027 -45.924 6.034 0.00 99.99 C +ATOM 1296 CG LEU A 161 -18.361 -46.571 7.334 0.00 99.99 C +ATOM 1297 CD1 LEU A 161 -18.484 -45.716 8.554 0.00 99.99 C +ATOM 1298 CD2 LEU A 161 -18.632 -48.041 7.438 0.00 99.99 C +ATOM 4314 H LEU A 161 -15.139 -45.472 5.724 0.00 20.00 H +ATOM 4315 HA LEU A 161 -17.012 -47.525 5.853 0.00 20.00 H +ATOM 4316 HB2 LEU A 161 -17.760 -44.874 6.226 0.00 20.00 H +ATOM 4317 HB3 LEU A 161 -18.916 -45.964 5.387 0.00 20.00 H +ATOM 4318 HG LEU A 161 -17.294 -46.738 7.542 0.00 20.00 H +ATOM 4319 HD11 LEU A 161 -18.734 -46.347 9.421 0.00 20.00 H +ATOM 4320 HD12 LEU A 161 -17.530 -45.201 8.739 0.00 20.00 H +ATOM 4321 HD13 LEU A 161 -19.280 -44.972 8.402 0.00 20.00 H +ATOM 4322 HD21 LEU A 161 -18.856 -48.301 8.483 0.00 20.00 H +ATOM 4323 HD22 LEU A 161 -19.491 -48.302 6.803 0.00 20.00 H +ATOM 4324 HD23 LEU A 161 -17.746 -48.601 7.103 0.00 20.00 H +ATOM 1299 N ASN A 162 -18.283 -47.946 3.904 0.00 99.99 N +ATOM 1300 CA ASN A 162 -18.733 -48.393 2.627 0.00 99.99 C +ATOM 1301 C ASN A 162 -19.399 -47.410 1.702 0.00 99.99 C +ATOM 1302 O ASN A 162 -19.059 -47.215 0.531 0.00 99.99 O +ATOM 1303 CB ASN A 162 -18.628 -49.842 2.319 0.00 99.99 C +ATOM 1304 CG ASN A 162 -18.000 -50.068 0.978 0.00 99.99 C +ATOM 1305 OD1 ASN A 162 -16.774 -50.141 0.809 0.00 99.99 O +ATOM 1306 ND2 ASN A 162 -18.941 -50.225 -0.019 0.00 99.99 N +ATOM 4325 H ASN A 162 -18.802 -48.160 4.731 0.00 20.00 H +ATOM 4326 HA ASN A 162 -17.749 -48.195 2.177 0.00 20.00 H +ATOM 4327 HB2 ASN A 162 -18.012 -50.329 3.089 0.00 20.00 H +ATOM 4328 HB3 ASN A 162 -19.635 -50.284 2.322 0.00 20.00 H +ATOM 4329 HD21 ASN A 162 -18.649 -50.412 -0.957 0.00 20.00 H +ATOM 4330 HD22 ASN A 162 -19.915 -50.151 0.196 0.00 20.00 H +ATOM 1307 N GLN A 163 -20.470 -46.774 2.305 0.00 99.99 N +ATOM 1308 CA GLN A 163 -21.244 -45.820 1.575 0.00 99.99 C +ATOM 1309 C GLN A 163 -20.887 -44.359 1.641 0.00 99.99 C +ATOM 1310 O GLN A 163 -20.672 -43.760 2.695 0.00 99.99 O +ATOM 1311 CB GLN A 163 -22.472 -46.245 0.817 0.00 99.99 C +ATOM 1312 CG GLN A 163 -22.353 -47.575 0.105 0.00 99.99 C +ATOM 1313 CD GLN A 163 -22.719 -48.695 1.039 0.00 99.99 C +ATOM 1314 OE1 GLN A 163 -21.897 -49.535 1.408 0.00 99.99 O +ATOM 1315 NE2 GLN A 163 -24.039 -48.653 1.438 0.00 99.99 N +ATOM 4331 H GLN A 163 -20.703 -46.982 3.255 0.00 20.00 H +ATOM 4332 HA GLN A 163 -20.617 -45.958 0.682 0.00 20.00 H +ATOM 4333 HB2 GLN A 163 -23.306 -46.313 1.531 0.00 20.00 H +ATOM 4334 HB3 GLN A 163 -22.694 -45.473 0.066 0.00 20.00 H +ATOM 4335 HG2 GLN A 163 -23.032 -47.586 -0.761 0.00 20.00 H +ATOM 4336 HG3 GLN A 163 -21.317 -47.712 -0.240 0.00 20.00 H +ATOM 4337 HE21 GLN A 163 -24.391 -49.340 2.073 0.00 20.00 H +ATOM 4338 HE22 GLN A 163 -24.643 -47.935 1.092 0.00 20.00 H +ATOM 1316 N SER A 164 -20.870 -43.765 0.398 0.00 99.99 N +ATOM 1317 CA SER A 164 -20.811 -42.341 0.294 0.00 99.99 C +ATOM 1318 C SER A 164 -22.080 -41.540 0.309 0.00 99.99 C +ATOM 1319 O SER A 164 -22.314 -40.635 1.120 0.00 99.99 O +ATOM 1320 CB SER A 164 -19.497 -41.650 0.136 0.00 99.99 C +ATOM 1321 OG SER A 164 -19.046 -41.801 -1.214 0.00 99.99 O +ATOM 4339 H SER A 164 -20.898 -44.328 -0.429 0.00 20.00 H +ATOM 4340 HA SER A 164 -20.734 -42.256 1.388 0.00 20.00 H +ATOM 4341 HB2 SER A 164 -19.612 -40.581 0.368 0.00 20.00 H +ATOM 4342 HB3 SER A 164 -18.761 -42.097 0.821 0.00 20.00 H +ATOM 4343 HG SER A 164 -18.707 -40.972 -1.530 0.00 20.00 H +ATOM 1322 N GLU A 165 -22.936 -41.941 -0.688 0.00 99.99 N +ATOM 1323 CA GLU A 165 -24.225 -41.358 -0.851 0.00 99.99 C +ATOM 1324 C GLU A 165 -25.347 -41.603 0.146 0.00 99.99 C +ATOM 1325 O GLU A 165 -26.307 -40.845 0.308 0.00 99.99 O +ATOM 1326 CB GLU A 165 -24.486 -40.472 -2.032 0.00 99.99 C +ATOM 1327 CG GLU A 165 -23.588 -40.816 -3.202 0.00 99.99 C +ATOM 1328 CD GLU A 165 -23.933 -39.757 -4.199 0.00 99.99 C +ATOM 1329 OE1 GLU A 165 -23.211 -38.711 -4.203 0.00 99.99 O +ATOM 1330 OE2 GLU A 165 -24.926 -40.000 -4.963 0.00 99.99 O +ATOM 4344 H GLU A 165 -22.646 -42.663 -1.316 0.00 20.00 H +ATOM 4345 HA GLU A 165 -24.549 -42.233 -1.434 0.00 20.00 H +ATOM 4346 HB2 GLU A 165 -25.535 -40.591 -2.341 0.00 20.00 H +ATOM 4347 HB3 GLU A 165 -24.307 -39.426 -1.740 0.00 20.00 H +ATOM 4348 HG2 GLU A 165 -22.527 -40.762 -2.918 0.00 20.00 H +ATOM 4349 HG3 GLU A 165 -23.812 -41.819 -3.594 0.00 20.00 H +ATOM 1331 N VAL A 166 -25.216 -42.820 0.798 0.00 99.99 N +ATOM 1332 CA VAL A 166 -26.114 -43.202 1.844 0.00 99.99 C +ATOM 1333 C VAL A 166 -25.627 -43.123 3.261 0.00 99.99 C +ATOM 1334 O VAL A 166 -24.597 -42.517 3.606 0.00 99.99 O +ATOM 1335 CB VAL A 166 -27.448 -43.718 1.474 0.00 99.99 C +ATOM 1336 CG1 VAL A 166 -28.668 -42.852 1.405 0.00 99.99 C +ATOM 1337 CG2 VAL A 166 -27.582 -45.168 1.141 0.00 99.99 C +ATOM 4350 H VAL A 166 -24.480 -43.442 0.532 0.00 20.00 H +ATOM 4351 HA VAL A 166 -26.508 -42.177 1.905 0.00 20.00 H +ATOM 4352 HB VAL A 166 -27.660 -43.938 2.531 0.00 20.00 H +ATOM 4353 HG11 VAL A 166 -29.535 -43.462 1.109 0.00 20.00 H +ATOM 4354 HG12 VAL A 166 -28.855 -42.403 2.392 0.00 20.00 H +ATOM 4355 HG13 VAL A 166 -28.510 -42.055 0.664 0.00 20.00 H +ATOM 4356 HG21 VAL A 166 -28.629 -45.391 0.888 0.00 20.00 H +ATOM 4357 HG22 VAL A 166 -26.939 -45.407 0.281 0.00 20.00 H +ATOM 4358 HG23 VAL A 166 -27.277 -45.773 2.007 0.00 20.00 H +ATOM 1338 N LEU A 167 -26.404 -43.863 4.148 0.00 99.99 N +ATOM 1339 CA LEU A 167 -25.934 -44.091 5.482 0.00 99.99 C +ATOM 1340 C LEU A 167 -24.743 -44.993 5.722 0.00 99.99 C +ATOM 1341 O LEU A 167 -24.423 -45.904 4.948 0.00 99.99 O +ATOM 1342 CB LEU A 167 -26.769 -43.618 6.625 0.00 99.99 C +ATOM 1343 CG LEU A 167 -27.006 -42.134 6.616 0.00 99.99 C +ATOM 1344 CD1 LEU A 167 -28.406 -41.617 6.619 0.00 99.99 C +ATOM 1345 CD2 LEU A 167 -25.859 -41.177 6.626 0.00 99.99 C +ATOM 4359 H LEU A 167 -27.286 -44.234 3.855 0.00 20.00 H +ATOM 4360 HA LEU A 167 -25.316 -43.181 5.483 0.00 20.00 H +ATOM 4361 HB2 LEU A 167 -27.743 -44.127 6.580 0.00 20.00 H +ATOM 4362 HB3 LEU A 167 -26.260 -43.884 7.563 0.00 20.00 H +ATOM 4363 HG LEU A 167 -27.003 -42.135 5.516 0.00 20.00 H +ATOM 4364 HD11 LEU A 167 -28.392 -40.517 6.611 0.00 20.00 H +ATOM 4365 HD12 LEU A 167 -28.934 -41.982 5.726 0.00 20.00 H +ATOM 4366 HD13 LEU A 167 -28.926 -41.970 7.522 0.00 20.00 H +ATOM 4367 HD21 LEU A 167 -26.242 -40.145 6.617 0.00 20.00 H +ATOM 4368 HD22 LEU A 167 -25.256 -41.336 7.532 0.00 20.00 H +ATOM 4369 HD23 LEU A 167 -25.234 -41.344 5.736 0.00 20.00 H +ATOM 1346 N ALA A 168 -24.097 -44.754 6.915 0.00 99.99 N +ATOM 1347 CA ALA A 168 -23.115 -45.691 7.358 0.00 99.99 C +ATOM 1348 C ALA A 168 -23.587 -47.030 7.869 0.00 99.99 C +ATOM 1349 O ALA A 168 -24.581 -47.155 8.588 0.00 99.99 O +ATOM 1350 CB ALA A 168 -21.669 -45.324 7.285 0.00 99.99 C +ATOM 4370 H ALA A 168 -24.311 -43.942 7.458 0.00 20.00 H +ATOM 4371 HA ALA A 168 -23.173 -45.277 8.376 0.00 20.00 H +ATOM 4372 HB1 ALA A 168 -21.059 -46.157 7.665 0.00 20.00 H +ATOM 4373 HB2 ALA A 168 -21.396 -45.117 6.240 0.00 20.00 H +ATOM 4374 HB3 ALA A 168 -21.486 -44.428 7.896 0.00 20.00 H +ATOM 1351 N SER A 169 -22.820 -48.088 7.405 0.00 99.99 N +ATOM 1352 CA SER A 169 -23.369 -49.405 7.502 0.00 99.99 C +ATOM 1353 C SER A 169 -23.466 -50.128 8.812 0.00 99.99 C +ATOM 1354 O SER A 169 -22.491 -50.465 9.486 0.00 99.99 O +ATOM 1355 CB SER A 169 -24.021 -50.058 6.309 0.00 99.99 C +ATOM 1356 OG SER A 169 -23.423 -49.626 5.077 0.00 99.99 O +ATOM 4375 H SER A 169 -21.912 -47.935 7.016 0.00 20.00 H +ATOM 4376 HA SER A 169 -22.399 -49.870 7.274 0.00 20.00 H +ATOM 4377 HB2 SER A 169 -23.912 -51.149 6.395 0.00 20.00 H +ATOM 4378 HB3 SER A 169 -25.089 -49.796 6.298 0.00 20.00 H +ATOM 4379 HG SER A 169 -23.135 -48.725 5.162 0.00 20.00 H +ATOM 1357 N VAL A 170 -24.781 -50.324 9.194 1.00 66.21 N +ATOM 1358 CA VAL A 170 -25.105 -50.973 10.424 1.00 63.70 C +ATOM 1359 C VAL A 170 -25.312 -52.465 10.423 1.00 60.70 C +ATOM 1360 O VAL A 170 -25.808 -53.049 9.453 1.00 53.15 O +ATOM 1361 CB VAL A 170 -25.431 -50.111 11.582 1.00 58.01 C +ATOM 1362 CG1 VAL A 170 -24.381 -49.328 12.299 1.00 59.27 C +ATOM 1363 CG2 VAL A 170 -26.860 -49.934 11.994 1.00 57.80 C +ATOM 4380 H VAL A 170 -25.518 -50.005 8.598 1.00 20.00 H +ATOM 4381 HA VAL A 170 -24.050 -51.066 10.720 1.00 20.00 H +ATOM 4382 HB VAL A 170 -25.310 -50.956 12.276 1.00 20.00 H +ATOM 4383 HG11 VAL A 170 -24.842 -48.762 13.121 1.00 20.00 H +ATOM 4384 HG12 VAL A 170 -23.625 -50.016 12.706 1.00 20.00 H +ATOM 4385 HG13 VAL A 170 -23.901 -48.631 11.597 1.00 20.00 H +ATOM 4386 HG21 VAL A 170 -26.910 -49.265 12.866 1.00 20.00 H +ATOM 4387 HG22 VAL A 170 -27.430 -49.494 11.162 1.00 20.00 H +ATOM 4388 HG23 VAL A 170 -27.290 -50.911 12.257 1.00 20.00 H +ATOM 1364 N GLY A 171 -24.988 -53.109 11.600 1.00 53.62 N +ATOM 1365 CA GLY A 171 -25.434 -54.483 11.668 1.00 48.27 C +ATOM 1366 C GLY A 171 -25.291 -55.009 13.080 1.00 50.01 C +ATOM 1367 O GLY A 171 -24.871 -54.294 13.991 1.00 55.90 O +ATOM 4389 H GLY A 171 -24.488 -52.663 12.342 1.00 20.00 H +ATOM 4390 HA2 GLY A 171 -26.490 -54.538 11.365 1.00 20.00 H +ATOM 4391 HA3 GLY A 171 -24.825 -55.097 10.988 1.00 20.00 H +ATOM 1368 N GLY A 172 -25.650 -56.273 13.260 1.00 41.69 N +ATOM 1369 CA GLY A 172 -25.520 -56.896 14.566 1.00 41.22 C +ATOM 1370 C GLY A 172 -26.268 -58.219 14.629 1.00 41.96 C +ATOM 1371 O GLY A 172 -26.595 -58.811 13.605 1.00 43.92 O +ATOM 4392 H GLY A 172 -26.013 -56.801 12.492 1.00 20.00 H +ATOM 4393 HA2 GLY A 172 -24.455 -57.077 14.771 1.00 20.00 H +ATOM 4394 HA3 GLY A 172 -25.930 -56.217 15.328 1.00 20.00 H +ATOM 1372 N SER A 173 -26.523 -58.660 15.865 1.00 37.19 N +ATOM 1373 CA SER A 173 -27.141 -59.956 16.128 1.00 38.55 C +ATOM 1374 C SER A 173 -28.148 -59.854 17.263 1.00 39.78 C +ATOM 1375 O SER A 173 -27.876 -59.219 18.287 1.00 37.84 O +ATOM 1376 CB SER A 173 -26.093 -61.015 16.492 1.00 41.99 C +ATOM 1377 OG SER A 173 -25.216 -61.272 15.422 1.00 46.80 O +ATOM 4395 H SER A 173 -26.280 -58.078 16.641 1.00 20.00 H +ATOM 4396 HA SER A 173 -27.670 -60.293 15.225 1.00 20.00 H +ATOM 4397 HB2 SER A 173 -25.509 -60.657 17.353 1.00 20.00 H +ATOM 4398 HB3 SER A 173 -26.609 -61.948 16.762 1.00 20.00 H +ATOM 4399 HG SER A 173 -24.369 -60.882 15.605 1.00 20.00 H +ATOM 1378 N MET A 174 -29.298 -60.507 17.086 1.00 42.00 N +ATOM 1379 CA MET A 174 -30.249 -60.762 18.164 1.00 41.69 C +ATOM 1380 C MET A 174 -30.375 -62.272 18.321 1.00 42.68 C +ATOM 1381 O MET A 174 -30.994 -62.937 17.485 1.00 37.83 O +ATOM 1382 CB MET A 174 -31.611 -60.133 17.880 1.00 35.72 C +ATOM 1383 CG MET A 174 -32.661 -60.528 18.919 1.00 45.46 C +ATOM 1384 SD MET A 174 -34.241 -59.675 18.777 1.00 48.86 S +ATOM 1385 CE MET A 174 -34.751 -60.166 17.135 1.00 49.74 C +ATOM 4400 H MET A 174 -29.520 -60.838 16.169 1.00 20.00 H +ATOM 4401 HA MET A 174 -29.859 -60.343 19.103 1.00 20.00 H +ATOM 4402 HB2 MET A 174 -31.503 -59.038 17.885 1.00 20.00 H +ATOM 4403 HB3 MET A 174 -31.953 -60.463 16.888 1.00 20.00 H +ATOM 4404 HG2 MET A 174 -32.847 -61.608 18.821 1.00 20.00 H +ATOM 4405 HG3 MET A 174 -32.249 -60.316 19.917 1.00 20.00 H +ATOM 4406 HE1 MET A 174 -35.849 -60.164 17.076 1.00 20.00 H +ATOM 4407 HE2 MET A 174 -34.343 -59.459 16.398 1.00 20.00 H +ATOM 4408 HE3 MET A 174 -34.374 -61.177 16.921 1.00 20.00 H +ATOM 1386 N ILE A 175 -29.782 -62.812 19.379 1.00 46.06 N +ATOM 1387 CA ILE A 175 -29.830 -64.245 19.638 1.00 44.31 C +ATOM 1388 C ILE A 175 -31.053 -64.514 20.501 1.00 46.97 C +ATOM 1389 O ILE A 175 -31.092 -64.144 21.677 1.00 47.64 O +ATOM 1390 CB ILE A 175 -28.551 -64.747 20.315 1.00 41.78 C +ATOM 1391 CG1 ILE A 175 -27.321 -64.255 19.556 1.00 39.31 C +ATOM 1392 CG2 ILE A 175 -28.561 -66.270 20.396 1.00 38.06 C +ATOM 1393 CD1 ILE A 175 -27.263 -64.732 18.125 1.00 41.13 C +ATOM 4409 H ILE A 175 -29.289 -62.219 20.016 1.00 20.00 H +ATOM 4410 HA ILE A 175 -29.951 -64.782 18.686 1.00 20.00 H +ATOM 4411 HB ILE A 175 -28.516 -64.342 21.337 1.00 20.00 H +ATOM 4412 HG12 ILE A 175 -27.330 -63.155 19.556 1.00 20.00 H +ATOM 4413 HG13 ILE A 175 -26.423 -64.615 20.079 1.00 20.00 H +ATOM 4414 HG21 ILE A 175 -27.638 -66.618 20.884 1.00 20.00 H +ATOM 4415 HG22 ILE A 175 -29.432 -66.600 20.981 1.00 20.00 H +ATOM 4416 HG23 ILE A 175 -28.620 -66.691 19.381 1.00 20.00 H +ATOM 4417 HD11 ILE A 175 -26.355 -64.340 17.644 1.00 20.00 H +ATOM 4418 HD12 ILE A 175 -27.243 -65.832 18.106 1.00 20.00 H +ATOM 4419 HD13 ILE A 175 -28.150 -64.372 17.582 1.00 20.00 H +ATOM 1394 N ILE A 176 -32.059 -65.148 19.916 1.00 49.04 N +ATOM 1395 CA ILE A 176 -33.278 -65.476 20.644 1.00 42.70 C +ATOM 1396 C ILE A 176 -33.074 -66.803 21.355 1.00 37.18 C +ATOM 1397 O ILE A 176 -32.809 -67.830 20.716 1.00 43.38 O +ATOM 1398 CB ILE A 176 -34.489 -65.533 19.704 1.00 44.21 C +ATOM 1399 CG1 ILE A 176 -34.753 -64.159 19.084 1.00 44.64 C +ATOM 1400 CG2 ILE A 176 -35.706 -66.040 20.453 1.00 45.15 C +ATOM 1401 CD1 ILE A 176 -35.349 -63.160 20.052 1.00 50.67 C +ATOM 4420 H ILE A 176 -31.980 -65.407 18.953 1.00 20.00 H +ATOM 4421 HA ILE A 176 -33.467 -64.701 21.402 1.00 20.00 H +ATOM 4422 HB ILE A 176 -34.261 -66.239 18.892 1.00 20.00 H +ATOM 4423 HG12 ILE A 176 -33.799 -63.756 18.713 1.00 20.00 H +ATOM 4424 HG13 ILE A 176 -35.450 -64.286 18.243 1.00 20.00 H +ATOM 4425 HG21 ILE A 176 -36.568 -66.077 19.771 1.00 20.00 H +ATOM 4426 HG22 ILE A 176 -35.503 -67.049 20.842 1.00 20.00 H +ATOM 4427 HG23 ILE A 176 -35.930 -65.362 21.290 1.00 20.00 H +ATOM 4428 HD11 ILE A 176 -35.510 -62.201 19.538 1.00 20.00 H +ATOM 4429 HD12 ILE A 176 -36.311 -63.541 20.426 1.00 20.00 H +ATOM 4430 HD13 ILE A 176 -34.660 -63.012 20.896 1.00 20.00 H +ATOM 1402 N GLY A 177 -33.183 -66.789 22.677 1.00 40.12 N +ATOM 1403 CA GLY A 177 -33.095 -67.999 23.460 1.00 48.89 C +ATOM 1404 C GLY A 177 -31.705 -68.444 23.848 1.00 52.95 C +ATOM 1405 O GLY A 177 -31.552 -69.575 24.322 1.00 54.23 O +ATOM 4431 H GLY A 177 -33.330 -65.917 23.144 1.00 20.00 H +ATOM 4432 HA2 GLY A 177 -33.667 -67.842 24.386 1.00 20.00 H +ATOM 4433 HA3 GLY A 177 -33.556 -68.810 22.877 1.00 20.00 H +ATOM 1406 N GLY A 178 -30.686 -67.607 23.675 1.00 47.31 N +ATOM 1407 CA GLY A 178 -29.368 -68.096 24.025 1.00 45.52 C +ATOM 1408 C GLY A 178 -28.309 -67.018 24.079 1.00 46.92 C +ATOM 1409 O GLY A 178 -28.577 -65.831 23.884 1.00 41.50 O +ATOM 4434 H GLY A 178 -30.823 -66.682 23.320 1.00 20.00 H +ATOM 4435 HA2 GLY A 178 -29.427 -68.573 25.014 1.00 20.00 H +ATOM 4436 HA3 GLY A 178 -29.065 -68.842 23.275 1.00 20.00 H +ATOM 1410 N ILE A 179 -27.089 -67.470 24.359 1.00 46.25 N +ATOM 1411 CA ILE A 179 -25.893 -66.639 24.405 1.00 39.54 C +ATOM 1412 C ILE A 179 -24.901 -67.254 23.426 1.00 41.01 C +ATOM 1413 O ILE A 179 -24.471 -68.400 23.614 1.00 46.49 O +ATOM 1414 CB ILE A 179 -25.289 -66.567 25.816 1.00 43.11 C +ATOM 1415 CG1 ILE A 179 -26.330 -66.103 26.839 1.00 43.37 C +ATOM 1416 CG2 ILE A 179 -24.067 -65.660 25.829 1.00 45.00 C +ATOM 1417 CD1 ILE A 179 -25.827 -66.137 28.272 1.00 51.62 C +ATOM 4437 H ILE A 179 -26.986 -68.446 24.551 1.00 20.00 H +ATOM 4438 HA ILE A 179 -26.135 -65.619 24.072 1.00 20.00 H +ATOM 4439 HB ILE A 179 -24.965 -67.580 26.097 1.00 20.00 H +ATOM 4440 HG12 ILE A 179 -26.621 -65.070 26.596 1.00 20.00 H +ATOM 4441 HG13 ILE A 179 -27.210 -66.759 26.763 1.00 20.00 H +ATOM 4442 HG21 ILE A 179 -23.649 -65.621 26.846 1.00 20.00 H +ATOM 4443 HG22 ILE A 179 -23.309 -66.056 25.136 1.00 20.00 H +ATOM 4444 HG23 ILE A 179 -24.359 -64.647 25.514 1.00 20.00 H +ATOM 4445 HD11 ILE A 179 -26.623 -65.793 28.949 1.00 20.00 H +ATOM 4446 HD12 ILE A 179 -25.541 -67.166 28.536 1.00 20.00 H +ATOM 4447 HD13 ILE A 179 -24.952 -65.477 28.369 1.00 20.00 H +ATOM 1418 N ASP A 180 -24.537 -66.509 22.385 1.00 37.97 N +ATOM 1419 CA ASP A 180 -23.600 -67.004 21.383 1.00 35.18 C +ATOM 1420 C ASP A 180 -22.177 -66.664 21.809 1.00 42.38 C +ATOM 1421 O ASP A 180 -21.836 -65.488 21.980 1.00 37.77 O +ATOM 1422 CB ASP A 180 -23.894 -66.423 20.002 1.00 36.87 C +ATOM 1423 CG ASP A 180 -23.089 -67.105 18.907 1.00 48.58 C +ATOM 1424 OD1 ASP A 180 -23.665 -67.920 18.155 1.00 53.42 O +ATOM 1425 OD2 ASP A 180 -21.870 -66.847 18.812 1.00 56.01 O +ATOM 4448 H ASP A 180 -24.915 -65.588 22.288 1.00 20.00 H +ATOM 4449 HA ASP A 180 -23.687 -68.099 21.320 1.00 20.00 H +ATOM 4450 HB2 ASP A 180 -24.965 -66.550 19.785 1.00 20.00 H +ATOM 4451 HB3 ASP A 180 -23.646 -65.351 20.009 1.00 20.00 H +ATOM 1426 N HIS A 181 -21.343 -67.698 21.939 1.00 43.44 N +ATOM 1427 CA HIS A 181 -20.007 -67.523 22.498 1.00 47.22 C +ATOM 1428 C HIS A 181 -19.095 -66.734 21.570 1.00 44.89 C +ATOM 1429 O HIS A 181 -18.102 -66.157 22.024 1.00 46.96 O +ATOM 1430 CB HIS A 181 -19.395 -68.892 22.798 1.00 50.13 C +ATOM 1431 CG HIS A 181 -18.548 -68.923 24.031 1.00 51.15 C +ATOM 1432 ND1 HIS A 181 -18.765 -68.535 25.336 1.00 51.11 N +ATOM 1433 CD2 HIS A 181 -17.289 -69.419 23.990 1.00 51.74 C +ATOM 1434 CE1 HIS A 181 -17.685 -68.788 26.054 1.00 50.77 C +ATOM 1435 NE2 HIS A 181 -16.775 -69.324 25.261 1.00 50.75 N +ATOM 4452 H HIS A 181 -21.639 -68.608 21.648 1.00 20.00 H +ATOM 4453 HA HIS A 181 -20.088 -66.972 23.447 1.00 20.00 H +ATOM 4454 HB2 HIS A 181 -20.213 -69.617 22.922 1.00 20.00 H +ATOM 4455 HB3 HIS A 181 -18.770 -69.187 21.942 1.00 20.00 H +ATOM 6046 HD1 HIS A 181 -19.608 -68.125 25.685 1.00 20.00 H +ATOM 4456 HD2 HIS A 181 -16.783 -69.814 23.122 1.00 20.00 H +ATOM 4457 HE1 HIS A 181 -17.567 -68.590 27.109 1.00 20.00 H +ATOM 1436 N SER A 182 -19.402 -66.700 20.276 1.00 40.74 N +ATOM 1437 CA SER A 182 -18.508 -66.060 19.321 1.00 44.72 C +ATOM 1438 C SER A 182 -18.690 -64.551 19.243 1.00 45.42 C +ATOM 1439 O SER A 182 -17.899 -63.887 18.566 1.00 48.26 O +ATOM 1440 CB SER A 182 -18.707 -66.662 17.932 1.00 47.25 C +ATOM 1441 OG SER A 182 -19.924 -66.210 17.363 1.00 54.70 O +ATOM 4458 H SER A 182 -20.253 -67.117 19.957 1.00 20.00 H +ATOM 4459 HA SER A 182 -17.470 -66.258 19.626 1.00 20.00 H +ATOM 4460 HB2 SER A 182 -17.871 -66.361 17.284 1.00 20.00 H +ATOM 4461 HB3 SER A 182 -18.731 -67.759 18.013 1.00 20.00 H +ATOM 4462 HG SER A 182 -20.649 -66.460 17.924 1.00 20.00 H +ATOM 1442 N LEU A 183 -19.695 -63.999 19.914 1.00 43.79 N +ATOM 1443 CA LEU A 183 -19.984 -62.573 19.832 1.00 45.70 C +ATOM 1444 C LEU A 183 -19.358 -61.758 20.958 1.00 44.15 C +ATOM 1445 O LEU A 183 -19.558 -60.540 20.999 1.00 40.22 O +ATOM 1446 CB LEU A 183 -21.501 -62.341 19.810 1.00 43.30 C +ATOM 1447 CG LEU A 183 -22.290 -63.130 18.762 1.00 41.74 C +ATOM 1448 CD1 LEU A 183 -23.763 -62.747 18.805 1.00 44.63 C +ATOM 1449 CD2 LEU A 183 -21.707 -62.907 17.377 1.00 41.74 C +ATOM 4463 H LEU A 183 -20.270 -64.579 20.492 1.00 20.00 H +ATOM 4464 HA LEU A 183 -19.579 -62.192 18.883 1.00 20.00 H +ATOM 4465 HB2 LEU A 183 -21.896 -62.610 20.801 1.00 20.00 H +ATOM 4466 HB3 LEU A 183 -21.674 -61.271 19.625 1.00 20.00 H +ATOM 4467 HG LEU A 183 -22.205 -64.200 19.004 1.00 20.00 H +ATOM 4468 HD11 LEU A 183 -24.314 -63.322 18.047 1.00 20.00 H +ATOM 4469 HD12 LEU A 183 -24.171 -62.970 19.802 1.00 20.00 H +ATOM 4470 HD13 LEU A 183 -23.868 -61.672 18.597 1.00 20.00 H +ATOM 4471 HD21 LEU A 183 -22.286 -63.481 16.638 1.00 20.00 H +ATOM 4472 HD22 LEU A 183 -21.753 -61.837 17.128 1.00 20.00 H +ATOM 4473 HD23 LEU A 183 -20.659 -63.242 17.362 1.00 20.00 H +ATOM 1450 N TYR A 184 -18.604 -62.378 21.864 1.00 43.71 N +ATOM 1451 CA TYR A 184 -17.946 -61.632 22.929 1.00 43.49 C +ATOM 1452 C TYR A 184 -16.613 -62.276 23.288 1.00 44.75 C +ATOM 1453 O TYR A 184 -16.322 -63.414 22.917 1.00 46.75 O +ATOM 1454 CB TYR A 184 -18.840 -61.504 24.178 1.00 42.17 C +ATOM 1455 CG TYR A 184 -19.075 -62.777 24.970 1.00 44.71 C +ATOM 1456 CD1 TYR A 184 -19.981 -63.738 24.535 1.00 49.44 C +ATOM 1457 CD2 TYR A 184 -18.423 -62.997 26.177 1.00 49.39 C +ATOM 1458 CE1 TYR A 184 -20.211 -64.892 25.266 1.00 50.86 C +ATOM 1459 CE2 TYR A 184 -18.648 -64.149 26.918 1.00 52.63 C +ATOM 1460 CZ TYR A 184 -19.544 -65.095 26.455 1.00 54.64 C +ATOM 1461 OH TYR A 184 -19.780 -66.246 27.175 1.00 55.49 O +ATOM 4474 H TYR A 184 -18.488 -63.370 21.813 1.00 20.00 H +ATOM 4475 HA TYR A 184 -17.738 -60.615 22.566 1.00 20.00 H +ATOM 4476 HB2 TYR A 184 -18.371 -60.772 24.852 1.00 20.00 H +ATOM 4477 HB3 TYR A 184 -19.820 -61.127 23.851 1.00 20.00 H +ATOM 4478 HD1 TYR A 184 -20.515 -63.582 23.610 1.00 20.00 H +ATOM 4479 HD2 TYR A 184 -17.728 -62.257 26.546 1.00 20.00 H +ATOM 4480 HE1 TYR A 184 -20.911 -65.631 24.905 1.00 20.00 H +ATOM 4481 HE2 TYR A 184 -18.126 -64.305 27.851 1.00 20.00 H +ATOM 4482 HH TYR A 184 -19.851 -66.034 28.098 1.00 20.00 H +ATOM 1462 N THR A 185 -15.790 -61.511 24.002 1.00 45.18 N +ATOM 1463 CA THR A 185 -14.557 -62.002 24.599 1.00 46.68 C +ATOM 1464 C THR A 185 -14.568 -61.658 26.081 1.00 47.56 C +ATOM 1465 O THR A 185 -15.286 -60.759 26.524 1.00 45.85 O +ATOM 1466 CB THR A 185 -13.298 -61.404 23.939 1.00 48.12 C +ATOM 1467 OG1 THR A 185 -13.293 -59.980 24.102 1.00 46.07 O +ATOM 1468 CG2 THR A 185 -13.247 -61.743 22.455 1.00 50.83 C +ATOM 4483 H THR A 185 -16.031 -60.550 24.135 1.00 20.00 H +ATOM 4484 HA THR A 185 -14.513 -63.096 24.496 1.00 20.00 H +ATOM 4485 HB THR A 185 -12.413 -61.837 24.427 1.00 20.00 H +ATOM 4486 HG1 THR A 185 -14.040 -59.718 24.628 1.00 20.00 H +ATOM 4487 HG21 THR A 185 -12.341 -61.306 22.009 1.00 20.00 H +ATOM 4488 HG22 THR A 185 -13.226 -62.836 22.329 1.00 20.00 H +ATOM 4489 HG23 THR A 185 -14.137 -61.333 21.955 1.00 20.00 H +ATOM 1469 N GLY A 186 -13.772 -62.390 26.852 1.00 44.92 N +ATOM 1470 CA GLY A 186 -13.728 -62.082 28.265 1.00 44.94 C +ATOM 1471 C GLY A 186 -14.919 -62.652 29.021 1.00 44.18 C +ATOM 1472 O GLY A 186 -15.637 -63.534 28.550 1.00 51.14 O +ATOM 4490 H GLY A 186 -13.220 -63.131 26.468 1.00 20.00 H +ATOM 4491 HA2 GLY A 186 -12.805 -62.504 28.690 1.00 20.00 H +ATOM 4492 HA3 GLY A 186 -13.722 -60.989 28.388 1.00 20.00 H +ATOM 1473 N SER A 187 -15.122 -62.120 30.223 1.00 47.76 N +ATOM 1474 CA SER A 187 -16.181 -62.600 31.097 1.00 54.62 C +ATOM 1475 C SER A 187 -17.483 -61.849 30.844 1.00 51.94 C +ATOM 1476 O SER A 187 -17.491 -60.696 30.404 1.00 42.75 O +ATOM 1477 CB SER A 187 -15.784 -62.449 32.568 1.00 58.34 C +ATOM 1478 OG SER A 187 -14.719 -63.321 32.913 1.00 65.65 O +ATOM 4493 H SER A 187 -14.533 -61.373 30.533 1.00 20.00 H +ATOM 4494 HA SER A 187 -16.356 -63.668 30.898 1.00 20.00 H +ATOM 4495 HB2 SER A 187 -15.468 -61.411 32.748 1.00 20.00 H +ATOM 4496 HB3 SER A 187 -16.655 -62.682 33.199 1.00 20.00 H +ATOM 4497 HG SER A 187 -14.189 -63.494 32.144 1.00 20.00 H +ATOM 1479 N LEU A 188 -18.591 -62.525 31.128 1.00 50.93 N +ATOM 1480 CA LEU A 188 -19.899 -61.887 31.187 1.00 46.88 C +ATOM 1481 C LEU A 188 -20.156 -61.474 32.630 1.00 46.97 C +ATOM 1482 O LEU A 188 -20.093 -62.310 33.539 1.00 54.30 O +ATOM 1483 CB LEU A 188 -20.995 -62.832 30.691 1.00 45.93 C +ATOM 1484 CG LEU A 188 -21.530 -62.692 29.264 1.00 52.18 C +ATOM 1485 CD1 LEU A 188 -22.331 -63.930 28.889 1.00 53.84 C +ATOM 1486 CD2 LEU A 188 -22.391 -61.447 29.146 1.00 54.70 C +ATOM 4498 H LEU A 188 -18.524 -63.507 31.308 1.00 20.00 H +ATOM 4499 HA LEU A 188 -19.899 -60.986 30.556 1.00 20.00 H +ATOM 4500 HB2 LEU A 188 -20.601 -63.855 30.785 1.00 20.00 H +ATOM 4501 HB3 LEU A 188 -21.854 -62.707 31.367 1.00 20.00 H +ATOM 4502 HG LEU A 188 -20.677 -62.600 28.576 1.00 20.00 H +ATOM 4503 HD11 LEU A 188 -22.713 -63.824 27.863 1.00 20.00 H +ATOM 4504 HD12 LEU A 188 -21.684 -64.817 28.949 1.00 20.00 H +ATOM 4505 HD13 LEU A 188 -23.176 -64.045 29.584 1.00 20.00 H +ATOM 4506 HD21 LEU A 188 -22.769 -61.358 28.117 1.00 20.00 H +ATOM 4507 HD22 LEU A 188 -23.239 -61.520 29.843 1.00 20.00 H +ATOM 4508 HD23 LEU A 188 -21.789 -60.560 29.393 1.00 20.00 H +ATOM 1487 N TRP A 189 -20.423 -60.191 32.846 1.00 46.93 N +ATOM 1488 CA TRP A 189 -20.711 -59.667 34.173 1.00 50.19 C +ATOM 1489 C TRP A 189 -22.168 -59.231 34.241 1.00 50.47 C +ATOM 1490 O TRP A 189 -22.636 -58.476 33.384 1.00 46.26 O +ATOM 1491 CB TRP A 189 -19.782 -58.504 34.520 1.00 50.83 C +ATOM 1492 CG TRP A 189 -18.433 -58.958 35.005 1.00 50.32 C +ATOM 1493 CD1 TRP A 189 -17.326 -59.197 34.246 1.00 51.20 C +ATOM 1494 CD2 TRP A 189 -18.056 -59.235 36.360 1.00 49.47 C +ATOM 1495 NE1 TRP A 189 -16.281 -59.599 35.043 1.00 50.45 N +ATOM 1496 CE2 TRP A 189 -16.704 -59.631 36.346 1.00 49.48 C +ATOM 1497 CE3 TRP A 189 -18.731 -59.182 37.584 1.00 52.76 C +ATOM 1498 CZ2 TRP A 189 -16.013 -59.973 37.508 1.00 51.19 C +ATOM 1499 CZ3 TRP A 189 -18.042 -59.523 38.737 1.00 57.45 C +ATOM 1500 CH2 TRP A 189 -16.698 -59.912 38.690 1.00 54.49 C +ATOM 4509 H TRP A 189 -20.426 -59.562 32.069 1.00 20.00 H +ATOM 4510 HA TRP A 189 -20.555 -60.463 34.916 1.00 20.00 H +ATOM 4511 HB2 TRP A 189 -19.642 -57.886 33.621 1.00 20.00 H +ATOM 4512 HB3 TRP A 189 -20.254 -57.901 35.310 1.00 20.00 H +ATOM 4513 HD1 TRP A 189 -17.277 -59.086 33.173 1.00 20.00 H +ATOM 4514 HE1 TRP A 189 -15.362 -59.830 34.724 1.00 20.00 H +ATOM 4515 HE3 TRP A 189 -19.767 -58.882 37.630 1.00 20.00 H +ATOM 4516 HZ2 TRP A 189 -14.976 -60.275 37.476 1.00 20.00 H +ATOM 4517 HZ3 TRP A 189 -18.551 -59.488 39.689 1.00 20.00 H +ATOM 4518 HH2 TRP A 189 -16.191 -60.170 39.608 1.00 20.00 H +ATOM 1501 N TYR A 190 -22.869 -59.691 35.273 1.00 50.64 N +ATOM 1502 CA TYR A 190 -24.317 -59.570 35.373 1.00 53.09 C +ATOM 1503 C TYR A 190 -24.707 -58.587 36.468 1.00 54.08 C +ATOM 1504 O TYR A 190 -24.194 -58.661 37.590 1.00 51.91 O +ATOM 1505 CB TYR A 190 -24.951 -60.933 35.657 1.00 48.32 C +ATOM 1506 CG TYR A 190 -24.939 -61.883 34.485 1.00 48.94 C +ATOM 1507 CD1 TYR A 190 -25.965 -61.869 33.546 1.00 50.09 C +ATOM 1508 CD2 TYR A 190 -23.914 -62.803 34.321 1.00 47.98 C +ATOM 1509 CE1 TYR A 190 -25.963 -62.734 32.474 1.00 52.08 C +ATOM 1510 CE2 TYR A 190 -23.905 -63.676 33.250 1.00 50.65 C +ATOM 1511 CZ TYR A 190 -24.934 -63.638 32.330 1.00 52.22 C +ATOM 1512 OH TYR A 190 -24.934 -64.503 31.260 1.00 54.24 O +ATOM 4519 H TYR A 190 -22.378 -60.143 36.018 1.00 20.00 H +ATOM 4520 HA TYR A 190 -24.715 -59.198 34.417 1.00 20.00 H +ATOM 4521 HB2 TYR A 190 -24.401 -61.402 36.486 1.00 20.00 H +ATOM 4522 HB3 TYR A 190 -25.997 -60.770 35.957 1.00 20.00 H +ATOM 4523 HD1 TYR A 190 -26.778 -61.167 33.660 1.00 20.00 H +ATOM 4524 HD2 TYR A 190 -23.110 -62.838 35.042 1.00 20.00 H +ATOM 4525 HE1 TYR A 190 -26.764 -62.703 31.750 1.00 20.00 H +ATOM 4526 HE2 TYR A 190 -23.098 -64.384 33.133 1.00 20.00 H +ATOM 4527 HH TYR A 190 -25.294 -64.065 30.498 1.00 20.00 H +ATOM 1513 N THR A 191 -25.625 -57.684 36.136 1.00 48.88 N +ATOM 1514 CA THR A 191 -26.280 -56.769 37.047 1.00 49.35 C +ATOM 1515 C THR A 191 -27.750 -57.150 37.196 1.00 54.15 C +ATOM 1516 O THR A 191 -28.369 -57.638 36.245 1.00 50.74 O +ATOM 1517 CB THR A 191 -26.167 -55.314 36.565 1.00 47.65 C +ATOM 1518 OG1 THR A 191 -26.521 -54.425 37.632 1.00 52.55 O +ATOM 1519 CG2 THR A 191 -27.089 -55.049 35.379 1.00 45.97 C +ATOM 4528 H THR A 191 -25.886 -57.632 35.172 1.00 20.00 H +ATOM 4529 HA THR A 191 -25.804 -56.839 38.036 1.00 20.00 H +ATOM 4530 HB THR A 191 -25.129 -55.129 36.252 1.00 20.00 H +ATOM 4531 HG1 THR A 191 -25.940 -54.568 38.370 1.00 20.00 H +ATOM 4532 HG21 THR A 191 -26.984 -54.002 35.059 1.00 20.00 H +ATOM 4533 HG22 THR A 191 -26.817 -55.715 34.547 1.00 20.00 H +ATOM 4534 HG23 THR A 191 -28.131 -55.239 35.675 1.00 20.00 H +ATOM 1520 N PRO A 192 -28.333 -56.965 38.377 1.00 55.19 N +ATOM 1521 CA PRO A 192 -29.731 -57.356 38.573 1.00 49.34 C +ATOM 1522 C PRO A 192 -30.691 -56.462 37.805 1.00 51.47 C +ATOM 1523 O PRO A 192 -30.479 -55.255 37.659 1.00 53.66 O +ATOM 1524 CB PRO A 192 -29.936 -57.207 40.086 1.00 48.98 C +ATOM 1525 CG PRO A 192 -28.565 -57.245 40.665 1.00 54.57 C +ATOM 1526 CD PRO A 192 -27.689 -56.591 39.647 1.00 54.86 C +ATOM 4535 HA PRO A 192 -29.884 -58.405 38.281 1.00 20.00 H +ATOM 4536 HB2 PRO A 192 -30.427 -56.250 40.317 1.00 20.00 H +ATOM 4537 HB3 PRO A 192 -30.544 -58.036 40.477 1.00 20.00 H +ATOM 4538 HG2 PRO A 192 -28.532 -56.691 41.615 1.00 20.00 H +ATOM 4539 HG3 PRO A 192 -28.248 -58.284 40.836 1.00 20.00 H +ATOM 4540 HD2 PRO A 192 -26.661 -56.979 39.700 1.00 20.00 H +ATOM 4541 HD3 PRO A 192 -27.676 -55.499 39.778 1.00 20.00 H +ATOM 1527 N ILE A 193 -31.750 -57.080 37.292 1.00 49.89 N +ATOM 1528 CA ILE A 193 -32.907 -56.329 36.823 1.00 48.22 C +ATOM 1529 C ILE A 193 -33.679 -55.905 38.067 1.00 51.27 C +ATOM 1530 O ILE A 193 -34.234 -56.741 38.782 1.00 54.88 O +ATOM 1531 CB ILE A 193 -33.780 -57.149 35.868 1.00 50.57 C +ATOM 1532 CG1 ILE A 193 -32.980 -57.544 34.625 1.00 45.92 C +ATOM 1533 CG2 ILE A 193 -35.010 -56.345 35.471 1.00 56.47 C +ATOM 1534 CD1 ILE A 193 -33.736 -58.442 33.668 1.00 46.25 C +ATOM 4542 H ILE A 193 -31.753 -58.078 37.227 1.00 20.00 H +ATOM 4543 HA ILE A 193 -32.568 -55.425 36.296 1.00 20.00 H +ATOM 4544 HB ILE A 193 -34.105 -58.064 36.385 1.00 20.00 H +ATOM 4545 HG12 ILE A 193 -32.698 -56.626 34.089 1.00 20.00 H +ATOM 4546 HG13 ILE A 193 -32.072 -58.072 34.951 1.00 20.00 H +ATOM 4547 HG21 ILE A 193 -35.632 -56.940 34.786 1.00 20.00 H +ATOM 4548 HG22 ILE A 193 -35.591 -56.096 36.371 1.00 20.00 H +ATOM 4549 HG23 ILE A 193 -34.696 -55.418 34.970 1.00 20.00 H +ATOM 4550 HD11 ILE A 193 -33.097 -58.680 32.805 1.00 20.00 H +ATOM 4551 HD12 ILE A 193 -34.017 -59.372 34.183 1.00 20.00 H +ATOM 4552 HD13 ILE A 193 -34.643 -57.926 33.321 1.00 20.00 H +ATOM 1535 N ARG A 194 -33.694 -54.600 38.337 1.00 55.04 N +ATOM 1536 CA ARG A 194 -34.255 -54.106 39.589 1.00 57.13 C +ATOM 1537 C ARG A 194 -35.762 -54.324 39.656 1.00 61.93 C +ATOM 1538 O ARG A 194 -36.288 -54.741 40.694 1.00 60.69 O +ATOM 1539 CB ARG A 194 -33.923 -52.627 39.749 1.00 60.30 C +ATOM 1540 CG ARG A 194 -34.136 -52.096 41.141 1.00 68.55 C +ATOM 1541 CD ARG A 194 -34.196 -50.590 41.099 1.00 71.19 C +ATOM 1542 NE ARG A 194 -34.457 -50.016 42.411 1.00 70.77 N +ATOM 1543 CZ ARG A 194 -34.885 -48.774 42.601 1.00 73.56 C +ATOM 1544 NH1 ARG A 194 -35.107 -47.985 41.558 1.00 73.23 N +ATOM 1545 NH2 ARG A 194 -35.098 -48.324 43.830 1.00 76.77 N +ATOM 4553 H ARG A 194 -33.317 -53.953 37.674 1.00 20.00 H +ATOM 4554 HA ARG A 194 -33.794 -54.651 40.426 1.00 20.00 H +ATOM 4555 HB2 ARG A 194 -32.866 -52.479 39.481 1.00 20.00 H +ATOM 4556 HB3 ARG A 194 -34.560 -52.054 39.059 1.00 20.00 H +ATOM 4557 HG2 ARG A 194 -35.081 -52.490 41.543 1.00 20.00 H +ATOM 4558 HG3 ARG A 194 -33.303 -52.412 41.786 1.00 20.00 H +ATOM 4559 HD2 ARG A 194 -33.234 -50.207 40.729 1.00 20.00 H +ATOM 4560 HD3 ARG A 194 -35.000 -50.286 40.412 1.00 20.00 H +ATOM 4561 HE ARG A 194 -34.305 -50.590 43.215 1.00 20.00 H +ATOM 4562 HH11 ARG A 194 -35.435 -47.051 41.699 1.00 20.00 H +ATOM 4563 HH12 ARG A 194 -34.946 -48.324 40.631 1.00 20.00 H +ATOM 4564 HH21 ARG A 194 -35.426 -47.390 43.971 1.00 20.00 H +ATOM 4565 HH22 ARG A 194 -34.931 -48.919 44.616 1.00 20.00 H +ATOM 1546 N ARG A 195 -36.475 -54.027 38.573 1.00 62.52 N +ATOM 1547 CA ARG A 195 -37.916 -54.232 38.524 1.00 60.26 C +ATOM 1548 C ARG A 195 -38.298 -54.618 37.105 1.00 62.09 C +ATOM 1549 O ARG A 195 -37.727 -54.102 36.141 1.00 57.68 O +ATOM 1550 CB ARG A 195 -38.674 -52.973 38.967 1.00 65.88 C +ATOM 1551 CG ARG A 195 -40.194 -53.086 38.916 1.00 67.92 C +ATOM 1552 CD ARG A 195 -40.849 -52.115 39.892 1.00 74.26 C +ATOM 1553 NE ARG A 195 -40.882 -50.744 39.392 1.00 77.66 N +ATOM 1554 CZ ARG A 195 -41.907 -50.224 38.724 1.00 77.68 C +ATOM 1555 NH1 ARG A 195 -41.864 -48.967 38.305 1.00 78.62 N +ATOM 1556 NH2 ARG A 195 -42.976 -50.966 38.472 1.00 71.23 N +ATOM 4566 H ARG A 195 -36.009 -53.653 37.771 1.00 20.00 H +ATOM 4567 HA ARG A 195 -38.191 -55.057 39.197 1.00 20.00 H +ATOM 4568 HB2 ARG A 195 -38.383 -52.746 40.003 1.00 20.00 H +ATOM 4569 HB3 ARG A 195 -38.371 -52.144 38.311 1.00 20.00 H +ATOM 4570 HG2 ARG A 195 -40.537 -52.857 37.896 1.00 20.00 H +ATOM 4571 HG3 ARG A 195 -40.487 -54.113 39.180 1.00 20.00 H +ATOM 4572 HD2 ARG A 195 -41.882 -52.446 40.077 1.00 20.00 H +ATOM 4573 HD3 ARG A 195 -40.284 -52.131 40.836 1.00 20.00 H +ATOM 4574 HE ARG A 195 -40.087 -50.162 39.562 1.00 20.00 H +ATOM 4575 HH11 ARG A 195 -42.637 -48.581 37.800 1.00 20.00 H +ATOM 4576 HH12 ARG A 195 -41.059 -48.404 38.493 1.00 20.00 H +ATOM 4577 HH21 ARG A 195 -43.747 -50.577 37.967 1.00 20.00 H +ATOM 4578 HH22 ARG A 195 -43.012 -51.915 38.787 1.00 20.00 H +ATOM 1557 N GLU A 196 -39.254 -55.535 36.978 1.00 66.25 N +ATOM 1558 CA GLU A 196 -39.646 -56.038 35.663 1.00 62.98 C +ATOM 1559 C GLU A 196 -40.675 -55.097 35.049 1.00 66.83 C +ATOM 1560 O GLU A 196 -41.884 -55.307 35.151 1.00 67.58 O +ATOM 1561 CB GLU A 196 -40.187 -57.459 35.765 1.00 62.74 C +ATOM 1562 CG GLU A 196 -39.216 -58.461 36.370 1.00 62.53 C +ATOM 1563 CD GLU A 196 -39.683 -59.894 36.196 1.00 70.07 C +ATOM 1564 OE1 GLU A 196 -40.898 -60.107 35.987 1.00 72.60 O +ATOM 1565 OE2 GLU A 196 -38.835 -60.808 36.255 1.00 71.18 O +ATOM 4579 H GLU A 196 -39.711 -55.885 37.795 1.00 20.00 H +ATOM 4580 HA GLU A 196 -38.762 -56.054 35.008 1.00 20.00 H +ATOM 4581 HB2 GLU A 196 -41.092 -57.438 36.389 1.00 20.00 H +ATOM 4582 HB3 GLU A 196 -40.447 -57.801 34.752 1.00 20.00 H +ATOM 4583 HG2 GLU A 196 -38.238 -58.346 35.880 1.00 20.00 H +ATOM 4584 HG3 GLU A 196 -39.114 -58.250 37.445 1.00 20.00 H +ATOM 1566 N TRP A 197 -40.191 -54.035 34.408 1.00 64.97 N +ATOM 1567 CA TRP A 197 -41.043 -53.213 33.554 1.00 55.76 C +ATOM 1568 C TRP A 197 -40.239 -52.771 32.337 1.00 53.82 C +ATOM 1569 O TRP A 197 -40.254 -53.445 31.303 1.00 50.12 O +ATOM 1570 CB TRP A 197 -41.640 -52.025 34.323 1.00 55.64 C +ATOM 1571 CG TRP A 197 -40.687 -51.038 34.955 1.00 56.74 C +ATOM 1572 CD1 TRP A 197 -39.416 -51.268 35.403 1.00 55.18 C +ATOM 1573 CD2 TRP A 197 -40.950 -49.654 35.193 1.00 56.49 C +ATOM 1574 NE1 TRP A 197 -38.877 -50.109 35.912 1.00 52.80 N +ATOM 1575 CE2 TRP A 197 -39.800 -49.103 35.792 1.00 55.18 C +ATOM 1576 CE3 TRP A 197 -42.052 -48.826 34.959 1.00 59.85 C +ATOM 1577 CZ2 TRP A 197 -39.723 -47.762 36.159 1.00 57.74 C +ATOM 1578 CZ3 TRP A 197 -41.975 -47.500 35.323 1.00 57.68 C +ATOM 1579 CH2 TRP A 197 -40.821 -46.979 35.918 1.00 61.30 C +ATOM 4585 H TRP A 197 -39.226 -53.796 34.514 1.00 20.00 H +ATOM 4586 HA TRP A 197 -41.880 -53.831 33.196 1.00 20.00 H +ATOM 4587 HB2 TRP A 197 -42.272 -51.464 33.619 1.00 20.00 H +ATOM 4588 HB3 TRP A 197 -42.265 -52.438 35.129 1.00 20.00 H +ATOM 4589 HD1 TRP A 197 -38.909 -52.221 35.363 1.00 20.00 H +ATOM 4590 HE1 TRP A 197 -37.962 -50.016 36.305 1.00 20.00 H +ATOM 4591 HE3 TRP A 197 -42.948 -49.219 34.501 1.00 20.00 H +ATOM 4592 HZ2 TRP A 197 -38.833 -47.355 36.616 1.00 20.00 H +ATOM 4593 HZ3 TRP A 197 -42.820 -46.851 35.146 1.00 20.00 H +ATOM 4594 HH2 TRP A 197 -40.795 -45.935 36.194 1.00 20.00 H +ATOM 1580 N TYR A 198 -39.533 -51.654 32.437 1.00 58.39 N +ATOM 1581 CA TYR A 198 -38.348 -51.514 31.619 1.00 55.59 C +ATOM 1582 C TYR A 198 -37.288 -52.490 32.126 1.00 56.54 C +ATOM 1583 O TYR A 198 -37.463 -53.173 33.140 1.00 55.83 O +ATOM 1584 CB TYR A 198 -37.804 -50.087 31.671 1.00 54.56 C +ATOM 1585 CG TYR A 198 -38.716 -48.991 31.168 1.00 56.58 C +ATOM 1586 CD1 TYR A 198 -38.757 -48.656 29.821 1.00 55.51 C +ATOM 1587 CD2 TYR A 198 -39.498 -48.257 32.047 1.00 58.79 C +ATOM 1588 CE1 TYR A 198 -39.574 -47.635 29.361 1.00 63.68 C +ATOM 1589 CE2 TYR A 198 -40.316 -47.237 31.599 1.00 65.17 C +ATOM 1590 CZ TYR A 198 -40.353 -46.930 30.258 1.00 66.77 C +ATOM 1591 OH TYR A 198 -41.170 -45.913 29.823 1.00 70.79 O +ATOM 4595 H TYR A 198 -39.812 -50.926 33.063 1.00 20.00 H +ATOM 4596 HA TYR A 198 -38.585 -51.763 30.574 1.00 20.00 H +ATOM 4597 HB2 TYR A 198 -37.560 -49.862 32.720 1.00 20.00 H +ATOM 4598 HB3 TYR A 198 -36.885 -50.059 31.067 1.00 20.00 H +ATOM 4599 HD1 TYR A 198 -38.142 -49.200 29.120 1.00 20.00 H +ATOM 4600 HD2 TYR A 198 -39.467 -48.487 33.102 1.00 20.00 H +ATOM 4601 HE1 TYR A 198 -39.601 -47.392 28.309 1.00 20.00 H +ATOM 4602 HE2 TYR A 198 -40.924 -46.683 32.299 1.00 20.00 H +ATOM 4603 HH TYR A 198 -41.461 -46.097 28.937 1.00 20.00 H +ATOM 1592 N TYR A 199 -36.170 -52.557 31.420 1.00 57.24 N +ATOM 1593 CA TYR A 199 -35.031 -53.303 31.945 1.00 54.89 C +ATOM 1594 C TYR A 199 -34.244 -52.338 32.820 1.00 52.91 C +ATOM 1595 O TYR A 199 -33.322 -51.659 32.368 1.00 52.01 O +ATOM 1596 CB TYR A 199 -34.198 -53.889 30.815 1.00 52.11 C +ATOM 1597 CG TYR A 199 -34.896 -55.015 30.093 1.00 53.08 C +ATOM 1598 CD1 TYR A 199 -34.912 -56.295 30.623 1.00 55.02 C +ATOM 1599 CD2 TYR A 199 -35.546 -54.796 28.884 1.00 54.28 C +ATOM 1600 CE1 TYR A 199 -35.549 -57.332 29.969 1.00 58.64 C +ATOM 1601 CE2 TYR A 199 -36.185 -55.827 28.221 1.00 53.16 C +ATOM 1602 CZ TYR A 199 -36.187 -57.093 28.769 1.00 54.27 C +ATOM 1603 OH TYR A 199 -36.822 -58.118 28.108 1.00 48.46 O +ATOM 4604 H TYR A 199 -36.106 -52.099 30.533 1.00 20.00 H +ATOM 4605 HA TYR A 199 -35.395 -54.128 32.575 1.00 20.00 H +ATOM 4606 HB2 TYR A 199 -33.978 -53.091 30.091 1.00 20.00 H +ATOM 4607 HB3 TYR A 199 -33.257 -54.272 31.235 1.00 20.00 H +ATOM 4608 HD1 TYR A 199 -34.418 -56.486 31.564 1.00 20.00 H +ATOM 4609 HD2 TYR A 199 -35.552 -53.805 28.456 1.00 20.00 H +ATOM 4610 HE1 TYR A 199 -35.548 -58.325 30.395 1.00 20.00 H +ATOM 4611 HE2 TYR A 199 -36.680 -55.642 27.279 1.00 20.00 H +ATOM 4612 HH TYR A 199 -37.345 -57.762 27.399 1.00 20.00 H +ATOM 1604 N GLU A 200 -34.636 -52.259 34.089 1.00 51.61 N +ATOM 1605 CA GLU A 200 -34.097 -51.261 35.002 1.00 54.89 C +ATOM 1606 C GLU A 200 -32.887 -51.817 35.740 1.00 54.92 C +ATOM 1607 O GLU A 200 -32.925 -52.935 36.266 1.00 54.62 O +ATOM 1608 CB GLU A 200 -35.156 -50.799 36.004 1.00 57.63 C +ATOM 1609 CG GLU A 200 -34.818 -49.473 36.677 1.00 58.04 C +ATOM 1610 CD GLU A 200 -35.686 -49.177 37.885 1.00 61.21 C +ATOM 1611 OE1 GLU A 200 -36.714 -49.864 38.075 1.00 63.30 O +ATOM 1612 OE2 GLU A 200 -35.333 -48.257 38.651 1.00 62.57 O +ATOM 4613 H GLU A 200 -35.321 -52.904 34.426 1.00 20.00 H +ATOM 4614 HA GLU A 200 -33.771 -50.385 34.422 1.00 20.00 H +ATOM 4615 HB2 GLU A 200 -36.112 -50.686 35.473 1.00 20.00 H +ATOM 4616 HB3 GLU A 200 -35.258 -51.569 36.783 1.00 20.00 H +ATOM 4617 HG2 GLU A 200 -33.767 -49.503 37.001 1.00 20.00 H +ATOM 4618 HG3 GLU A 200 -34.953 -48.665 35.943 1.00 20.00 H +ATOM 1613 N VAL A 201 -31.817 -51.025 35.773 1.00 60.04 N +ATOM 1614 CA VAL A 201 -30.579 -51.390 36.452 1.00 54.54 C +ATOM 1615 C VAL A 201 -30.219 -50.276 37.425 1.00 57.64 C +ATOM 1616 O VAL A 201 -30.926 -49.266 37.521 1.00 58.22 O +ATOM 1617 CB VAL A 201 -29.439 -51.636 35.447 1.00 54.46 C +ATOM 1618 CG1 VAL A 201 -29.822 -52.729 34.461 1.00 50.78 C +ATOM 1619 CG2 VAL A 201 -29.087 -50.346 34.715 1.00 59.97 C +ATOM 4619 H VAL A 201 -31.865 -50.139 35.311 1.00 20.00 H +ATOM 4620 HA VAL A 201 -30.738 -52.315 37.025 1.00 20.00 H +ATOM 4621 HB VAL A 201 -28.553 -51.969 36.008 1.00 20.00 H +ATOM 4622 HG11 VAL A 201 -28.996 -52.890 33.752 1.00 20.00 H +ATOM 4623 HG12 VAL A 201 -30.023 -53.662 35.008 1.00 20.00 H +ATOM 4624 HG13 VAL A 201 -30.724 -52.426 33.910 1.00 20.00 H +ATOM 4625 HG21 VAL A 201 -28.272 -50.539 34.002 1.00 20.00 H +ATOM 4626 HG22 VAL A 201 -29.971 -49.980 34.172 1.00 20.00 H +ATOM 4627 HG23 VAL A 201 -28.764 -49.588 35.444 1.00 20.00 H +ATOM 1620 N ILE A 202 -29.112 -50.443 38.143 1.00 55.68 N +ATOM 1621 CA ILE A 202 -28.649 -49.466 39.122 1.00 57.79 C +ATOM 1622 C ILE A 202 -27.198 -49.130 38.814 1.00 58.26 C +ATOM 1623 O ILE A 202 -26.339 -50.020 38.796 1.00 58.31 O +ATOM 1624 CB ILE A 202 -28.784 -49.985 40.562 1.00 63.80 C +ATOM 1625 CG1 ILE A 202 -30.243 -50.276 40.902 1.00 65.37 C +ATOM 1626 CG2 ILE A 202 -28.191 -48.987 41.540 1.00 63.85 C +ATOM 1627 CD1 ILE A 202 -30.453 -50.696 42.336 0.00 65.59 C +ATOM 4628 H ILE A 202 -28.574 -51.275 38.006 1.00 20.00 H +ATOM 4629 HA ILE A 202 -29.247 -48.547 39.029 1.00 20.00 H +ATOM 4630 HB ILE A 202 -28.218 -50.925 40.641 1.00 20.00 H +ATOM 4631 HG12 ILE A 202 -30.832 -49.366 40.715 1.00 20.00 H +ATOM 4632 HG13 ILE A 202 -30.599 -51.084 40.246 1.00 20.00 H +ATOM 4633 HG21 ILE A 202 -28.295 -49.372 42.565 1.00 20.00 H +ATOM 4634 HG22 ILE A 202 -27.126 -48.838 41.311 1.00 20.00 H +ATOM 4635 HG23 ILE A 202 -28.723 -48.028 41.453 1.00 20.00 H +ATOM 4636 HD11 ILE A 202 -31.522 -50.889 42.509 0.00 20.00 H +ATOM 4637 HD12 ILE A 202 -29.878 -51.612 42.538 0.00 20.00 H +ATOM 4638 HD13 ILE A 202 -30.111 -49.894 43.007 0.00 20.00 H +ATOM 1628 N ILE A 203 -26.928 -47.855 38.572 1.00 60.61 N +ATOM 1629 CA ILE A 203 -25.560 -47.368 38.431 1.00 57.74 C +ATOM 1630 C ILE A 203 -25.057 -46.943 39.805 1.00 54.69 C +ATOM 1631 O ILE A 203 -25.744 -46.215 40.528 1.00 54.64 O +ATOM 1632 CB ILE A 203 -25.505 -46.200 37.436 1.00 56.94 C +ATOM 1633 CG1 ILE A 203 -26.011 -46.645 36.063 1.00 54.86 C +ATOM 1634 CG2 ILE A 203 -24.103 -45.626 37.368 1.00 55.58 C +ATOM 1635 CD1 ILE A 203 -26.474 -45.502 35.198 1.00 61.64 C +ATOM 4639 H ILE A 203 -27.685 -47.207 38.483 1.00 20.00 H +ATOM 4640 HA ILE A 203 -24.918 -48.178 38.055 1.00 20.00 H +ATOM 4641 HB ILE A 203 -26.178 -45.412 37.805 1.00 20.00 H +ATOM 4642 HG12 ILE A 203 -25.195 -47.168 35.543 1.00 20.00 H +ATOM 4643 HG13 ILE A 203 -26.854 -47.336 36.209 1.00 20.00 H +ATOM 4644 HG21 ILE A 203 -24.082 -44.792 36.652 1.00 20.00 H +ATOM 4645 HG22 ILE A 203 -23.807 -45.262 38.363 1.00 20.00 H +ATOM 4646 HG23 ILE A 203 -23.402 -46.408 37.040 1.00 20.00 H +ATOM 4647 HD11 ILE A 203 -26.823 -45.892 34.230 1.00 20.00 H +ATOM 4648 HD12 ILE A 203 -27.298 -44.974 35.699 1.00 20.00 H +ATOM 4649 HD13 ILE A 203 -25.639 -44.806 35.033 1.00 20.00 H +ATOM 1636 N VAL A 204 -23.863 -47.395 40.175 1.00 52.35 N +ATOM 1637 CA VAL A 204 -23.328 -47.084 41.498 1.00 54.28 C +ATOM 1638 C VAL A 204 -22.129 -46.146 41.448 1.00 53.89 C +ATOM 1639 O VAL A 204 -21.751 -45.610 42.507 1.00 55.98 O +ATOM 1640 CB VAL A 204 -22.975 -48.365 42.280 1.00 57.67 C +ATOM 1641 CG1 VAL A 204 -24.165 -49.315 42.315 1.00 52.58 C +ATOM 1642 CG2 VAL A 204 -21.754 -49.045 41.693 1.00 54.98 C +ATOM 4650 H VAL A 204 -23.326 -47.953 39.542 1.00 20.00 H +ATOM 4651 HA VAL A 204 -24.116 -46.570 42.068 1.00 20.00 H +ATOM 4652 HB VAL A 204 -22.741 -48.074 43.315 1.00 20.00 H +ATOM 4653 HG11 VAL A 204 -23.895 -50.222 42.876 1.00 20.00 H +ATOM 4654 HG12 VAL A 204 -25.015 -48.819 42.807 1.00 20.00 H +ATOM 4655 HG13 VAL A 204 -24.445 -49.590 41.287 1.00 20.00 H +ATOM 4656 HG21 VAL A 204 -21.527 -49.953 42.270 1.00 20.00 H +ATOM 4657 HG22 VAL A 204 -21.953 -49.316 40.646 1.00 20.00 H +ATOM 4658 HG23 VAL A 204 -20.896 -48.359 41.737 1.00 20.00 H +ATOM 1643 N ARG A 205 -21.534 -45.907 40.284 1.00 51.33 N +ATOM 1644 CA ARG A 205 -20.358 -45.054 40.175 1.00 53.43 C +ATOM 1645 C ARG A 205 -20.123 -44.721 38.708 1.00 54.11 C +ATOM 1646 O ARG A 205 -20.397 -45.537 37.825 1.00 54.86 O +ATOM 1647 CB ARG A 205 -19.119 -45.732 40.784 1.00 52.64 C +ATOM 1648 CG ARG A 205 -17.827 -44.930 40.692 1.00 54.94 C +ATOM 1649 CD ARG A 205 -16.675 -45.684 41.356 1.00 55.67 C +ATOM 1650 NE ARG A 205 -15.361 -45.111 41.060 1.00 58.48 N +ATOM 1651 CZ ARG A 205 -14.693 -44.293 41.871 1.00 59.31 C +ATOM 1652 NH1 ARG A 205 -15.209 -43.935 43.040 1.00 55.60 N +ATOM 1653 NH2 ARG A 205 -13.504 -43.830 41.513 1.00 63.40 N +ATOM 4659 H ARG A 205 -21.906 -46.326 39.456 1.00 20.00 H +ATOM 4660 HA ARG A 205 -20.539 -44.115 40.720 1.00 20.00 H +ATOM 4661 HB2 ARG A 205 -19.325 -45.924 41.847 1.00 20.00 H +ATOM 4662 HB3 ARG A 205 -18.964 -46.688 40.262 1.00 20.00 H +ATOM 4663 HG2 ARG A 205 -17.583 -44.758 39.633 1.00 20.00 H +ATOM 4664 HG3 ARG A 205 -17.965 -43.963 41.198 1.00 20.00 H +ATOM 4665 HD2 ARG A 205 -16.827 -45.665 42.445 1.00 20.00 H +ATOM 4666 HD3 ARG A 205 -16.690 -46.725 41.002 1.00 20.00 H +ATOM 4667 HE ARG A 205 -14.935 -45.351 40.188 1.00 20.00 H +ATOM 4668 HH11 ARG A 205 -14.701 -43.320 43.644 1.00 20.00 H +ATOM 4669 HH12 ARG A 205 -16.106 -44.280 43.318 1.00 20.00 H +ATOM 4670 HH21 ARG A 205 -13.002 -43.216 42.122 1.00 20.00 H +ATOM 4671 HH22 ARG A 205 -13.108 -44.095 40.634 1.00 20.00 H +ATOM 1654 N VAL A 206 -19.617 -43.512 38.460 1.00 56.57 N +ATOM 1655 CA VAL A 206 -19.318 -43.039 37.112 1.00 58.25 C +ATOM 1656 C VAL A 206 -17.929 -42.411 37.103 1.00 60.17 C +ATOM 1657 O VAL A 206 -17.598 -41.616 37.990 1.00 59.41 O +ATOM 1658 CB VAL A 206 -20.367 -42.026 36.614 1.00 60.57 C +ATOM 1659 CG1 VAL A 206 -19.994 -41.513 35.232 1.00 56.83 C +ATOM 1660 CG2 VAL A 206 -21.756 -42.653 36.598 1.00 54.54 C +ATOM 4672 H VAL A 206 -19.434 -42.903 39.232 1.00 20.00 H +ATOM 4673 HA VAL A 206 -19.315 -43.895 36.421 1.00 20.00 H +ATOM 4674 HB VAL A 206 -20.379 -41.174 37.310 1.00 20.00 H +ATOM 4675 HG11 VAL A 206 -20.752 -40.792 34.891 1.00 20.00 H +ATOM 4676 HG12 VAL A 206 -19.012 -41.019 35.277 1.00 20.00 H +ATOM 4677 HG13 VAL A 206 -19.948 -42.357 34.528 1.00 20.00 H +ATOM 4678 HG21 VAL A 206 -22.488 -41.914 36.240 1.00 20.00 H +ATOM 4679 HG22 VAL A 206 -21.757 -43.525 35.927 1.00 20.00 H +ATOM 4680 HG23 VAL A 206 -22.025 -42.973 37.615 1.00 20.00 H +ATOM 1661 N GLU A 207 -17.127 -42.752 36.091 1.00 59.63 N +ATOM 1662 CA GLU A 207 -15.802 -42.179 35.908 1.00 63.51 C +ATOM 1663 C GLU A 207 -15.653 -41.631 34.497 1.00 59.82 C +ATOM 1664 O GLU A 207 -16.274 -42.124 33.551 1.00 59.59 O +ATOM 1665 CB GLU A 207 -14.694 -43.209 36.135 1.00 59.74 C +ATOM 1666 CG GLU A 207 -14.607 -43.807 37.516 1.00 61.57 C +ATOM 1667 CD GLU A 207 -13.621 -44.955 37.546 1.00 58.32 C +ATOM 1668 OE1 GLU A 207 -13.004 -45.215 36.493 1.00 62.19 O +ATOM 1669 OE2 GLU A 207 -13.468 -45.597 38.604 1.00 59.30 O +ATOM 4681 H GLU A 207 -17.451 -43.430 35.431 1.00 20.00 H +ATOM 4682 HA GLU A 207 -15.660 -41.353 36.620 1.00 20.00 H +ATOM 4683 HB2 GLU A 207 -14.852 -44.033 35.423 1.00 20.00 H +ATOM 4684 HB3 GLU A 207 -13.733 -42.719 35.922 1.00 20.00 H +ATOM 4685 HG2 GLU A 207 -14.279 -43.032 38.224 1.00 20.00 H +ATOM 4686 HG3 GLU A 207 -15.600 -44.177 37.812 1.00 20.00 H +ATOM 1670 N ILE A 208 -14.800 -40.620 34.362 1.00 60.03 N +ATOM 1671 CA ILE A 208 -14.356 -40.108 33.068 1.00 60.61 C +ATOM 1672 C ILE A 208 -12.838 -40.221 33.048 1.00 60.32 C +ATOM 1673 O ILE A 208 -12.146 -39.470 33.749 1.00 60.78 O +ATOM 1674 CB ILE A 208 -14.800 -38.659 32.824 1.00 60.13 C +ATOM 1675 CG1 ILE A 208 -16.311 -38.512 33.012 1.00 65.56 C +ATOM 1676 CG2 ILE A 208 -14.373 -38.206 31.433 1.00 61.72 C +ATOM 1677 CD1 ILE A 208 -17.134 -39.333 32.046 1.00 66.49 C +ATOM 4687 H ILE A 208 -14.444 -40.187 35.190 1.00 20.00 H +ATOM 4688 HA ILE A 208 -14.766 -40.738 32.265 1.00 20.00 H +ATOM 4689 HB ILE A 208 -14.298 -38.018 33.564 1.00 20.00 H +ATOM 4690 HG12 ILE A 208 -16.564 -38.826 34.035 1.00 20.00 H +ATOM 4691 HG13 ILE A 208 -16.575 -37.453 32.877 1.00 20.00 H +ATOM 4692 HG21 ILE A 208 -14.696 -37.167 31.270 1.00 20.00 H +ATOM 4693 HG22 ILE A 208 -13.278 -38.267 31.348 1.00 20.00 H +ATOM 4694 HG23 ILE A 208 -14.836 -38.857 30.677 1.00 20.00 H +ATOM 4695 HD11 ILE A 208 -18.204 -39.172 32.246 1.00 20.00 H +ATOM 4696 HD12 ILE A 208 -16.904 -39.026 31.015 1.00 20.00 H +ATOM 4697 HD13 ILE A 208 -16.893 -40.399 32.173 1.00 20.00 H +ATOM 1678 N ASN A 209 -12.319 -41.146 32.238 1.00 60.08 N +ATOM 1679 CA ASN A 209 -10.882 -41.432 32.192 1.00 58.64 C +ATOM 1680 C ASN A 209 -10.335 -41.713 33.588 1.00 57.26 C +ATOM 1681 O ASN A 209 -9.271 -41.227 33.974 1.00 58.38 O +ATOM 1682 CB ASN A 209 -10.111 -40.293 31.522 1.00 58.48 C +ATOM 1683 CG ASN A 209 -9.578 -40.677 30.159 1.00 61.61 C +ATOM 1684 OD1 ASN A 209 -9.904 -41.738 29.627 1.00 62.58 O +ATOM 1685 ND2 ASN A 209 -8.760 -39.810 29.580 1.00 59.16 N +ATOM 4698 H ASN A 209 -12.933 -41.663 31.641 1.00 20.00 H +ATOM 4699 HA ASN A 209 -10.729 -42.337 31.586 1.00 20.00 H +ATOM 4700 HB2 ASN A 209 -10.784 -39.431 31.407 1.00 20.00 H +ATOM 4701 HB3 ASN A 209 -9.264 -40.014 32.166 1.00 20.00 H +ATOM 4702 HD21 ASN A 209 -8.382 -40.007 28.675 1.00 20.00 H +ATOM 4703 HD22 ASN A 209 -8.521 -38.959 30.048 1.00 20.00 H +ATOM 1686 N GLY A 210 -11.078 -42.508 34.356 1.00 56.07 N +ATOM 1687 CA GLY A 210 -10.691 -42.865 35.701 1.00 55.87 C +ATOM 1688 C GLY A 210 -11.070 -41.871 36.775 1.00 58.48 C +ATOM 1689 O GLY A 210 -11.057 -42.232 37.959 1.00 55.88 O +ATOM 4704 H GLY A 210 -11.934 -42.871 33.988 1.00 20.00 H +ATOM 4705 HA2 GLY A 210 -11.167 -43.826 35.946 1.00 20.00 H +ATOM 4706 HA3 GLY A 210 -9.597 -42.982 35.719 1.00 20.00 H +ATOM 1690 N GLN A 211 -11.417 -40.640 36.413 1.00 60.27 N +ATOM 1691 CA GLN A 211 -11.710 -39.596 37.388 1.00 62.52 C +ATOM 1692 C GLN A 211 -13.161 -39.707 37.843 1.00 64.23 C +ATOM 1693 O GLN A 211 -14.084 -39.601 37.028 1.00 59.84 O +ATOM 1694 CB GLN A 211 -11.430 -38.216 36.795 1.00 62.13 C +ATOM 1695 CG GLN A 211 -11.600 -37.075 37.774 1.00 67.96 C +ATOM 1696 CD GLN A 211 -10.892 -35.818 37.316 1.00 74.64 C +ATOM 1697 OE1 GLN A 211 -10.439 -35.015 38.131 1.00 79.16 O +ATOM 1698 NE2 GLN A 211 -10.785 -35.644 36.004 1.00 75.81 N +ATOM 4707 H GLN A 211 -11.479 -40.422 35.439 1.00 20.00 H +ATOM 4708 HA GLN A 211 -11.062 -39.731 38.266 1.00 20.00 H +ATOM 4709 HB2 GLN A 211 -10.394 -38.203 36.426 1.00 20.00 H +ATOM 4710 HB3 GLN A 211 -12.121 -38.055 35.954 1.00 20.00 H +ATOM 4711 HG2 GLN A 211 -12.673 -36.858 37.882 1.00 20.00 H +ATOM 4712 HG3 GLN A 211 -11.188 -37.379 38.747 1.00 20.00 H +ATOM 4713 HE21 GLN A 211 -10.321 -34.835 35.643 1.00 20.00 H +ATOM 4714 HE22 GLN A 211 -11.168 -36.322 35.377 1.00 20.00 H +ATOM 1699 N ASP A 212 -13.353 -39.912 39.145 1.00 67.68 N +ATOM 1700 CA ASP A 212 -14.691 -40.044 39.709 1.00 65.71 C +ATOM 1701 C ASP A 212 -15.498 -38.766 39.501 1.00 62.61 C +ATOM 1702 O ASP A 212 -15.020 -37.663 39.785 1.00 59.39 O +ATOM 1703 CB ASP A 212 -14.583 -40.371 41.199 1.00 65.98 C +ATOM 1704 CG ASP A 212 -15.930 -40.584 41.850 1.00 65.42 C +ATOM 1705 OD1 ASP A 212 -16.911 -40.838 41.122 1.00 64.83 O +ATOM 1706 OD2 ASP A 212 -16.008 -40.495 43.094 1.00 64.64 O +ATOM 4715 H ASP A 212 -12.560 -39.977 39.751 1.00 20.00 H +ATOM 4716 HA ASP A 212 -15.216 -40.872 39.210 1.00 20.00 H +ATOM 4717 HB2 ASP A 212 -13.987 -41.288 41.315 1.00 20.00 H +ATOM 4718 HB3 ASP A 212 -14.075 -39.537 41.706 1.00 20.00 H +ATOM 1707 N LEU A 213 -16.735 -38.918 39.007 1.00 61.52 N +ATOM 1708 CA LEU A 213 -17.616 -37.765 38.845 1.00 64.07 C +ATOM 1709 C LEU A 213 -18.100 -37.240 40.192 1.00 66.17 C +ATOM 1710 O LEU A 213 -18.390 -36.044 40.319 1.00 67.68 O +ATOM 1711 CB LEU A 213 -18.801 -38.129 37.943 1.00 67.37 C +ATOM 1712 CG LEU A 213 -19.300 -37.073 36.950 1.00 71.47 C +ATOM 1713 CD1 LEU A 213 -18.194 -36.649 35.997 1.00 72.92 C +ATOM 1714 CD2 LEU A 213 -20.495 -37.608 36.171 1.00 74.61 C +ATOM 4719 H LEU A 213 -17.057 -39.828 38.747 1.00 20.00 H +ATOM 4720 HA LEU A 213 -17.054 -36.959 38.351 1.00 20.00 H +ATOM 4721 HB2 LEU A 213 -18.508 -39.014 37.360 1.00 20.00 H +ATOM 4722 HB3 LEU A 213 -19.645 -38.386 38.600 1.00 20.00 H +ATOM 4723 HG LEU A 213 -19.625 -36.190 37.520 1.00 20.00 H +ATOM 4724 HD11 LEU A 213 -18.581 -35.893 35.298 1.00 20.00 H +ATOM 4725 HD12 LEU A 213 -17.358 -36.223 36.572 1.00 20.00 H +ATOM 4726 HD13 LEU A 213 -17.842 -37.524 35.431 1.00 20.00 H +ATOM 4727 HD21 LEU A 213 -20.844 -36.842 35.462 1.00 20.00 H +ATOM 4728 HD22 LEU A 213 -20.197 -38.511 35.618 1.00 20.00 H +ATOM 4729 HD23 LEU A 213 -21.307 -37.857 36.870 1.00 20.00 H +ATOM 1715 N LYS A 214 -18.223 -38.124 41.189 1.00 69.44 N +ATOM 1716 CA LYS A 214 -18.277 -37.745 42.607 1.00 72.83 C +ATOM 1717 C LYS A 214 -19.606 -37.084 42.988 1.00 75.69 C +ATOM 1718 O LYS A 214 -19.640 -35.979 43.530 1.00 73.06 O +ATOM 1719 CB LYS A 214 -17.092 -36.842 42.971 1.00 76.28 C +ATOM 1720 CG LYS A 214 -16.706 -36.870 44.437 1.00 79.36 C +ATOM 1721 CD LYS A 214 -15.474 -36.016 44.691 0.00 81.29 C +ATOM 1722 CE LYS A 214 -15.097 -36.022 46.164 0.00 83.32 C +ATOM 1723 NZ LYS A 214 -13.904 -35.176 46.444 0.00 84.57 N +ATOM 4730 H LYS A 214 -18.281 -39.095 40.956 1.00 20.00 H +ATOM 4731 HA LYS A 214 -18.185 -38.662 43.208 1.00 20.00 H +ATOM 4732 HB2 LYS A 214 -16.221 -37.163 42.381 1.00 20.00 H +ATOM 4733 HB3 LYS A 214 -17.354 -35.807 42.705 1.00 20.00 H +ATOM 4734 HG2 LYS A 214 -17.543 -36.482 45.037 1.00 20.00 H +ATOM 4735 HG3 LYS A 214 -16.492 -37.908 44.733 1.00 20.00 H +ATOM 4736 HD2 LYS A 214 -14.634 -36.414 44.104 0.00 20.00 H +ATOM 4737 HD3 LYS A 214 -15.683 -34.982 44.378 0.00 20.00 H +ATOM 4738 HE2 LYS A 214 -15.947 -35.640 46.749 0.00 20.00 H +ATOM 4739 HE3 LYS A 214 -14.877 -37.056 46.469 0.00 20.00 H +ATOM 4740 HZ1 LYS A 214 -13.693 -35.209 47.421 0.00 20.00 H +ATOM 4741 HZ2 LYS A 214 -13.123 -35.519 45.922 0.00 20.00 H +ATOM 4742 HZ3 LYS A 214 -14.095 -34.232 46.176 0.00 20.00 H +ATOM 1724 N MET A 215 -20.706 -37.783 42.724 1.00 77.97 N +ATOM 1725 CA MET A 215 -22.030 -37.323 43.112 1.00 76.06 C +ATOM 1726 C MET A 215 -22.695 -38.353 44.014 1.00 73.12 C +ATOM 1727 O MET A 215 -22.234 -39.492 44.142 1.00 71.71 O +ATOM 1728 CB MET A 215 -22.914 -37.062 41.884 1.00 76.76 C +ATOM 1729 CG MET A 215 -22.298 -36.116 40.865 1.00 76.73 C +ATOM 1730 SD MET A 215 -23.199 -36.039 39.304 1.00 76.94 S +ATOM 1731 CE MET A 215 -24.778 -35.370 39.830 1.00 79.22 C +ATOM 4743 H MET A 215 -20.620 -38.655 42.242 1.00 20.00 H +ATOM 4744 HA MET A 215 -21.936 -36.382 43.673 1.00 20.00 H +ATOM 4745 HB2 MET A 215 -23.109 -38.024 41.388 1.00 20.00 H +ATOM 4746 HB3 MET A 215 -23.864 -36.628 42.228 1.00 20.00 H +ATOM 4747 HG2 MET A 215 -22.272 -35.106 41.301 1.00 20.00 H +ATOM 4748 HG3 MET A 215 -21.271 -36.452 40.657 1.00 20.00 H +ATOM 4749 HE1 MET A 215 -25.423 -35.217 38.952 1.00 20.00 H +ATOM 4750 HE2 MET A 215 -25.262 -36.075 40.522 1.00 20.00 H +ATOM 4751 HE3 MET A 215 -24.617 -34.408 40.339 1.00 20.00 H +ATOM 1732 N ASP A 216 -23.774 -37.930 44.666 1.00 75.63 N +ATOM 1733 CA ASP A 216 -24.653 -38.885 45.320 1.00 81.18 C +ATOM 1734 C ASP A 216 -25.124 -39.890 44.278 1.00 78.58 C +ATOM 1735 O ASP A 216 -25.668 -39.509 43.237 1.00 80.49 O +ATOM 1736 CB ASP A 216 -25.842 -38.164 45.953 1.00 87.60 C +ATOM 1737 CG ASP A 216 -26.550 -39.004 46.997 1.00 91.49 C +ATOM 1738 OD1 ASP A 216 -26.513 -40.247 46.892 1.00 90.04 O +ATOM 1739 OD2 ASP A 216 -27.145 -38.415 47.925 1.00 91.04 O +ATOM 4752 H ASP A 216 -23.981 -36.952 44.706 1.00 20.00 H +ATOM 4753 HA ASP A 216 -24.102 -39.420 46.108 1.00 20.00 H +ATOM 4754 HB2 ASP A 216 -25.480 -37.242 46.431 1.00 20.00 H +ATOM 4755 HB3 ASP A 216 -26.561 -37.909 45.160 1.00 20.00 H +ATOM 1740 N CYS A 217 -24.893 -41.179 44.541 1.00 75.34 N +ATOM 1741 CA CYS A 217 -25.154 -42.168 43.500 1.00 75.74 C +ATOM 1742 C CYS A 217 -26.634 -42.299 43.166 1.00 74.41 C +ATOM 1743 O CYS A 217 -26.969 -42.921 42.155 1.00 74.45 O +ATOM 1744 CB CYS A 217 -24.579 -43.533 43.885 1.00 78.29 C +ATOM 1745 SG CYS A 217 -25.288 -44.308 45.346 1.00 79.47 S +ATOM 4756 H CYS A 217 -24.547 -41.461 45.436 1.00 20.00 H +ATOM 4757 HA CYS A 217 -24.639 -41.844 42.584 1.00 20.00 H +ATOM 4758 HB2 CYS A 217 -24.733 -44.214 43.035 1.00 20.00 H +ATOM 4759 HB3 CYS A 217 -23.501 -43.405 44.062 1.00 20.00 H +ATOM 1746 N LYS A 218 -27.528 -41.730 43.976 1.00 75.59 N +ATOM 1747 CA LYS A 218 -28.931 -41.671 43.573 1.00 73.75 C +ATOM 1748 C LYS A 218 -29.126 -40.799 42.341 1.00 70.62 C +ATOM 1749 O LYS A 218 -30.038 -41.047 41.545 1.00 73.72 O +ATOM 1750 CB LYS A 218 -29.800 -41.150 44.717 1.00 76.72 C +ATOM 1751 CG LYS A 218 -30.060 -42.134 45.839 1.00 77.28 C +ATOM 1752 CD LYS A 218 -31.003 -41.508 46.857 1.00 79.66 C +ATOM 1753 CE LYS A 218 -31.379 -42.467 47.974 0.00 78.20 C +ATOM 1754 NZ LYS A 218 -30.199 -42.876 48.785 0.00 79.25 N +ATOM 4760 H LYS A 218 -27.240 -41.346 44.853 1.00 20.00 H +ATOM 4761 HA LYS A 218 -29.271 -42.688 43.326 1.00 20.00 H +ATOM 4762 HB2 LYS A 218 -29.301 -40.269 45.147 1.00 20.00 H +ATOM 4763 HB3 LYS A 218 -30.771 -40.852 44.296 1.00 20.00 H +ATOM 4764 HG2 LYS A 218 -30.518 -43.046 45.428 1.00 20.00 H +ATOM 4765 HG3 LYS A 218 -29.109 -42.390 46.329 1.00 20.00 H +ATOM 4766 HD2 LYS A 218 -30.511 -40.629 47.299 1.00 20.00 H +ATOM 4767 HD3 LYS A 218 -31.921 -41.193 46.339 1.00 20.00 H +ATOM 4768 HE2 LYS A 218 -32.109 -41.974 48.633 0.00 20.00 H +ATOM 4769 HE3 LYS A 218 -31.833 -43.366 47.531 0.00 20.00 H +ATOM 4770 HZ1 LYS A 218 -30.489 -43.068 49.723 0.00 20.00 H +ATOM 4771 HZ2 LYS A 218 -29.791 -43.698 48.388 0.00 20.00 H +ATOM 4772 HZ3 LYS A 218 -29.525 -42.137 48.789 0.00 20.00 H +ATOM 1755 N GLU A 219 -28.288 -39.774 42.167 1.00 69.10 N +ATOM 1756 CA GLU A 219 -28.431 -38.894 41.011 1.00 69.24 C +ATOM 1757 C GLU A 219 -28.237 -39.651 39.707 1.00 67.12 C +ATOM 1758 O GLU A 219 -28.841 -39.297 38.688 1.00 68.17 O +ATOM 1759 CB GLU A 219 -27.435 -37.738 41.102 1.00 71.38 C +ATOM 1760 CG GLU A 219 -27.584 -36.900 42.355 1.00 75.78 C +ATOM 1761 CD GLU A 219 -28.835 -36.047 42.342 0.00 75.12 C +ATOM 1762 OE1 GLU A 219 -29.239 -35.598 41.248 0.00 75.17 O +ATOM 1763 OE2 GLU A 219 -29.418 -35.833 43.424 0.00 75.88 O +ATOM 4773 H GLU A 219 -27.559 -39.609 42.832 1.00 20.00 H +ATOM 4774 HA GLU A 219 -29.445 -38.469 41.011 1.00 20.00 H +ATOM 4775 HB2 GLU A 219 -26.417 -38.155 41.083 1.00 20.00 H +ATOM 4776 HB3 GLU A 219 -27.581 -37.085 40.229 1.00 20.00 H +ATOM 4777 HG2 GLU A 219 -27.625 -37.572 43.225 1.00 20.00 H +ATOM 4778 HG3 GLU A 219 -26.709 -36.240 42.443 1.00 20.00 H +ATOM 1764 N TYR A 220 -27.402 -40.692 39.718 1.00 62.58 N +ATOM 1765 CA TYR A 220 -27.216 -41.501 38.522 1.00 60.62 C +ATOM 1766 C TYR A 220 -28.469 -42.288 38.151 1.00 61.03 C +ATOM 1767 O TYR A 220 -28.612 -42.685 36.990 1.00 63.48 O +ATOM 1768 CB TYR A 220 -26.042 -42.462 38.716 1.00 58.51 C +ATOM 1769 CG TYR A 220 -24.726 -41.797 39.077 1.00 60.80 C +ATOM 1770 CD1 TYR A 220 -24.279 -40.666 38.406 1.00 59.44 C +ATOM 1771 CD2 TYR A 220 -23.930 -42.309 40.092 1.00 63.15 C +ATOM 1772 CE1 TYR A 220 -23.072 -40.063 38.737 1.00 60.62 C +ATOM 1773 CE2 TYR A 220 -22.726 -41.714 40.430 1.00 67.12 C +ATOM 1774 CZ TYR A 220 -22.301 -40.592 39.751 1.00 65.29 C +ATOM 1775 OH TYR A 220 -21.101 -40.001 40.087 1.00 66.09 O +ATOM 4779 H TYR A 220 -26.901 -40.918 40.553 1.00 20.00 H +ATOM 4780 HA TYR A 220 -26.972 -40.837 37.680 1.00 20.00 H +ATOM 4781 HB2 TYR A 220 -26.303 -43.163 39.522 1.00 20.00 H +ATOM 4782 HB3 TYR A 220 -25.898 -43.019 37.779 1.00 20.00 H +ATOM 4783 HD1 TYR A 220 -24.881 -40.248 37.613 1.00 20.00 H +ATOM 4784 HD2 TYR A 220 -24.256 -43.188 40.628 1.00 20.00 H +ATOM 4785 HE1 TYR A 220 -22.739 -39.185 38.203 1.00 20.00 H +ATOM 4786 HE2 TYR A 220 -22.122 -42.128 41.223 1.00 20.00 H +ATOM 4787 HH TYR A 220 -21.196 -39.056 40.065 1.00 20.00 H +ATOM 1776 N ASN A 221 -29.377 -42.525 39.100 1.00 62.68 N +ATOM 1777 CA ASN A 221 -30.558 -43.349 38.860 1.00 66.00 C +ATOM 1778 C ASN A 221 -31.856 -42.607 39.171 1.00 68.45 C +ATOM 1779 O ASN A 221 -32.839 -43.222 39.588 1.00 69.69 O +ATOM 1780 CB ASN A 221 -30.498 -44.646 39.670 1.00 62.99 C +ATOM 1781 CG ASN A 221 -29.164 -45.358 39.549 1.00 64.78 C +ATOM 1782 OD1 ASN A 221 -28.828 -45.904 38.498 1.00 61.99 O +ATOM 1783 ND2 ASN A 221 -28.401 -45.367 40.636 1.00 64.51 N +ATOM 4788 H ASN A 221 -29.244 -42.124 40.007 1.00 20.00 H +ATOM 4789 HA ASN A 221 -30.579 -43.624 37.795 1.00 20.00 H +ATOM 4790 HB2 ASN A 221 -30.673 -44.406 40.729 1.00 20.00 H +ATOM 4791 HB3 ASN A 221 -31.289 -45.320 39.311 1.00 20.00 H +ATOM 4792 HD21 ASN A 221 -27.515 -45.830 40.621 1.00 20.00 H +ATOM 4793 HD22 ASN A 221 -28.713 -44.911 41.469 1.00 20.00 H +ATOM 1784 N TYR A 222 -31.882 -41.294 38.973 1.00 65.11 N +ATOM 1785 CA TYR A 222 -33.086 -40.502 39.202 1.00 69.38 C +ATOM 1786 C TYR A 222 -33.710 -40.156 37.853 1.00 69.49 C +ATOM 1787 O TYR A 222 -33.122 -39.406 37.067 1.00 68.03 O +ATOM 1788 CB TYR A 222 -32.783 -39.237 40.001 1.00 79.09 C +ATOM 1789 CG TYR A 222 -33.998 -38.360 40.115 1.00 86.76 C +ATOM 1790 CD1 TYR A 222 -35.048 -38.719 40.942 1.00 87.26 C +ATOM 1791 CD2 TYR A 222 -34.113 -37.195 39.371 1.00 87.23 C +ATOM 1792 CE1 TYR A 222 -36.173 -37.938 41.044 1.00 89.12 C +ATOM 1793 CE2 TYR A 222 -35.237 -36.403 39.465 1.00 87.39 C +ATOM 1794 CZ TYR A 222 -36.266 -36.779 40.304 1.00 89.70 C +ATOM 1795 OH TYR A 222 -37.397 -36.000 40.407 1.00 93.18 O +ATOM 4794 H TYR A 222 -31.052 -40.834 38.658 1.00 20.00 H +ATOM 4795 HA TYR A 222 -33.810 -41.104 39.772 1.00 20.00 H +ATOM 4796 HB2 TYR A 222 -32.450 -39.521 41.010 1.00 20.00 H +ATOM 4797 HB3 TYR A 222 -31.983 -38.677 39.495 1.00 20.00 H +ATOM 4798 HD1 TYR A 222 -34.981 -39.630 41.518 1.00 20.00 H +ATOM 4799 HD2 TYR A 222 -33.311 -36.904 38.709 1.00 20.00 H +ATOM 4800 HE1 TYR A 222 -36.980 -38.230 41.700 1.00 20.00 H +ATOM 4801 HE2 TYR A 222 -35.312 -35.494 38.886 1.00 20.00 H +ATOM 4802 HH TYR A 222 -37.148 -35.085 40.466 1.00 20.00 H +ATOM 1796 N ASP A 223 -34.911 -40.673 37.596 1.00 66.22 N +ATOM 1797 CA ASP A 223 -35.668 -41.451 38.577 1.00 67.50 C +ATOM 1798 C ASP A 223 -35.618 -42.943 38.268 1.00 69.94 C +ATOM 1799 O ASP A 223 -36.261 -43.752 38.941 1.00 71.40 O +ATOM 1800 CB ASP A 223 -37.118 -40.975 38.630 1.00 71.13 C +ATOM 1801 CG ASP A 223 -37.800 -41.024 37.276 1.00 72.56 C +ATOM 1802 OD1 ASP A 223 -37.092 -41.132 36.253 1.00 75.01 O +ATOM 1803 OD2 ASP A 223 -39.047 -40.945 37.238 1.00 74.64 O +ATOM 4803 H ASP A 223 -35.313 -40.523 36.693 1.00 20.00 H +ATOM 4804 HA ASP A 223 -35.224 -41.295 39.571 1.00 20.00 H +ATOM 4805 HB2 ASP A 223 -37.674 -41.618 39.328 1.00 20.00 H +ATOM 4806 HB3 ASP A 223 -37.135 -39.938 38.995 1.00 20.00 H +ATOM 1804 N LYS A 224 -34.852 -43.294 37.239 1.00 69.93 N +ATOM 1805 CA LYS A 224 -34.632 -44.686 36.876 1.00 67.71 C +ATOM 1806 C LYS A 224 -33.446 -44.752 35.925 1.00 65.22 C +ATOM 1807 O LYS A 224 -33.059 -43.753 35.313 1.00 67.68 O +ATOM 1808 CB LYS A 224 -35.879 -45.312 36.236 1.00 67.18 C +ATOM 1809 CG LYS A 224 -36.200 -44.782 34.847 1.00 69.45 C +ATOM 1810 CD LYS A 224 -37.503 -45.361 34.306 1.00 71.01 C +ATOM 1811 CE LYS A 224 -37.883 -44.727 32.970 1.00 67.53 C +ATOM 1812 NZ LYS A 224 -38.221 -43.279 33.092 1.00 71.05 N +ATOM 4807 H LYS A 224 -34.413 -42.578 36.697 1.00 20.00 H +ATOM 4808 HA LYS A 224 -34.384 -45.262 37.780 1.00 20.00 H +ATOM 4809 HB2 LYS A 224 -35.721 -46.398 36.163 1.00 20.00 H +ATOM 4810 HB3 LYS A 224 -36.740 -45.110 36.890 1.00 20.00 H +ATOM 4811 HG2 LYS A 224 -36.291 -43.687 34.896 1.00 20.00 H +ATOM 4812 HG3 LYS A 224 -35.380 -45.052 34.165 1.00 20.00 H +ATOM 4813 HD2 LYS A 224 -37.382 -46.445 34.166 1.00 20.00 H +ATOM 4814 HD3 LYS A 224 -38.307 -45.173 35.033 1.00 20.00 H +ATOM 4815 HE2 LYS A 224 -37.035 -44.833 32.277 1.00 20.00 H +ATOM 4816 HE3 LYS A 224 -38.756 -45.259 32.564 1.00 20.00 H +ATOM 4817 HZ1 LYS A 224 -38.891 -43.032 32.392 1.00 20.00 H +ATOM 4818 HZ2 LYS A 224 -38.605 -43.102 33.998 1.00 20.00 H +ATOM 4819 HZ3 LYS A 224 -37.393 -42.732 32.968 1.00 20.00 H +ATOM 1813 N SER A 225 -32.861 -45.941 35.828 1.00 61.47 N +ATOM 1814 CA SER A 225 -31.796 -46.232 34.877 1.00 59.96 C +ATOM 1815 C SER A 225 -32.203 -47.470 34.094 1.00 59.96 C +ATOM 1816 O SER A 225 -32.444 -48.525 34.688 1.00 61.03 O +ATOM 1817 CB SER A 225 -30.458 -46.454 35.588 1.00 58.41 C +ATOM 1818 OG SER A 225 -29.871 -45.227 35.983 1.00 62.56 O +ATOM 4820 H SER A 225 -33.167 -46.672 36.438 1.00 20.00 H +ATOM 4821 HA SER A 225 -31.686 -45.391 34.177 1.00 20.00 H +ATOM 4822 HB2 SER A 225 -30.626 -47.074 36.481 1.00 20.00 H +ATOM 4823 HB3 SER A 225 -29.772 -46.975 34.904 1.00 20.00 H +ATOM 4824 HG SER A 225 -29.350 -45.362 36.766 1.00 20.00 H +ATOM 1819 N ILE A 226 -32.294 -47.342 32.769 1.00 58.11 N +ATOM 1820 CA ILE A 226 -32.775 -48.429 31.929 1.00 57.20 C +ATOM 1821 C ILE A 226 -31.815 -48.656 30.769 1.00 55.23 C +ATOM 1822 O ILE A 226 -30.983 -47.808 30.433 1.00 54.25 O +ATOM 1823 CB ILE A 226 -34.202 -48.171 31.392 1.00 58.15 C +ATOM 1824 CG1 ILE A 226 -34.175 -47.073 30.330 1.00 57.24 C +ATOM 1825 CG2 ILE A 226 -35.151 -47.805 32.526 1.00 55.51 C +ATOM 1826 CD1 ILE A 226 -35.464 -46.955 29.542 1.00 59.42 C +ATOM 4825 H ILE A 226 -32.025 -46.478 32.343 1.00 20.00 H +ATOM 4826 HA ILE A 226 -32.806 -49.351 32.528 1.00 20.00 H +ATOM 4827 HB ILE A 226 -34.563 -49.098 30.923 1.00 20.00 H +ATOM 4828 HG12 ILE A 226 -33.984 -46.112 30.829 1.00 20.00 H +ATOM 4829 HG13 ILE A 226 -33.357 -47.290 29.627 1.00 20.00 H +ATOM 4830 HG21 ILE A 226 -36.157 -47.627 32.119 1.00 20.00 H +ATOM 4831 HG22 ILE A 226 -35.190 -48.630 33.252 1.00 20.00 H +ATOM 4832 HG23 ILE A 226 -34.791 -46.894 33.026 1.00 20.00 H +ATOM 4833 HD11 ILE A 226 -35.369 -46.148 28.801 1.00 20.00 H +ATOM 4834 HD12 ILE A 226 -35.666 -47.905 29.026 1.00 20.00 H +ATOM 4835 HD13 ILE A 226 -36.293 -46.727 30.228 1.00 20.00 H +ATOM 1827 N VAL A 227 -31.954 -49.830 30.160 1.00 55.07 N +ATOM 1828 CA VAL A 227 -31.153 -50.265 29.022 1.00 53.20 C +ATOM 1829 C VAL A 227 -32.090 -50.352 27.824 1.00 52.83 C +ATOM 1830 O VAL A 227 -32.998 -51.191 27.800 1.00 51.59 O +ATOM 1831 CB VAL A 227 -30.474 -51.613 29.297 1.00 54.27 C +ATOM 1832 CG1 VAL A 227 -29.689 -52.076 28.084 1.00 48.74 C +ATOM 1833 CG2 VAL A 227 -29.585 -51.511 30.532 1.00 48.75 C +ATOM 4836 H VAL A 227 -32.654 -50.456 30.505 1.00 20.00 H +ATOM 4837 HA VAL A 227 -30.375 -49.517 28.809 1.00 20.00 H +ATOM 4838 HB VAL A 227 -31.260 -52.355 29.502 1.00 20.00 H +ATOM 4839 HG11 VAL A 227 -29.211 -53.042 28.303 1.00 20.00 H +ATOM 4840 HG12 VAL A 227 -30.370 -52.189 27.228 1.00 20.00 H +ATOM 4841 HG13 VAL A 227 -28.916 -51.332 27.842 1.00 20.00 H +ATOM 4842 HG21 VAL A 227 -29.104 -52.482 30.719 1.00 20.00 H +ATOM 4843 HG22 VAL A 227 -28.813 -50.745 30.366 1.00 20.00 H +ATOM 4844 HG23 VAL A 227 -30.197 -51.231 31.402 1.00 20.00 H +ATOM 1834 N ASP A 228 -31.876 -49.499 26.824 1.00 52.45 N +ATOM 1835 CA ASP A 228 -32.873 -49.258 25.780 1.00 54.40 C +ATOM 1836 C ASP A 228 -32.218 -49.281 24.401 1.00 53.01 C +ATOM 1837 O ASP A 228 -31.535 -48.328 24.017 1.00 54.10 O +ATOM 1838 CB ASP A 228 -33.578 -47.929 26.030 1.00 55.30 C +ATOM 1839 CG ASP A 228 -34.644 -47.623 24.995 1.00 57.42 C +ATOM 1840 OD1 ASP A 228 -35.096 -46.459 24.936 1.00 60.04 O +ATOM 1841 OD2 ASP A 228 -35.026 -48.541 24.240 1.00 61.80 O +ATOM 4845 H ASP A 228 -31.006 -49.007 26.785 1.00 20.00 H +ATOM 4846 HA ASP A 228 -33.627 -50.058 25.815 1.00 20.00 H +ATOM 4847 HB2 ASP A 228 -34.052 -47.964 27.022 1.00 20.00 H +ATOM 4848 HB3 ASP A 228 -32.828 -47.125 26.010 1.00 20.00 H +ATOM 1842 N SER A 229 -32.464 -50.352 23.641 1.00 50.62 N +ATOM 1843 CA SER A 229 -31.954 -50.429 22.278 1.00 49.51 C +ATOM 1844 C SER A 229 -32.717 -49.537 21.308 1.00 51.13 C +ATOM 1845 O SER A 229 -32.288 -49.396 20.158 1.00 51.61 O +ATOM 1846 CB SER A 229 -31.995 -51.871 21.772 1.00 52.28 C +ATOM 1847 OG SER A 229 -33.329 -52.298 21.564 1.00 47.45 O +ATOM 4849 H SER A 229 -33.004 -51.108 24.011 1.00 20.00 H +ATOM 4850 HA SER A 229 -30.903 -50.104 22.278 1.00 20.00 H +ATOM 4851 HB2 SER A 229 -31.445 -51.935 20.822 1.00 20.00 H +ATOM 4852 HB3 SER A 229 -31.519 -52.527 22.516 1.00 20.00 H +ATOM 4853 HG SER A 229 -33.597 -52.081 20.679 1.00 20.00 H +ATOM 1848 N GLY A 230 -33.833 -48.950 21.727 1.00 52.64 N +ATOM 1849 CA GLY A 230 -34.587 -48.022 20.912 1.00 53.64 C +ATOM 1850 C GLY A 230 -34.179 -46.575 21.065 1.00 58.14 C +ATOM 1851 O GLY A 230 -34.915 -45.680 20.635 1.00 54.55 O +ATOM 4854 H GLY A 230 -34.167 -49.159 22.646 1.00 20.00 H +ATOM 4855 HA2 GLY A 230 -34.455 -48.306 19.858 1.00 20.00 H +ATOM 4856 HA3 GLY A 230 -35.649 -48.110 21.185 1.00 20.00 H +ATOM 1852 N THR A 231 -33.029 -46.317 21.683 1.00 52.19 N +ATOM 1853 CA THR A 231 -32.495 -44.974 21.847 1.00 53.63 C +ATOM 1854 C THR A 231 -31.061 -44.973 21.354 1.00 52.92 C +ATOM 1855 O THR A 231 -30.304 -45.903 21.645 1.00 53.65 O +ATOM 1856 CB THR A 231 -32.551 -44.523 23.311 1.00 53.49 C +ATOM 1857 OG1 THR A 231 -33.917 -44.414 23.728 1.00 54.98 O +ATOM 1858 CG2 THR A 231 -31.863 -43.172 23.486 1.00 54.91 C +ATOM 4857 H THR A 231 -32.506 -47.085 22.053 1.00 20.00 H +ATOM 4858 HA THR A 231 -33.079 -44.267 21.240 1.00 20.00 H +ATOM 4859 HB THR A 231 -32.028 -45.268 23.928 1.00 20.00 H +ATOM 4860 HG1 THR A 231 -34.273 -45.282 23.879 1.00 20.00 H +ATOM 4861 HG21 THR A 231 -31.915 -42.868 24.542 1.00 20.00 H +ATOM 4862 HG22 THR A 231 -30.810 -43.255 23.179 1.00 20.00 H +ATOM 4863 HG23 THR A 231 -32.368 -42.420 22.863 1.00 20.00 H +ATOM 1859 N THR A 232 -30.694 -43.944 20.596 1.00 53.01 N +ATOM 1860 CA THR A 232 -29.318 -43.848 20.128 1.00 59.39 C +ATOM 1861 C THR A 232 -28.376 -43.490 21.269 1.00 59.85 C +ATOM 1862 O THR A 232 -27.389 -44.191 21.518 1.00 60.35 O +ATOM 1863 CB THR A 232 -29.210 -42.812 19.013 1.00 57.34 C +ATOM 1864 OG1 THR A 232 -29.927 -43.267 17.860 1.00 58.20 O +ATOM 1865 CG2 THR A 232 -27.754 -42.598 18.646 1.00 51.87 C +ATOM 4864 H THR A 232 -31.359 -43.240 20.348 1.00 20.00 H +ATOM 4865 HA THR A 232 -29.009 -44.822 19.721 1.00 20.00 H +ATOM 4866 HB THR A 232 -29.632 -41.861 19.370 1.00 20.00 H +ATOM 4867 HG1 THR A 232 -29.324 -43.375 17.134 1.00 20.00 H +ATOM 4868 HG21 THR A 232 -27.684 -41.850 17.842 1.00 20.00 H +ATOM 4869 HG22 THR A 232 -27.202 -42.241 19.528 1.00 20.00 H +ATOM 4870 HG23 THR A 232 -27.319 -43.548 18.302 1.00 20.00 H +ATOM 1866 N ASN A 233 -28.690 -42.424 21.994 1.00 57.95 N +ATOM 1867 CA ASN A 233 -27.738 -41.752 22.862 1.00 54.80 C +ATOM 1868 C ASN A 233 -27.616 -42.419 24.223 1.00 55.41 C +ATOM 1869 O ASN A 233 -28.499 -43.150 24.677 1.00 57.83 O +ATOM 1870 CB ASN A 233 -28.147 -40.295 23.077 1.00 57.96 C +ATOM 1871 CG ASN A 233 -27.966 -39.449 21.839 1.00 59.34 C +ATOM 1872 OD1 ASN A 233 -27.559 -39.939 20.788 1.00 59.14 O +ATOM 1873 ND2 ASN A 233 -28.274 -38.162 21.958 1.00 59.90 N +ATOM 4871 H ASN A 233 -29.623 -42.067 21.941 1.00 20.00 H +ATOM 4872 HA ASN A 233 -26.747 -41.762 22.385 1.00 20.00 H +ATOM 4873 HB2 ASN A 233 -29.207 -40.267 23.370 1.00 20.00 H +ATOM 4874 HB3 ASN A 233 -27.531 -39.872 23.885 1.00 20.00 H +ATOM 4875 HD21 ASN A 233 -28.178 -37.550 21.173 1.00 20.00 H +ATOM 4876 HD22 ASN A 233 -28.602 -37.805 22.833 1.00 20.00 H +ATOM 1874 N LEU A 234 -26.486 -42.145 24.872 1.00 56.03 N +ATOM 1875 CA LEU A 234 -26.392 -42.226 26.321 1.00 57.02 C +ATOM 1876 C LEU A 234 -27.049 -40.970 26.880 1.00 57.78 C +ATOM 1877 O LEU A 234 -26.539 -39.859 26.695 1.00 60.67 O +ATOM 1878 CB LEU A 234 -24.936 -42.340 26.766 1.00 55.53 C +ATOM 1879 CG LEU A 234 -24.706 -42.306 28.278 1.00 56.49 C +ATOM 1880 CD1 LEU A 234 -25.477 -43.426 28.954 1.00 55.61 C +ATOM 1881 CD2 LEU A 234 -23.220 -42.385 28.622 1.00 56.43 C +ATOM 4877 H LEU A 234 -25.678 -41.876 24.348 1.00 20.00 H +ATOM 4878 HA LEU A 234 -26.944 -43.107 26.682 1.00 20.00 H +ATOM 4879 HB2 LEU A 234 -24.538 -43.292 26.384 1.00 20.00 H +ATOM 4880 HB3 LEU A 234 -24.378 -41.504 26.319 1.00 20.00 H +ATOM 4881 HG LEU A 234 -25.092 -41.348 28.658 1.00 20.00 H +ATOM 4882 HD11 LEU A 234 -25.302 -43.389 30.039 1.00 20.00 H +ATOM 4883 HD12 LEU A 234 -26.552 -43.306 28.751 1.00 20.00 H +ATOM 4884 HD13 LEU A 234 -25.136 -44.395 28.561 1.00 20.00 H +ATOM 4885 HD21 LEU A 234 -23.094 -42.358 29.714 1.00 20.00 H +ATOM 4886 HD22 LEU A 234 -22.802 -43.323 28.228 1.00 20.00 H +ATOM 4887 HD23 LEU A 234 -22.694 -41.531 28.171 1.00 20.00 H +ATOM 1882 N ARG A 235 -28.194 -41.136 27.533 1.00 58.42 N +ATOM 1883 CA ARG A 235 -28.951 -40.026 28.093 1.00 59.35 C +ATOM 1884 C ARG A 235 -28.810 -40.034 29.608 1.00 60.36 C +ATOM 1885 O ARG A 235 -28.955 -41.078 30.251 1.00 59.15 O +ATOM 1886 CB ARG A 235 -30.427 -40.106 27.680 1.00 61.35 C +ATOM 1887 CG ARG A 235 -30.610 -40.196 26.167 1.00 61.05 C +ATOM 1888 CD ARG A 235 -32.070 -40.097 25.708 1.00 64.39 C +ATOM 1889 NE ARG A 235 -32.647 -38.768 25.901 1.00 63.42 N +ATOM 1890 CZ ARG A 235 -33.757 -38.532 26.594 1.00 71.81 C +ATOM 1891 NH1 ARG A 235 -34.419 -39.538 27.150 1.00 71.69 N +ATOM 1892 NH2 ARG A 235 -34.211 -37.292 26.723 1.00 74.36 N +ATOM 4888 H ARG A 235 -28.551 -42.063 27.645 1.00 20.00 H +ATOM 4889 HA ARG A 235 -28.539 -39.079 27.712 1.00 20.00 H +ATOM 4890 HB2 ARG A 235 -30.874 -40.998 28.142 1.00 20.00 H +ATOM 4891 HB3 ARG A 235 -30.944 -39.206 28.044 1.00 20.00 H +ATOM 4892 HG2 ARG A 235 -30.045 -39.376 25.701 1.00 20.00 H +ATOM 4893 HG3 ARG A 235 -30.205 -41.160 25.826 1.00 20.00 H +ATOM 4894 HD2 ARG A 235 -32.117 -40.346 24.638 1.00 20.00 H +ATOM 4895 HD3 ARG A 235 -32.666 -40.823 26.280 1.00 20.00 H +ATOM 4896 HE ARG A 235 -32.178 -37.988 25.486 1.00 20.00 H +ATOM 4897 HH11 ARG A 235 -35.258 -39.361 27.665 1.00 20.00 H +ATOM 4898 HH12 ARG A 235 -34.079 -40.474 27.055 1.00 20.00 H +ATOM 4899 HH21 ARG A 235 -35.050 -37.118 27.238 1.00 20.00 H +ATOM 4900 HH22 ARG A 235 -33.714 -36.532 26.305 1.00 20.00 H +ATOM 1893 N LEU A 236 -28.520 -38.861 30.169 1.00 61.20 N +ATOM 1894 CA LEU A 236 -28.187 -38.716 31.574 1.00 61.69 C +ATOM 1895 C LEU A 236 -29.051 -37.641 32.221 1.00 62.21 C +ATOM 1896 O LEU A 236 -29.412 -36.652 31.569 1.00 63.72 O +ATOM 1897 CB LEU A 236 -26.705 -38.347 31.747 1.00 60.80 C +ATOM 1898 CG LEU A 236 -25.689 -39.305 31.135 1.00 55.73 C +ATOM 1899 CD1 LEU A 236 -24.314 -38.660 31.109 1.00 62.54 C +ATOM 1900 CD2 LEU A 236 -25.662 -40.596 31.929 1.00 53.89 C +ATOM 4901 H LEU A 236 -28.532 -38.042 29.595 1.00 20.00 H +ATOM 4902 HA LEU A 236 -28.369 -39.668 32.093 1.00 20.00 H +ATOM 4903 HB2 LEU A 236 -26.551 -37.359 31.288 1.00 20.00 H +ATOM 4904 HB3 LEU A 236 -26.500 -38.287 32.826 1.00 20.00 H +ATOM 4905 HG LEU A 236 -25.994 -39.530 30.102 1.00 20.00 H +ATOM 4906 HD11 LEU A 236 -23.589 -39.359 30.666 1.00 20.00 H +ATOM 4907 HD12 LEU A 236 -24.352 -37.740 30.507 1.00 20.00 H +ATOM 4908 HD13 LEU A 236 -24.005 -38.414 32.136 1.00 20.00 H +ATOM 4909 HD21 LEU A 236 -24.928 -41.285 31.485 1.00 20.00 H +ATOM 4910 HD22 LEU A 236 -25.379 -40.380 32.970 1.00 20.00 H +ATOM 4911 HD23 LEU A 236 -26.659 -41.060 31.909 1.00 20.00 H +ATOM 1901 N PRO A 237 -29.397 -37.811 33.496 1.00 62.90 N +ATOM 1902 CA PRO A 237 -30.120 -36.754 34.212 1.00 63.87 C +ATOM 1903 C PRO A 237 -29.375 -35.427 34.155 1.00 66.85 C +ATOM 1904 O PRO A 237 -28.158 -35.382 33.961 1.00 64.15 O +ATOM 1905 CB PRO A 237 -30.206 -37.295 35.641 1.00 62.96 C +ATOM 1906 CG PRO A 237 -30.195 -38.775 35.467 1.00 66.22 C +ATOM 1907 CD PRO A 237 -29.301 -39.050 34.287 1.00 64.46 C +ATOM 4912 HA PRO A 237 -31.133 -36.631 33.800 1.00 20.00 H +ATOM 4913 HB2 PRO A 237 -29.342 -36.965 36.237 1.00 20.00 H +ATOM 4914 HB3 PRO A 237 -31.135 -36.965 36.129 1.00 20.00 H +ATOM 4915 HG2 PRO A 237 -29.797 -39.263 36.369 1.00 20.00 H +ATOM 4916 HG3 PRO A 237 -31.212 -39.144 35.269 1.00 20.00 H +ATOM 4917 HD2 PRO A 237 -29.663 -39.915 33.711 1.00 20.00 H +ATOM 4918 HD3 PRO A 237 -28.266 -39.232 34.611 1.00 20.00 H +ATOM 1908 N LYS A 238 -30.132 -34.342 34.337 1.00 69.04 N +ATOM 1909 CA LYS A 238 -29.609 -32.998 34.108 1.00 74.70 C +ATOM 1910 C LYS A 238 -28.331 -32.740 34.899 1.00 73.02 C +ATOM 1911 O LYS A 238 -27.332 -32.262 34.349 1.00 72.83 O +ATOM 1912 CB LYS A 238 -30.685 -31.970 34.456 1.00 79.89 C +ATOM 1913 CG LYS A 238 -30.276 -30.522 34.248 0.00 80.08 C +ATOM 1914 CD LYS A 238 -31.456 -29.594 34.486 0.00 82.10 C +ATOM 1915 CE LYS A 238 -31.067 -28.138 34.308 0.00 83.71 C +ATOM 1916 NZ LYS A 238 -30.050 -27.706 35.305 0.00 84.28 N +ATOM 4919 H LYS A 238 -31.079 -34.452 34.637 1.00 20.00 H +ATOM 4920 HA LYS A 238 -29.372 -32.889 33.039 1.00 20.00 H +ATOM 4921 HB2 LYS A 238 -31.565 -32.170 33.827 1.00 20.00 H +ATOM 4922 HB3 LYS A 238 -30.953 -32.101 35.515 1.00 20.00 H +ATOM 4923 HG2 LYS A 238 -29.469 -30.269 34.952 0.00 20.00 H +ATOM 4924 HG3 LYS A 238 -29.916 -30.392 33.217 0.00 20.00 H +ATOM 4925 HD2 LYS A 238 -32.254 -29.840 33.770 0.00 20.00 H +ATOM 4926 HD3 LYS A 238 -31.825 -29.742 35.512 0.00 20.00 H +ATOM 4927 HE2 LYS A 238 -30.654 -28.002 33.298 0.00 20.00 H +ATOM 4928 HE3 LYS A 238 -31.965 -27.514 34.424 0.00 20.00 H +ATOM 4929 HZ1 LYS A 238 -30.166 -26.732 35.500 0.00 20.00 H +ATOM 4930 HZ2 LYS A 238 -30.167 -28.230 36.148 0.00 20.00 H +ATOM 4931 HZ3 LYS A 238 -29.134 -27.865 34.937 0.00 20.00 H +ATOM 1917 N LYS A 239 -28.339 -33.063 36.191 1.00 79.32 N +ATOM 1918 CA LYS A 239 -27.165 -32.790 37.016 1.00 75.38 C +ATOM 1919 C LYS A 239 -25.998 -33.698 36.647 1.00 76.65 C +ATOM 1920 O LYS A 239 -24.833 -33.288 36.727 1.00 79.03 O +ATOM 1921 CB LYS A 239 -27.519 -32.937 38.495 1.00 78.88 C +ATOM 1922 CG LYS A 239 -28.575 -31.956 38.980 0.00 82.02 C +ATOM 1923 CD LYS A 239 -28.015 -30.547 39.126 0.00 84.82 C +ATOM 1924 CE LYS A 239 -29.039 -29.611 39.752 0.00 86.75 C +ATOM 1925 NZ LYS A 239 -28.512 -28.229 39.922 0.00 88.02 N +ATOM 4932 H LYS A 239 -29.147 -33.492 36.595 1.00 20.00 H +ATOM 4933 HA LYS A 239 -26.850 -31.750 36.847 1.00 20.00 H +ATOM 4934 HB2 LYS A 239 -27.893 -33.958 38.661 1.00 20.00 H +ATOM 4935 HB3 LYS A 239 -26.605 -32.781 39.086 1.00 20.00 H +ATOM 4936 HG2 LYS A 239 -29.402 -31.937 38.255 0.00 20.00 H +ATOM 4937 HG3 LYS A 239 -28.951 -32.292 39.957 0.00 20.00 H +ATOM 4938 HD2 LYS A 239 -27.121 -30.581 39.766 0.00 20.00 H +ATOM 4939 HD3 LYS A 239 -27.740 -30.165 38.132 0.00 20.00 H +ATOM 4940 HE2 LYS A 239 -29.927 -29.574 39.104 0.00 20.00 H +ATOM 4941 HE3 LYS A 239 -29.322 -30.006 40.739 0.00 20.00 H +ATOM 4942 HZ1 LYS A 239 -29.265 -27.574 39.856 0.00 20.00 H +ATOM 4943 HZ2 LYS A 239 -28.076 -28.146 40.818 0.00 20.00 H +ATOM 4944 HZ3 LYS A 239 -27.840 -28.038 39.206 0.00 20.00 H +ATOM 1926 N VAL A 240 -26.286 -34.932 36.237 1.00 73.94 N +ATOM 1927 CA VAL A 240 -25.219 -35.845 35.841 1.00 73.25 C +ATOM 1928 C VAL A 240 -24.643 -35.431 34.496 1.00 71.07 C +ATOM 1929 O VAL A 240 -23.421 -35.411 34.305 1.00 67.38 O +ATOM 1930 CB VAL A 240 -25.732 -37.295 35.815 1.00 70.04 C +ATOM 1931 CG1 VAL A 240 -24.619 -38.249 35.414 1.00 66.87 C +ATOM 1932 CG2 VAL A 240 -26.300 -37.670 37.170 1.00 67.76 C +ATOM 4945 H VAL A 240 -27.239 -35.234 36.200 1.00 20.00 H +ATOM 4946 HA VAL A 240 -24.412 -35.789 36.586 1.00 20.00 H +ATOM 4947 HB VAL A 240 -26.536 -37.363 35.068 1.00 20.00 H +ATOM 4948 HG11 VAL A 240 -25.005 -39.279 35.401 1.00 20.00 H +ATOM 4949 HG12 VAL A 240 -24.251 -37.983 34.412 1.00 20.00 H +ATOM 4950 HG13 VAL A 240 -23.795 -38.175 36.139 1.00 20.00 H +ATOM 4951 HG21 VAL A 240 -26.664 -38.708 37.141 1.00 20.00 H +ATOM 4952 HG22 VAL A 240 -25.515 -37.578 37.935 1.00 20.00 H +ATOM 4953 HG23 VAL A 240 -27.133 -36.996 37.417 1.00 20.00 H +ATOM 1933 N PHE A 241 -25.515 -35.088 33.547 1.00 67.68 N +ATOM 1934 CA PHE A 241 -25.069 -34.673 32.222 1.00 67.31 C +ATOM 1935 C PHE A 241 -24.134 -33.470 32.299 1.00 70.03 C +ATOM 1936 O PHE A 241 -23.094 -33.430 31.632 1.00 77.54 O +ATOM 1937 CB PHE A 241 -26.286 -34.362 31.348 1.00 68.56 C +ATOM 1938 CG PHE A 241 -25.948 -33.663 30.066 1.00 69.41 C +ATOM 1939 CD1 PHE A 241 -25.440 -34.370 28.989 1.00 69.46 C +ATOM 1940 CD2 PHE A 241 -26.146 -32.298 29.931 1.00 73.22 C +ATOM 1941 CE1 PHE A 241 -25.130 -33.728 27.806 1.00 69.84 C +ATOM 1942 CE2 PHE A 241 -25.836 -31.653 28.752 1.00 74.86 C +ATOM 1943 CZ PHE A 241 -25.327 -32.369 27.688 1.00 72.75 C +ATOM 4954 H PHE A 241 -26.494 -35.116 33.748 1.00 20.00 H +ATOM 4955 HA PHE A 241 -24.519 -35.503 31.755 1.00 20.00 H +ATOM 4956 HB2 PHE A 241 -26.789 -35.309 31.104 1.00 20.00 H +ATOM 4957 HB3 PHE A 241 -26.971 -33.721 31.923 1.00 20.00 H +ATOM 4958 HD1 PHE A 241 -25.285 -35.435 29.075 1.00 20.00 H +ATOM 4959 HD2 PHE A 241 -26.548 -31.733 30.759 1.00 20.00 H +ATOM 4960 HE1 PHE A 241 -24.733 -34.291 26.974 1.00 20.00 H +ATOM 4961 HE2 PHE A 241 -25.992 -30.588 28.662 1.00 20.00 H +ATOM 4962 HZ PHE A 241 -25.083 -31.865 26.764 1.00 20.00 H +ATOM 1944 N GLU A 242 -24.498 -32.472 33.106 1.00 69.38 N +ATOM 1945 CA GLU A 242 -23.672 -31.274 33.218 1.00 68.39 C +ATOM 1946 C GLU A 242 -22.296 -31.596 33.787 1.00 66.86 C +ATOM 1947 O GLU A 242 -21.280 -31.106 33.283 1.00 66.68 O +ATOM 1948 CB GLU A 242 -24.382 -30.225 34.071 1.00 70.60 C +ATOM 1949 CG GLU A 242 -25.584 -29.587 33.386 1.00 71.83 C +ATOM 1950 CD GLU A 242 -26.346 -28.663 34.308 0.00 76.60 C +ATOM 1951 OE1 GLU A 242 -25.716 -28.083 35.216 0.00 79.16 O +ATOM 1952 OE2 GLU A 242 -27.575 -28.525 34.128 0.00 78.74 O +ATOM 4963 H GLU A 242 -25.342 -32.545 33.637 1.00 20.00 H +ATOM 4964 HA GLU A 242 -23.530 -30.850 32.213 1.00 20.00 H +ATOM 4965 HB2 GLU A 242 -24.726 -30.707 34.998 1.00 20.00 H +ATOM 4966 HB3 GLU A 242 -23.661 -29.431 34.316 1.00 20.00 H +ATOM 4967 HG2 GLU A 242 -25.232 -29.010 32.519 1.00 20.00 H +ATOM 4968 HG3 GLU A 242 -26.261 -30.384 33.045 1.00 20.00 H +ATOM 1953 N ALA A 243 -22.240 -32.425 34.830 1.00 65.69 N +ATOM 1954 CA ALA A 243 -20.949 -32.826 35.383 1.00 63.04 C +ATOM 1955 C ALA A 243 -20.136 -33.622 34.369 1.00 63.92 C +ATOM 1956 O ALA A 243 -18.920 -33.440 34.252 1.00 62.90 O +ATOM 1957 CB ALA A 243 -21.152 -33.632 36.665 1.00 60.36 C +ATOM 4969 H ALA A 243 -23.085 -32.773 35.235 1.00 20.00 H +ATOM 4970 HA ALA A 243 -20.378 -31.921 35.640 1.00 20.00 H +ATOM 4971 HB1 ALA A 243 -20.174 -33.928 37.071 1.00 20.00 H +ATOM 4972 HB2 ALA A 243 -21.685 -33.016 37.404 1.00 20.00 H +ATOM 4973 HB3 ALA A 243 -21.744 -34.532 36.442 1.00 20.00 H +ATOM 1958 N ALA A 244 -20.794 -34.510 33.622 1.00 66.06 N +ATOM 1959 CA ALA A 244 -20.072 -35.349 32.670 1.00 65.09 C +ATOM 1960 C ALA A 244 -19.475 -34.517 31.542 1.00 66.79 C +ATOM 1961 O ALA A 244 -18.333 -34.739 31.126 1.00 68.59 O +ATOM 1962 CB ALA A 244 -20.997 -36.432 32.112 1.00 66.59 C +ATOM 4974 H ALA A 244 -21.785 -34.601 33.714 1.00 20.00 H +ATOM 4975 HA ALA A 244 -19.246 -35.849 33.196 1.00 20.00 H +ATOM 4976 HB1 ALA A 244 -20.442 -37.056 31.397 1.00 20.00 H +ATOM 4977 HB2 ALA A 244 -21.366 -37.059 32.937 1.00 20.00 H +ATOM 4978 HB3 ALA A 244 -21.849 -35.959 31.601 1.00 20.00 H +ATOM 1963 N VAL A 245 -20.233 -33.543 31.044 1.00 68.40 N +ATOM 1964 CA VAL A 245 -19.765 -32.743 29.915 1.00 70.73 C +ATOM 1965 C VAL A 245 -18.571 -31.888 30.319 1.00 71.11 C +ATOM 1966 O VAL A 245 -17.624 -31.712 29.543 1.00 72.13 O +ATOM 1967 CB VAL A 245 -20.919 -31.892 29.353 1.00 74.12 C +ATOM 1968 CG1 VAL A 245 -20.390 -30.806 28.436 1.00 76.85 C +ATOM 1969 CG2 VAL A 245 -21.894 -32.782 28.611 1.00 69.76 C +ATOM 4979 H VAL A 245 -21.130 -33.357 31.446 1.00 20.00 H +ATOM 4980 HA VAL A 245 -19.435 -33.424 29.117 1.00 20.00 H +ATOM 4981 HB VAL A 245 -21.444 -31.418 30.196 1.00 20.00 H +ATOM 4982 HG11 VAL A 245 -21.230 -30.212 28.047 1.00 20.00 H +ATOM 4983 HG12 VAL A 245 -19.708 -30.152 28.998 1.00 20.00 H +ATOM 4984 HG13 VAL A 245 -19.848 -31.267 27.597 1.00 20.00 H +ATOM 4985 HG21 VAL A 245 -22.717 -32.172 28.211 1.00 20.00 H +ATOM 4986 HG22 VAL A 245 -21.374 -33.285 27.782 1.00 20.00 H +ATOM 4987 HG23 VAL A 245 -22.299 -33.537 29.301 1.00 20.00 H +ATOM 1970 N LYS A 246 -18.594 -31.344 31.535 1.00 71.20 N +ATOM 1971 CA LYS A 246 -17.464 -30.555 32.012 1.00 71.27 C +ATOM 1972 C LYS A 246 -16.198 -31.402 32.088 1.00 70.24 C +ATOM 1973 O LYS A 246 -15.107 -30.945 31.727 1.00 66.58 O +ATOM 1974 CB LYS A 246 -17.798 -29.942 33.374 1.00 73.50 C +ATOM 1975 CG LYS A 246 -16.699 -29.089 33.978 1.00 76.76 C +ATOM 1976 CD LYS A 246 -17.196 -28.388 35.233 1.00 80.37 C +ATOM 1977 CE LYS A 246 -16.048 -27.804 36.040 1.00 80.73 C +ATOM 1978 NZ LYS A 246 -16.526 -27.093 37.259 1.00 83.81 N +ATOM 4988 H LYS A 246 -19.391 -31.478 32.124 1.00 20.00 H +ATOM 4989 HA LYS A 246 -17.281 -29.732 31.305 1.00 20.00 H +ATOM 4990 HB2 LYS A 246 -18.692 -29.313 33.255 1.00 20.00 H +ATOM 4991 HB3 LYS A 246 -18.017 -30.762 34.073 1.00 20.00 H +ATOM 4992 HG2 LYS A 246 -15.844 -29.731 34.237 1.00 20.00 H +ATOM 4993 HG3 LYS A 246 -16.382 -28.334 33.243 1.00 20.00 H +ATOM 4994 HD2 LYS A 246 -17.877 -27.575 34.942 1.00 20.00 H +ATOM 4995 HD3 LYS A 246 -17.737 -29.114 35.857 1.00 20.00 H +ATOM 4996 HE2 LYS A 246 -15.377 -28.621 36.346 1.00 20.00 H +ATOM 4997 HE3 LYS A 246 -15.496 -27.093 35.408 1.00 20.00 H +ATOM 4998 HZ1 LYS A 246 -15.742 -26.725 37.760 1.00 20.00 H +ATOM 4999 HZ2 LYS A 246 -17.132 -26.344 36.992 1.00 20.00 H +ATOM 5000 HZ3 LYS A 246 -17.025 -27.733 37.844 1.00 20.00 H +ATOM 1979 N SER A 247 -16.331 -32.651 32.540 1.00 70.82 N +ATOM 1980 CA SER A 247 -15.168 -33.526 32.657 1.00 66.83 C +ATOM 1981 C SER A 247 -14.656 -33.961 31.292 1.00 67.47 C +ATOM 1982 O SER A 247 -13.441 -34.066 31.084 1.00 68.95 O +ATOM 1983 CB SER A 247 -15.510 -34.744 33.513 1.00 66.28 C +ATOM 1984 OG SER A 247 -14.356 -35.529 33.755 1.00 68.02 O +ATOM 5001 H SER A 247 -17.235 -32.990 32.801 1.00 20.00 H +ATOM 5002 HA SER A 247 -14.361 -32.975 33.162 1.00 20.00 H +ATOM 5003 HB2 SER A 247 -15.923 -34.405 34.474 1.00 20.00 H +ATOM 5004 HB3 SER A 247 -16.258 -35.355 32.987 1.00 20.00 H +ATOM 5005 HG SER A 247 -13.715 -35.370 33.072 1.00 20.00 H +ATOM 1985 N ILE A 248 -15.565 -34.224 30.351 1.00 65.36 N +ATOM 1986 CA ILE A 248 -15.152 -34.606 29.002 1.00 63.55 C +ATOM 1987 C ILE A 248 -14.467 -33.441 28.301 1.00 64.16 C +ATOM 1988 O ILE A 248 -13.505 -33.630 27.546 1.00 65.51 O +ATOM 1989 CB ILE A 248 -16.358 -35.117 28.192 1.00 62.38 C +ATOM 1990 CG1 ILE A 248 -16.945 -36.364 28.845 1.00 61.70 C +ATOM 1991 CG2 ILE A 248 -15.953 -35.410 26.757 1.00 58.36 C +ATOM 1992 CD1 ILE A 248 -18.216 -36.845 28.196 1.00 59.05 C +ATOM 5006 H ILE A 248 -16.538 -34.159 30.571 1.00 20.00 H +ATOM 5007 HA ILE A 248 -14.426 -35.429 29.076 1.00 20.00 H +ATOM 5008 HB ILE A 248 -17.128 -34.331 28.185 1.00 20.00 H +ATOM 5009 HG12 ILE A 248 -16.199 -37.170 28.788 1.00 20.00 H +ATOM 5010 HG13 ILE A 248 -17.158 -36.136 29.900 1.00 20.00 H +ATOM 5011 HG21 ILE A 248 -16.827 -35.773 26.196 1.00 20.00 H +ATOM 5012 HG22 ILE A 248 -15.573 -34.490 26.288 1.00 20.00 H +ATOM 5013 HG23 ILE A 248 -15.166 -36.179 26.748 1.00 20.00 H +ATOM 5014 HD11 ILE A 248 -18.578 -37.743 28.718 1.00 20.00 H +ATOM 5015 HD12 ILE A 248 -18.979 -36.055 28.254 1.00 20.00 H +ATOM 5016 HD13 ILE A 248 -18.020 -37.089 27.142 1.00 20.00 H +ATOM 1993 N LYS A 249 -14.964 -32.222 28.515 1.00 68.00 N +ATOM 1994 CA LYS A 249 -14.297 -31.043 27.974 1.00 71.65 C +ATOM 1995 C LYS A 249 -12.874 -30.925 28.502 1.00 68.01 C +ATOM 1996 O LYS A 249 -11.931 -30.701 27.736 1.00 66.64 O +ATOM 1997 CB LYS A 249 -15.086 -29.783 28.324 1.00 77.31 C +ATOM 1998 CG LYS A 249 -16.357 -29.553 27.533 1.00 75.65 C +ATOM 1999 CD LYS A 249 -17.224 -28.552 28.279 1.00 81.29 C +ATOM 2000 CE LYS A 249 -18.164 -27.791 27.362 1.00 84.26 C +ATOM 2001 NZ LYS A 249 -19.106 -26.949 28.158 1.00 85.07 N +ATOM 5017 H LYS A 249 -15.801 -32.115 29.051 1.00 20.00 H +ATOM 5018 HA LYS A 249 -14.252 -31.127 26.878 1.00 20.00 H +ATOM 5019 HB2 LYS A 249 -15.358 -29.841 29.388 1.00 20.00 H +ATOM 5020 HB3 LYS A 249 -14.427 -28.917 28.161 1.00 20.00 H +ATOM 5021 HG2 LYS A 249 -16.107 -29.156 26.538 1.00 20.00 H +ATOM 5022 HG3 LYS A 249 -16.901 -30.503 27.423 1.00 20.00 H +ATOM 5023 HD2 LYS A 249 -17.823 -29.094 29.026 1.00 20.00 H +ATOM 5024 HD3 LYS A 249 -16.569 -27.830 28.788 1.00 20.00 H +ATOM 5025 HE2 LYS A 249 -17.574 -27.143 26.696 1.00 20.00 H +ATOM 5026 HE3 LYS A 249 -18.741 -28.508 26.760 1.00 20.00 H +ATOM 5027 HZ1 LYS A 249 -19.357 -26.138 27.629 1.00 20.00 H +ATOM 5028 HZ2 LYS A 249 -19.928 -27.477 28.369 1.00 20.00 H +ATOM 5029 HZ3 LYS A 249 -18.663 -26.667 29.009 1.00 20.00 H +ATOM 2002 N ALA A 250 -12.703 -31.063 29.818 1.00 68.63 N +ATOM 2003 CA ALA A 250 -11.382 -30.883 30.412 1.00 71.87 C +ATOM 2004 C ALA A 250 -10.405 -31.950 29.934 1.00 70.05 C +ATOM 2005 O ALA A 250 -9.226 -31.659 29.696 1.00 71.27 O +ATOM 2006 CB ALA A 250 -11.486 -30.889 31.937 1.00 72.23 C +ATOM 5030 H ALA A 250 -13.484 -31.291 30.400 1.00 20.00 H +ATOM 5031 HA ALA A 250 -10.988 -29.903 30.105 1.00 20.00 H +ATOM 5032 HB1 ALA A 250 -10.486 -30.753 32.374 1.00 20.00 H +ATOM 5033 HB2 ALA A 250 -12.143 -30.069 32.263 1.00 20.00 H +ATOM 5034 HB3 ALA A 250 -11.905 -31.850 32.272 1.00 20.00 H +ATOM 2007 N ALA A 251 -10.874 -33.189 29.781 1.00 68.44 N +ATOM 2008 CA ALA A 251 -9.983 -34.260 29.346 1.00 66.79 C +ATOM 2009 C ALA A 251 -9.579 -34.102 27.886 1.00 66.57 C +ATOM 2010 O ALA A 251 -8.484 -34.523 27.499 1.00 64.14 O +ATOM 2011 CB ALA A 251 -10.644 -35.620 29.570 1.00 68.38 C +ATOM 5035 H ALA A 251 -11.837 -33.384 29.965 1.00 20.00 H +ATOM 5036 HA ALA A 251 -9.068 -34.226 29.955 1.00 20.00 H +ATOM 5037 HB1 ALA A 251 -9.963 -36.418 29.239 1.00 20.00 H +ATOM 5038 HB2 ALA A 251 -10.866 -35.748 30.640 1.00 20.00 H +ATOM 5039 HB3 ALA A 251 -11.579 -35.673 28.993 1.00 20.00 H +ATOM 2012 N SER A 252 -10.434 -33.494 27.067 1.00 65.43 N +ATOM 2013 CA SER A 252 -10.171 -33.315 25.645 1.00 65.13 C +ATOM 2014 C SER A 252 -9.694 -31.908 25.315 1.00 70.26 C +ATOM 2015 O SER A 252 -9.844 -31.459 24.174 1.00 67.40 O +ATOM 2016 CB SER A 252 -11.428 -33.649 24.839 1.00 64.30 C +ATOM 2017 OG SER A 252 -12.542 -32.928 25.337 1.00 60.38 O +ATOM 5040 H SER A 252 -11.292 -33.146 27.443 1.00 20.00 H +ATOM 5041 HA SER A 252 -9.382 -34.018 25.342 1.00 20.00 H +ATOM 5042 HB2 SER A 252 -11.264 -33.380 23.785 1.00 20.00 H +ATOM 5043 HB3 SER A 252 -11.631 -34.727 24.915 1.00 20.00 H +ATOM 5044 HG SER A 252 -12.807 -33.292 26.174 1.00 20.00 H +ATOM 2018 N SER A 253 -9.110 -31.209 26.289 1.00 77.08 N +ATOM 2019 CA SER A 253 -8.876 -29.778 26.145 1.00 80.32 C +ATOM 2020 C SER A 253 -7.729 -29.435 25.205 1.00 82.48 C +ATOM 2021 O SER A 253 -7.473 -28.246 24.991 1.00 84.10 O +ATOM 2022 CB SER A 253 -8.617 -29.151 27.515 1.00 78.89 C +ATOM 2023 OG SER A 253 -7.345 -29.534 28.008 1.00 74.70 O +ATOM 5045 H SER A 253 -8.829 -31.673 27.129 1.00 20.00 H +ATOM 5046 HA SER A 253 -9.788 -29.317 25.738 1.00 20.00 H +ATOM 5047 HB2 SER A 253 -8.654 -28.055 27.424 1.00 20.00 H +ATOM 5048 HB3 SER A 253 -9.393 -29.487 28.219 1.00 20.00 H +ATOM 5049 HG SER A 253 -7.429 -30.333 28.516 1.00 20.00 H +ATOM 2024 N THR A 254 -7.029 -30.423 24.646 1.00 80.20 N +ATOM 2025 CA THR A 254 -6.005 -30.098 23.659 1.00 81.98 C +ATOM 2026 C THR A 254 -6.610 -29.584 22.361 1.00 80.08 C +ATOM 2027 O THR A 254 -5.896 -28.981 21.553 1.00 78.66 O +ATOM 2028 CB THR A 254 -5.115 -31.309 23.374 1.00 82.60 C +ATOM 2029 OG1 THR A 254 -5.927 -32.425 22.996 1.00 80.65 O +ATOM 2030 CG2 THR A 254 -4.301 -31.661 24.609 1.00 82.98 C +ATOM 5050 H THR A 254 -7.204 -31.374 24.900 1.00 20.00 H +ATOM 5051 HA THR A 254 -5.365 -29.303 24.068 1.00 20.00 H +ATOM 5052 HB THR A 254 -4.425 -31.053 22.557 1.00 20.00 H +ATOM 5053 HG1 THR A 254 -6.194 -32.330 22.089 1.00 20.00 H +ATOM 5054 HG21 THR A 254 -3.665 -32.532 24.394 1.00 20.00 H +ATOM 5055 HG22 THR A 254 -3.668 -30.805 24.887 1.00 20.00 H +ATOM 5056 HG23 THR A 254 -4.981 -31.900 25.440 1.00 20.00 H +ATOM 2031 N GLU A 255 -7.904 -29.809 22.148 1.00 83.87 N +ATOM 2032 CA GLU A 255 -8.648 -29.210 21.051 1.00 83.84 C +ATOM 2033 C GLU A 255 -9.948 -28.637 21.595 1.00 84.04 C +ATOM 2034 O GLU A 255 -10.598 -29.250 22.447 1.00 78.95 O +ATOM 2035 CB GLU A 255 -8.939 -30.226 19.936 1.00 81.56 C +ATOM 2036 CG GLU A 255 -7.731 -30.587 19.082 1.00 83.13 C +ATOM 2037 CD GLU A 255 -8.071 -31.571 17.978 1.00 83.12 C +ATOM 2038 OE1 GLU A 255 -9.265 -31.691 17.628 1.00 82.07 O +ATOM 2039 OE2 GLU A 255 -7.144 -32.232 17.463 1.00 80.86 O +ATOM 5057 H GLU A 255 -8.389 -30.420 22.773 1.00 20.00 H +ATOM 5058 HA GLU A 255 -8.059 -28.387 20.620 1.00 20.00 H +ATOM 5059 HB2 GLU A 255 -9.319 -31.147 20.401 1.00 20.00 H +ATOM 5060 HB3 GLU A 255 -9.711 -29.802 19.278 1.00 20.00 H +ATOM 5061 HG2 GLU A 255 -7.335 -29.668 18.625 1.00 20.00 H +ATOM 5062 HG3 GLU A 255 -6.963 -31.035 19.729 1.00 20.00 H +ATOM 2040 N LYS A 256 -10.313 -27.452 21.116 1.00 87.00 N +ATOM 2041 CA LYS A 256 -11.532 -26.781 21.542 1.00 87.83 C +ATOM 2042 C LYS A 256 -12.588 -26.887 20.452 1.00 85.48 C +ATOM 2043 O LYS A 256 -12.279 -26.799 19.260 1.00 85.19 O +ATOM 2044 CB LYS A 256 -11.267 -25.311 21.874 1.00 91.33 C +ATOM 2045 CG LYS A 256 -10.335 -25.092 23.054 1.00 93.09 C +ATOM 2046 CD LYS A 256 -10.952 -25.574 24.356 1.00 94.62 C +ATOM 2047 CE LYS A 256 -10.044 -25.264 25.536 1.00 97.43 C +ATOM 2048 NZ LYS A 256 -10.566 -25.837 26.809 1.00 96.59 N +ATOM 5063 H LYS A 256 -9.729 -27.005 20.438 1.00 20.00 H +ATOM 5064 HA LYS A 256 -11.918 -27.273 22.447 1.00 20.00 H +ATOM 5065 HB2 LYS A 256 -10.820 -24.834 20.989 1.00 20.00 H +ATOM 5066 HB3 LYS A 256 -12.230 -24.831 22.103 1.00 20.00 H +ATOM 5067 HG2 LYS A 256 -9.400 -25.644 22.877 1.00 20.00 H +ATOM 5068 HG3 LYS A 256 -10.116 -24.017 23.140 1.00 20.00 H +ATOM 5069 HD2 LYS A 256 -11.919 -25.071 24.504 1.00 20.00 H +ATOM 5070 HD3 LYS A 256 -11.109 -26.661 24.299 1.00 20.00 H +ATOM 5071 HE2 LYS A 256 -9.048 -25.687 25.338 1.00 20.00 H +ATOM 5072 HE3 LYS A 256 -9.964 -24.172 25.645 1.00 20.00 H +ATOM 5073 HZ1 LYS A 256 -9.886 -25.718 27.532 1.00 20.00 H +ATOM 5074 HZ2 LYS A 256 -11.410 -25.366 27.065 1.00 20.00 H +ATOM 5075 HZ3 LYS A 256 -10.753 -26.811 26.684 1.00 20.00 H +ATOM 2049 N PHE A 257 -13.834 -27.085 20.870 1.00 84.87 N +ATOM 2050 CA PHE A 257 -14.959 -27.242 19.966 1.00 83.27 C +ATOM 2051 C PHE A 257 -16.062 -26.258 20.330 1.00 81.59 C +ATOM 2052 O PHE A 257 -16.154 -25.825 21.485 1.00 81.40 O +ATOM 2053 CB PHE A 257 -15.512 -28.672 20.017 1.00 82.87 C +ATOM 2054 CG PHE A 257 -14.457 -29.734 19.911 1.00 83.66 C +ATOM 2055 CD1 PHE A 257 -13.803 -29.966 18.712 1.00 84.60 C +ATOM 2056 CD2 PHE A 257 -14.124 -30.506 21.011 1.00 85.10 C +ATOM 2057 CE1 PHE A 257 -12.831 -30.946 18.614 1.00 86.20 C +ATOM 2058 CE2 PHE A 257 -13.156 -31.488 20.919 1.00 82.15 C +ATOM 2059 CZ PHE A 257 -12.509 -31.708 19.719 1.00 84.13 C +ATOM 5076 H PHE A 257 -14.005 -27.128 21.854 1.00 20.00 H +ATOM 5077 HA PHE A 257 -14.632 -27.034 18.936 1.00 20.00 H +ATOM 5078 HB2 PHE A 257 -16.043 -28.805 20.971 1.00 20.00 H +ATOM 5079 HB3 PHE A 257 -16.218 -28.801 19.184 1.00 20.00 H +ATOM 5080 HD1 PHE A 257 -14.055 -29.375 17.844 1.00 20.00 H +ATOM 5081 HD2 PHE A 257 -14.627 -30.339 21.952 1.00 20.00 H +ATOM 5082 HE1 PHE A 257 -12.325 -31.114 17.675 1.00 20.00 H +ATOM 5083 HE2 PHE A 257 -12.906 -32.083 21.785 1.00 20.00 H +ATOM 5084 HZ PHE A 257 -11.752 -32.475 19.645 1.00 20.00 H +ATOM 2060 N PRO A 258 -16.908 -25.875 19.372 1.00 87.90 N +ATOM 2061 CA PRO A 258 -17.991 -24.939 19.687 1.00 89.58 C +ATOM 2062 C PRO A 258 -18.949 -25.530 20.708 1.00 87.61 C +ATOM 2063 O PRO A 258 -19.103 -26.748 20.814 1.00 86.77 O +ATOM 2064 CB PRO A 258 -18.680 -24.720 18.335 1.00 88.88 C +ATOM 2065 CG PRO A 258 -17.646 -25.085 17.321 1.00 89.58 C +ATOM 2066 CD PRO A 258 -16.869 -26.205 17.936 1.00 89.58 C +ATOM 5085 HA PRO A 258 -17.587 -23.986 20.058 1.00 20.00 H +ATOM 5086 HB2 PRO A 258 -19.563 -25.369 18.240 1.00 20.00 H +ATOM 5087 HB3 PRO A 258 -18.983 -23.669 18.219 1.00 20.00 H +ATOM 5088 HG2 PRO A 258 -18.123 -25.414 16.386 1.00 20.00 H +ATOM 5089 HG3 PRO A 258 -16.989 -24.227 17.115 1.00 20.00 H +ATOM 5090 HD2 PRO A 258 -17.348 -27.175 17.739 1.00 20.00 H +ATOM 5091 HD3 PRO A 258 -15.835 -26.223 17.561 1.00 20.00 H +ATOM 2067 N ASP A 259 -19.594 -24.643 21.469 1.00 84.06 N +ATOM 2068 CA ASP A 259 -20.538 -25.091 22.487 1.00 85.85 C +ATOM 2069 C ASP A 259 -21.666 -25.922 21.888 1.00 88.76 C +ATOM 2070 O ASP A 259 -22.222 -26.796 22.567 1.00 88.52 O +ATOM 2071 CB ASP A 259 -21.106 -23.887 23.235 1.00 91.47 C +ATOM 2072 CG ASP A 259 -20.081 -23.220 24.123 0.00 92.36 C +ATOM 2073 OD1 ASP A 259 -18.900 -23.147 23.720 0.00 92.55 O +ATOM 2074 OD2 ASP A 259 -20.458 -22.760 25.223 0.00 93.47 O +ATOM 5092 H ASP A 259 -19.429 -23.665 21.340 1.00 20.00 H +ATOM 5093 HA ASP A 259 -20.003 -25.719 23.214 1.00 20.00 H +ATOM 5094 HB2 ASP A 259 -21.466 -23.153 22.499 1.00 20.00 H +ATOM 5095 HB3 ASP A 259 -21.947 -24.224 23.859 1.00 20.00 H +ATOM 2075 N GLY A 260 -22.013 -25.668 20.623 1.00 87.49 N +ATOM 2076 CA GLY A 260 -23.085 -26.414 19.986 1.00 85.20 C +ATOM 2077 C GLY A 260 -22.739 -27.867 19.731 1.00 82.93 C +ATOM 2078 O GLY A 260 -23.633 -28.709 19.607 1.00 76.53 O +ATOM 5096 H GLY A 260 -21.531 -24.958 20.110 1.00 20.00 H +ATOM 5097 HA2 GLY A 260 -23.971 -26.376 20.637 1.00 20.00 H +ATOM 5098 HA3 GLY A 260 -23.317 -25.937 19.022 1.00 20.00 H +ATOM 2079 N PHE A 261 -21.446 -28.183 19.645 1.00 80.40 N +ATOM 2080 CA PHE A 261 -21.031 -29.576 19.529 1.00 77.95 C +ATOM 2081 C PHE A 261 -21.443 -30.365 20.764 1.00 74.25 C +ATOM 2082 O PHE A 261 -21.997 -31.465 20.661 1.00 69.16 O +ATOM 2083 CB PHE A 261 -19.519 -29.647 19.313 1.00 79.79 C +ATOM 2084 CG PHE A 261 -18.955 -31.035 19.408 1.00 77.59 C +ATOM 2085 CD1 PHE A 261 -19.159 -31.953 18.389 1.00 72.50 C +ATOM 2086 CD2 PHE A 261 -18.218 -31.423 20.514 1.00 74.49 C +ATOM 2087 CE1 PHE A 261 -18.639 -33.231 18.473 1.00 72.76 C +ATOM 2088 CE2 PHE A 261 -17.699 -32.701 20.605 1.00 71.10 C +ATOM 2089 CZ PHE A 261 -17.909 -33.605 19.584 1.00 68.57 C +ATOM 5099 H PHE A 261 -20.756 -27.459 19.660 1.00 20.00 H +ATOM 5100 HA PHE A 261 -21.523 -30.025 18.654 1.00 20.00 H +ATOM 5101 HB2 PHE A 261 -19.293 -29.249 18.313 1.00 20.00 H +ATOM 5102 HB3 PHE A 261 -19.031 -29.022 20.075 1.00 20.00 H +ATOM 5103 HD1 PHE A 261 -19.731 -31.666 17.519 1.00 20.00 H +ATOM 5104 HD2 PHE A 261 -18.047 -30.719 21.315 1.00 20.00 H +ATOM 5105 HE1 PHE A 261 -18.803 -33.936 17.671 1.00 20.00 H +ATOM 5106 HE2 PHE A 261 -17.129 -32.992 21.475 1.00 20.00 H +ATOM 5107 HZ PHE A 261 -17.503 -34.603 19.654 1.00 20.00 H +ATOM 2090 N TRP A 262 -21.194 -29.802 21.946 1.00 78.30 N +ATOM 2091 CA TRP A 262 -21.506 -30.500 23.185 1.00 75.38 C +ATOM 2092 C TRP A 262 -23.004 -30.601 23.439 1.00 72.65 C +ATOM 2093 O TRP A 262 -23.425 -31.423 24.259 1.00 69.43 O +ATOM 2094 CB TRP A 262 -20.812 -29.808 24.355 1.00 73.24 C +ATOM 2095 CG TRP A 262 -19.319 -29.798 24.218 1.00 75.37 C +ATOM 2096 CD1 TRP A 262 -18.527 -28.724 23.940 1.00 81.32 C +ATOM 2097 CD2 TRP A 262 -18.442 -30.923 24.342 1.00 74.71 C +ATOM 2098 NE1 TRP A 262 -17.207 -29.107 23.893 1.00 76.16 N +ATOM 2099 CE2 TRP A 262 -17.128 -30.453 24.136 1.00 76.90 C +ATOM 2100 CE3 TRP A 262 -18.638 -32.279 24.613 1.00 73.37 C +ATOM 2101 CZ2 TRP A 262 -16.019 -31.293 24.190 1.00 76.08 C +ATOM 2102 CZ3 TRP A 262 -17.537 -33.112 24.666 1.00 74.92 C +ATOM 2103 CH2 TRP A 262 -16.244 -32.616 24.456 1.00 73.02 C +ATOM 5108 H TRP A 262 -20.788 -28.889 21.982 1.00 20.00 H +ATOM 5109 HA TRP A 262 -21.108 -31.524 23.119 1.00 20.00 H +ATOM 5110 HB2 TRP A 262 -21.167 -28.768 24.410 1.00 20.00 H +ATOM 5111 HB3 TRP A 262 -21.077 -30.336 25.283 1.00 20.00 H +ATOM 5112 HD1 TRP A 262 -18.885 -27.718 23.780 1.00 20.00 H +ATOM 5113 HE1 TRP A 262 -16.432 -28.502 23.711 1.00 20.00 H +ATOM 5114 HE3 TRP A 262 -19.632 -32.669 24.778 1.00 20.00 H +ATOM 5115 HZ2 TRP A 262 -15.020 -30.915 24.028 1.00 20.00 H +ATOM 5116 HZ3 TRP A 262 -17.676 -34.163 24.873 1.00 20.00 H +ATOM 5117 HH2 TRP A 262 -15.405 -33.294 24.505 1.00 20.00 H +ATOM 2104 N LEU A 263 -23.816 -29.791 22.765 1.00 78.73 N +ATOM 2105 CA LEU A 263 -25.266 -29.913 22.849 1.00 79.81 C +ATOM 2106 C LEU A 263 -25.836 -30.853 21.793 1.00 78.91 C +ATOM 2107 O LEU A 263 -27.053 -31.072 21.765 1.00 77.56 O +ATOM 2108 CB LEU A 263 -25.925 -28.534 22.719 1.00 83.51 C +ATOM 2109 CG LEU A 263 -25.517 -27.469 23.738 1.00 88.02 C +ATOM 2110 CD1 LEU A 263 -26.125 -26.130 23.355 1.00 90.20 C +ATOM 2111 CD2 LEU A 263 -25.939 -27.868 25.145 1.00 87.08 C +ATOM 5118 H LEU A 263 -23.421 -29.079 22.185 1.00 20.00 H +ATOM 5119 HA LEU A 263 -25.529 -30.318 23.837 1.00 20.00 H +ATOM 5120 HB2 LEU A 263 -25.685 -28.145 21.719 1.00 20.00 H +ATOM 5121 HB3 LEU A 263 -27.012 -28.677 22.806 1.00 20.00 H +ATOM 5122 HG LEU A 263 -24.421 -27.372 23.718 1.00 20.00 H +ATOM 5123 HD11 LEU A 263 -25.828 -25.368 24.091 1.00 20.00 H +ATOM 5124 HD12 LEU A 263 -25.765 -25.836 22.358 1.00 20.00 H +ATOM 5125 HD13 LEU A 263 -27.222 -26.217 23.339 1.00 20.00 H +ATOM 5126 HD21 LEU A 263 -25.634 -27.086 25.856 1.00 20.00 H +ATOM 5127 HD22 LEU A 263 -27.032 -27.988 25.180 1.00 20.00 H +ATOM 5128 HD23 LEU A 263 -25.457 -28.819 25.417 1.00 20.00 H +ATOM 2112 N GLY A 264 -24.989 -31.414 20.931 1.00 79.19 N +ATOM 2113 CA GLY A 264 -25.454 -32.293 19.878 1.00 82.61 C +ATOM 2114 C GLY A 264 -26.040 -31.588 18.677 1.00 83.05 C +ATOM 2115 O GLY A 264 -26.759 -32.216 17.892 1.00 81.79 O +ATOM 5129 H GLY A 264 -24.011 -31.224 21.013 1.00 20.00 H +ATOM 5130 HA2 GLY A 264 -24.602 -32.899 19.537 1.00 20.00 H +ATOM 5131 HA3 GLY A 264 -26.228 -32.952 20.299 1.00 20.00 H +ATOM 2116 N GLU A 265 -25.747 -30.301 18.499 1.00 84.52 N +ATOM 2117 CA GLU A 265 -26.354 -29.513 17.435 1.00 86.46 C +ATOM 2118 C GLU A 265 -25.416 -29.237 16.267 1.00 84.67 C +ATOM 2119 O GLU A 265 -25.880 -28.757 15.229 1.00 80.77 O +ATOM 2120 CB GLU A 265 -26.872 -28.180 17.995 1.00 87.53 C +ATOM 2121 CG GLU A 265 -27.908 -28.333 19.102 1.00 90.30 C +ATOM 2122 CD GLU A 265 -28.350 -27.001 19.684 1.00 94.27 C +ATOM 2123 OE1 GLU A 265 -27.487 -26.124 19.899 1.00 98.16 O +ATOM 2124 OE2 GLU A 265 -29.564 -26.829 19.922 1.00 95.35 O +ATOM 5132 H GLU A 265 -25.091 -29.863 19.114 1.00 20.00 H +ATOM 5133 HA GLU A 265 -27.221 -30.066 17.043 1.00 20.00 H +ATOM 5134 HB2 GLU A 265 -26.016 -27.618 18.397 1.00 20.00 H +ATOM 5135 HB3 GLU A 265 -27.328 -27.612 17.170 1.00 20.00 H +ATOM 5136 HG2 GLU A 265 -28.789 -28.846 18.690 1.00 20.00 H +ATOM 5137 HG3 GLU A 265 -27.473 -28.942 19.908 1.00 20.00 H +ATOM 2125 N GLN A 266 -24.123 -29.531 16.399 1.00 83.27 N +ATOM 2126 CA GLN A 266 -23.164 -29.235 15.344 1.00 79.61 C +ATOM 2127 C GLN A 266 -22.158 -30.372 15.231 1.00 78.81 C +ATOM 2128 O GLN A 266 -21.862 -31.058 16.212 1.00 79.32 O +ATOM 2129 CB GLN A 266 -22.449 -27.899 15.606 1.00 82.22 C +ATOM 2130 CG GLN A 266 -21.667 -27.358 14.420 0.00 83.31 C +ATOM 2131 CD GLN A 266 -20.957 -26.058 14.735 0.00 86.00 C +ATOM 2132 OE1 GLN A 266 -19.791 -25.879 14.387 0.00 86.52 O +ATOM 2133 NE2 GLN A 266 -21.661 -25.139 15.387 0.00 87.56 N +ATOM 5138 H GLN A 266 -23.804 -29.965 17.242 1.00 20.00 H +ATOM 5139 HA GLN A 266 -23.698 -29.153 14.386 1.00 20.00 H +ATOM 5140 HB2 GLN A 266 -23.207 -27.153 15.886 1.00 20.00 H +ATOM 5141 HB3 GLN A 266 -21.749 -28.042 16.442 1.00 20.00 H +ATOM 5142 HG2 GLN A 266 -20.917 -28.106 14.122 0.00 20.00 H +ATOM 5143 HG3 GLN A 266 -22.365 -27.186 13.587 0.00 20.00 H +ATOM 5144 HE21 GLN A 266 -21.245 -24.258 15.614 0.00 20.00 H +ATOM 5145 HE22 GLN A 266 -22.607 -25.328 15.651 0.00 20.00 H +ATOM 2134 N LEU A 267 -21.643 -30.572 14.020 1.00 77.47 N +ATOM 2135 CA LEU A 267 -20.680 -31.630 13.748 1.00 72.65 C +ATOM 2136 C LEU A 267 -19.257 -31.089 13.799 1.00 75.01 C +ATOM 2137 O LEU A 267 -18.986 -29.977 13.338 1.00 76.68 O +ATOM 2138 CB LEU A 267 -20.933 -32.260 12.377 1.00 74.26 C +ATOM 2139 CG LEU A 267 -22.300 -32.867 12.060 1.00 73.45 C +ATOM 2140 CD1 LEU A 267 -22.293 -33.441 10.653 1.00 72.81 C +ATOM 2141 CD2 LEU A 267 -22.667 -33.936 13.073 1.00 75.99 C +ATOM 5146 H LEU A 267 -21.927 -29.975 13.270 1.00 20.00 H +ATOM 5147 HA LEU A 267 -20.779 -32.415 14.512 1.00 20.00 H +ATOM 5148 HB2 LEU A 267 -20.751 -31.476 11.628 1.00 20.00 H +ATOM 5149 HB3 LEU A 267 -20.192 -33.063 12.254 1.00 20.00 H +ATOM 5150 HG LEU A 267 -23.054 -32.067 12.107 1.00 20.00 H +ATOM 5151 HD11 LEU A 267 -23.278 -33.876 10.429 1.00 20.00 H +ATOM 5152 HD12 LEU A 267 -22.074 -32.640 9.932 1.00 20.00 H +ATOM 5153 HD13 LEU A 267 -21.522 -34.222 10.580 1.00 20.00 H +ATOM 5154 HD21 LEU A 267 -23.653 -34.356 12.823 1.00 20.00 H +ATOM 5155 HD22 LEU A 267 -21.912 -34.736 13.052 1.00 20.00 H +ATOM 5156 HD23 LEU A 267 -22.702 -33.491 14.078 1.00 20.00 H +ATOM 2142 N VAL A 268 -18.350 -31.886 14.364 1.00 72.97 N +ATOM 2143 CA VAL A 268 -16.917 -31.613 14.328 1.00 73.05 C +ATOM 2144 C VAL A 268 -16.273 -32.594 13.361 1.00 68.79 C +ATOM 2145 O VAL A 268 -16.620 -33.782 13.340 1.00 68.55 O +ATOM 2146 CB VAL A 268 -16.291 -31.710 15.733 1.00 76.30 C +ATOM 2147 CG1 VAL A 268 -14.776 -31.807 15.643 1.00 73.13 C +ATOM 2148 CG2 VAL A 268 -16.684 -30.501 16.564 1.00 79.72 C +ATOM 5157 H VAL A 268 -18.667 -32.710 14.835 1.00 20.00 H +ATOM 5158 HA VAL A 268 -16.752 -30.594 13.949 1.00 20.00 H +ATOM 5159 HB VAL A 268 -16.675 -32.617 16.224 1.00 20.00 H +ATOM 5160 HG11 VAL A 268 -14.352 -31.875 16.656 1.00 20.00 H +ATOM 5161 HG12 VAL A 268 -14.500 -32.703 15.069 1.00 20.00 H +ATOM 5162 HG13 VAL A 268 -14.381 -30.913 15.139 1.00 20.00 H +ATOM 5163 HG21 VAL A 268 -16.232 -30.580 17.564 1.00 20.00 H +ATOM 5164 HG22 VAL A 268 -16.325 -29.585 16.071 1.00 20.00 H +ATOM 5165 HG23 VAL A 268 -17.779 -30.462 16.659 1.00 20.00 H +ATOM 2149 N CYS A 269 -15.341 -32.100 12.546 1.00 68.12 N +ATOM 2150 CA CYS A 269 -14.764 -32.883 11.465 1.00 70.22 C +ATOM 2151 C CYS A 269 -13.246 -32.899 11.559 1.00 69.30 C +ATOM 2152 O CYS A 269 -12.630 -32.007 12.147 1.00 77.74 O +ATOM 2153 CB CYS A 269 -15.166 -32.332 10.091 1.00 74.95 C +ATOM 2154 SG CYS A 269 -16.943 -32.170 9.812 1.00 82.02 S +ATOM 5166 H CYS A 269 -15.028 -31.160 12.682 1.00 20.00 H +ATOM 5167 HA CYS A 269 -15.125 -33.919 11.537 1.00 20.00 H +ATOM 5168 HB2 CYS A 269 -14.712 -31.336 9.979 1.00 20.00 H +ATOM 5169 HB3 CYS A 269 -14.762 -33.008 9.323 1.00 20.00 H +ATOM 2155 N TRP A 270 -12.653 -33.929 10.960 1.00 66.82 N +ATOM 2156 CA TRP A 270 -11.213 -34.023 10.787 1.00 67.44 C +ATOM 2157 C TRP A 270 -10.926 -34.597 9.408 1.00 70.22 C +ATOM 2158 O TRP A 270 -11.799 -35.184 8.764 1.00 74.85 O +ATOM 2159 CB TRP A 270 -10.554 -34.900 11.863 1.00 68.20 C +ATOM 2160 CG TRP A 270 -10.569 -34.314 13.238 1.00 68.46 C +ATOM 2161 CD1 TRP A 270 -9.679 -33.420 13.758 1.00 66.55 C +ATOM 2162 CD2 TRP A 270 -11.512 -34.594 14.278 1.00 67.00 C +ATOM 2163 NE1 TRP A 270 -10.015 -33.119 15.056 1.00 65.75 N +ATOM 2164 CE2 TRP A 270 -11.138 -33.826 15.399 1.00 67.66 C +ATOM 2165 CE3 TRP A 270 -12.641 -35.415 14.369 1.00 64.21 C +ATOM 2166 CZ2 TRP A 270 -11.849 -33.858 16.597 1.00 67.14 C +ATOM 2167 CZ3 TRP A 270 -13.348 -35.445 15.558 1.00 62.02 C +ATOM 2168 CH2 TRP A 270 -12.949 -34.672 16.656 1.00 64.34 C +ATOM 5170 H TRP A 270 -13.225 -34.673 10.613 1.00 20.00 H +ATOM 5171 HA TRP A 270 -10.772 -33.017 10.844 1.00 20.00 H +ATOM 5172 HB2 TRP A 270 -11.086 -35.862 11.894 1.00 20.00 H +ATOM 5173 HB3 TRP A 270 -9.506 -35.069 11.573 1.00 20.00 H +ATOM 5174 HD1 TRP A 270 -8.833 -33.009 13.227 1.00 20.00 H +ATOM 5175 HE1 TRP A 270 -9.521 -32.487 15.653 1.00 20.00 H +ATOM 5176 HE3 TRP A 270 -12.955 -36.014 13.527 1.00 20.00 H +ATOM 5177 HZ2 TRP A 270 -11.545 -33.264 17.446 1.00 20.00 H +ATOM 5178 HZ3 TRP A 270 -14.222 -36.075 15.641 1.00 20.00 H +ATOM 5179 HH2 TRP A 270 -13.522 -34.719 17.570 1.00 20.00 H +ATOM 2169 N GLN A 271 -9.688 -34.408 8.958 1.00 69.82 N +ATOM 2170 CA GLN A 271 -9.247 -35.018 7.713 1.00 71.00 C +ATOM 2171 C GLN A 271 -9.405 -36.529 7.806 1.00 73.47 C +ATOM 2172 O GLN A 271 -9.101 -37.132 8.840 1.00 76.19 O +ATOM 2173 CB GLN A 271 -7.791 -34.641 7.429 1.00 73.41 C +ATOM 2174 CG GLN A 271 -7.308 -34.993 6.030 1.00 74.38 C +ATOM 2175 CD GLN A 271 -5.902 -34.493 5.759 0.00 70.35 C +ATOM 2176 OE1 GLN A 271 -5.106 -34.325 6.682 0.00 69.60 O +ATOM 2177 NE2 GLN A 271 -5.593 -34.243 4.491 0.00 69.66 N +ATOM 5180 H GLN A 271 -9.053 -33.840 9.482 1.00 20.00 H +ATOM 5181 HA GLN A 271 -9.870 -34.651 6.884 1.00 20.00 H +ATOM 5182 HB2 GLN A 271 -7.685 -33.555 7.566 1.00 20.00 H +ATOM 5183 HB3 GLN A 271 -7.153 -35.166 8.155 1.00 20.00 H +ATOM 5184 HG2 GLN A 271 -7.321 -36.087 5.917 1.00 20.00 H +ATOM 5185 HG3 GLN A 271 -7.991 -34.540 5.296 1.00 20.00 H +ATOM 5186 HE21 GLN A 271 -4.682 -33.904 4.256 0.00 20.00 H +ATOM 5187 HE22 GLN A 271 -6.271 -34.394 3.772 0.00 20.00 H +ATOM 2178 N ALA A 272 -9.909 -37.129 6.727 1.00 72.56 N +ATOM 2179 CA ALA A 272 -10.279 -38.540 6.733 1.00 71.08 C +ATOM 2180 C ALA A 272 -9.145 -39.410 7.249 1.00 70.54 C +ATOM 2181 O ALA A 272 -8.016 -39.338 6.758 1.00 72.89 O +ATOM 2182 CB ALA A 272 -10.681 -38.982 5.326 1.00 72.85 C +ATOM 5188 H ALA A 272 -10.037 -36.597 5.890 1.00 20.00 H +ATOM 5189 HA ALA A 272 -11.146 -38.679 7.395 1.00 20.00 H +ATOM 5190 HB1 ALA A 272 -10.958 -40.046 5.341 1.00 20.00 H +ATOM 5191 HB2 ALA A 272 -11.539 -38.384 4.985 1.00 20.00 H +ATOM 5192 HB3 ALA A 272 -9.835 -38.833 4.639 1.00 20.00 H +ATOM 2183 N GLY A 273 -9.454 -40.227 8.257 1.00 71.27 N +ATOM 2184 CA GLY A 273 -8.477 -41.104 8.865 1.00 64.10 C +ATOM 2185 C GLY A 273 -7.678 -40.497 9.997 1.00 65.38 C +ATOM 2186 O GLY A 273 -6.965 -41.233 10.692 1.00 68.57 O +ATOM 5193 H GLY A 273 -10.392 -40.234 8.604 1.00 20.00 H +ATOM 5194 HA2 GLY A 273 -9.008 -41.984 9.258 1.00 20.00 H +ATOM 5195 HA3 GLY A 273 -7.771 -41.421 8.083 1.00 20.00 H +ATOM 2187 N THR A 274 -7.775 -39.186 10.219 1.00 67.40 N +ATOM 2188 CA THR A 274 -6.955 -38.505 11.211 1.00 68.44 C +ATOM 2189 C THR A 274 -7.731 -38.148 12.472 1.00 69.98 C +ATOM 2190 O THR A 274 -7.301 -37.267 13.226 1.00 70.10 O +ATOM 2191 CB THR A 274 -6.330 -37.249 10.604 1.00 70.75 C +ATOM 2192 OG1 THR A 274 -7.334 -36.237 10.461 1.00 69.15 O +ATOM 2193 CG2 THR A 274 -5.749 -37.566 9.239 1.00 70.65 C +ATOM 5196 H THR A 274 -8.433 -38.653 9.687 1.00 20.00 H +ATOM 5197 HA THR A 274 -6.134 -39.176 11.504 1.00 20.00 H +ATOM 5198 HB THR A 274 -5.524 -36.896 11.265 1.00 20.00 H +ATOM 5199 HG1 THR A 274 -8.172 -36.645 10.276 1.00 20.00 H +ATOM 5200 HG21 THR A 274 -5.302 -36.657 8.810 1.00 20.00 H +ATOM 5201 HG22 THR A 274 -4.976 -38.342 9.341 1.00 20.00 H +ATOM 5202 HG23 THR A 274 -6.548 -37.929 8.576 1.00 20.00 H +ATOM 2194 N THR A 275 -8.856 -38.805 12.714 1.00 68.50 N +ATOM 2195 CA THR A 275 -9.646 -38.522 13.903 1.00 64.55 C +ATOM 2196 C THR A 275 -8.825 -38.826 15.152 1.00 61.67 C +ATOM 2197 O THR A 275 -8.344 -39.959 15.306 1.00 58.07 O +ATOM 2198 CB THR A 275 -10.930 -39.343 13.905 1.00 62.27 C +ATOM 2199 OG1 THR A 275 -11.648 -39.105 12.690 1.00 65.46 O +ATOM 2200 CG2 THR A 275 -11.801 -38.949 15.090 1.00 55.54 C +ATOM 5203 H THR A 275 -9.166 -39.505 12.071 1.00 20.00 H +ATOM 5204 HA THR A 275 -9.915 -37.456 13.916 1.00 20.00 H +ATOM 5205 HB THR A 275 -10.672 -40.409 13.991 1.00 20.00 H +ATOM 5206 HG1 THR A 275 -11.739 -38.169 12.554 1.00 20.00 H +ATOM 5207 HG21 THR A 275 -12.724 -39.547 15.082 1.00 20.00 H +ATOM 5208 HG22 THR A 275 -11.253 -39.134 16.025 1.00 20.00 H +ATOM 5209 HG23 THR A 275 -12.055 -37.881 15.019 1.00 20.00 H +ATOM 2201 N PRO A 276 -8.630 -37.858 16.058 1.00 58.52 N +ATOM 2202 CA PRO A 276 -7.725 -38.052 17.210 1.00 60.85 C +ATOM 2203 C PRO A 276 -8.442 -38.678 18.402 1.00 56.41 C +ATOM 2204 O PRO A 276 -8.730 -38.026 19.416 1.00 56.42 O +ATOM 2205 CB PRO A 276 -7.253 -36.623 17.489 1.00 61.59 C +ATOM 2206 CG PRO A 276 -8.461 -35.790 17.163 1.00 65.96 C +ATOM 2207 CD PRO A 276 -9.211 -36.505 16.048 1.00 59.13 C +ATOM 5210 HA PRO A 276 -6.866 -38.676 16.923 1.00 20.00 H +ATOM 5211 HB2 PRO A 276 -6.964 -36.502 18.544 1.00 20.00 H +ATOM 5212 HB3 PRO A 276 -6.404 -36.355 16.843 1.00 20.00 H +ATOM 5213 HG2 PRO A 276 -9.104 -35.695 18.050 1.00 20.00 H +ATOM 5214 HG3 PRO A 276 -8.150 -34.790 16.827 1.00 20.00 H +ATOM 5215 HD2 PRO A 276 -10.290 -36.539 16.258 1.00 20.00 H +ATOM 5216 HD3 PRO A 276 -9.041 -36.011 15.080 1.00 20.00 H +ATOM 2208 N TRP A 277 -8.745 -39.973 18.280 1.00 53.86 N +ATOM 2209 CA TRP A 277 -9.511 -40.661 19.314 1.00 54.40 C +ATOM 2210 C TRP A 277 -8.850 -40.543 20.680 1.00 53.23 C +ATOM 2211 O TRP A 277 -9.536 -40.462 21.705 1.00 51.56 O +ATOM 2212 CB TRP A 277 -9.684 -42.134 18.944 1.00 52.20 C +ATOM 2213 CG TRP A 277 -10.328 -42.377 17.612 1.00 58.51 C +ATOM 2214 CD1 TRP A 277 -9.722 -42.846 16.484 1.00 60.68 C +ATOM 2215 CD2 TRP A 277 -11.704 -42.167 17.270 1.00 53.03 C +ATOM 2216 NE1 TRP A 277 -10.634 -42.941 15.460 1.00 53.55 N +ATOM 2217 CE2 TRP A 277 -11.858 -42.527 15.916 1.00 54.33 C +ATOM 2218 CE3 TRP A 277 -12.820 -41.705 17.976 1.00 56.56 C +ATOM 2219 CZ2 TRP A 277 -13.083 -42.443 15.254 1.00 54.75 C +ATOM 2220 CZ3 TRP A 277 -14.040 -41.621 17.314 1.00 50.32 C +ATOM 2221 CH2 TRP A 277 -14.158 -41.987 15.968 1.00 52.57 C +ATOM 5217 H TRP A 277 -8.443 -40.477 17.471 1.00 20.00 H +ATOM 5218 HA TRP A 277 -10.511 -40.207 19.378 1.00 20.00 H +ATOM 5219 HB2 TRP A 277 -8.689 -42.603 18.934 1.00 20.00 H +ATOM 5220 HB3 TRP A 277 -10.306 -42.610 19.716 1.00 20.00 H +ATOM 5221 HD1 TRP A 277 -8.677 -43.105 16.406 1.00 20.00 H +ATOM 5222 HE1 TRP A 277 -10.436 -43.260 14.533 1.00 20.00 H +ATOM 5223 HE3 TRP A 277 -12.736 -41.419 19.014 1.00 20.00 H +ATOM 5224 HZ2 TRP A 277 -13.180 -42.727 14.217 1.00 20.00 H +ATOM 5225 HZ3 TRP A 277 -14.910 -41.268 17.847 1.00 20.00 H +ATOM 5226 HH2 TRP A 277 -15.119 -41.908 15.482 1.00 20.00 H +ATOM 2222 N ASN A 278 -7.515 -40.509 20.716 1.00 55.78 N +ATOM 2223 CA ASN A 278 -6.822 -40.647 21.992 1.00 56.21 C +ATOM 2224 C ASN A 278 -6.982 -39.414 22.877 1.00 57.23 C +ATOM 2225 O ASN A 278 -6.844 -39.513 24.100 1.00 56.71 O +ATOM 2226 CB ASN A 278 -5.342 -40.943 21.758 1.00 55.91 C +ATOM 2227 CG ASN A 278 -4.597 -39.760 21.180 1.00 59.52 C +ATOM 2228 OD1 ASN A 278 -4.529 -39.590 19.965 1.00 58.00 O +ATOM 2229 ND2 ASN A 278 -4.029 -38.935 22.051 1.00 66.46 N +ATOM 5227 H ASN A 278 -6.993 -40.389 19.872 1.00 20.00 H +ATOM 5228 HA ASN A 278 -7.252 -41.503 22.532 1.00 20.00 H +ATOM 5229 HB2 ASN A 278 -4.881 -41.215 22.719 1.00 20.00 H +ATOM 5230 HB3 ASN A 278 -5.258 -41.788 21.059 1.00 20.00 H +ATOM 5231 HD21 ASN A 278 -3.521 -38.138 21.726 1.00 20.00 H +ATOM 5232 HD22 ASN A 278 -4.109 -39.111 23.032 1.00 20.00 H +ATOM 2230 N ILE A 279 -7.286 -38.249 22.302 1.00 55.35 N +ATOM 2231 CA ILE A 279 -7.441 -37.073 23.150 1.00 56.97 C +ATOM 2232 C ILE A 279 -8.784 -37.069 23.863 1.00 57.50 C +ATOM 2233 O ILE A 279 -8.968 -36.311 24.821 1.00 61.70 O +ATOM 2234 CB ILE A 279 -7.245 -35.780 22.341 1.00 61.98 C +ATOM 2235 CG1 ILE A 279 -8.458 -35.521 21.450 1.00 67.61 C +ATOM 2236 CG2 ILE A 279 -5.977 -35.860 21.512 1.00 57.74 C +ATOM 2237 CD1 ILE A 279 -8.317 -34.282 20.615 1.00 68.62 C +ATOM 5233 H ILE A 279 -7.405 -38.184 21.311 1.00 20.00 H +ATOM 5234 HA ILE A 279 -6.657 -37.098 23.921 1.00 20.00 H +ATOM 5235 HB ILE A 279 -7.148 -34.943 23.048 1.00 20.00 H +ATOM 5236 HG12 ILE A 279 -8.591 -36.383 20.779 1.00 20.00 H +ATOM 5237 HG13 ILE A 279 -9.347 -35.414 22.090 1.00 20.00 H +ATOM 5238 HG21 ILE A 279 -5.852 -34.928 20.941 1.00 20.00 H +ATOM 5239 HG22 ILE A 279 -5.112 -36.000 22.177 1.00 20.00 H +ATOM 5240 HG23 ILE A 279 -6.047 -36.710 20.817 1.00 20.00 H +ATOM 5241 HD11 ILE A 279 -9.218 -34.151 19.998 1.00 20.00 H +ATOM 5242 HD12 ILE A 279 -8.192 -33.409 21.273 1.00 20.00 H +ATOM 5243 HD13 ILE A 279 -7.437 -34.378 19.962 1.00 20.00 H +ATOM 2238 N PHE A 280 -9.726 -37.907 23.432 1.00 56.86 N +ATOM 2239 CA PHE A 280 -11.023 -38.015 24.086 1.00 55.35 C +ATOM 2240 C PHE A 280 -10.989 -39.097 25.164 1.00 55.33 C +ATOM 2241 O PHE A 280 -10.338 -40.131 24.986 1.00 54.66 O +ATOM 2242 CB PHE A 280 -12.117 -38.341 23.070 1.00 57.00 C +ATOM 2243 CG PHE A 280 -12.460 -37.197 22.156 1.00 58.59 C +ATOM 2244 CD1 PHE A 280 -13.380 -36.235 22.543 1.00 58.82 C +ATOM 2245 CD2 PHE A 280 -11.871 -37.089 20.906 1.00 59.48 C +ATOM 2246 CE1 PHE A 280 -13.702 -35.183 21.703 1.00 58.92 C +ATOM 2247 CE2 PHE A 280 -12.189 -36.037 20.061 1.00 61.24 C +ATOM 2248 CZ PHE A 280 -13.105 -35.084 20.461 1.00 64.44 C +ATOM 5244 H PHE A 280 -9.537 -38.480 22.635 1.00 20.00 H +ATOM 5245 HA PHE A 280 -11.270 -37.056 24.565 1.00 20.00 H +ATOM 5246 HB2 PHE A 280 -11.777 -39.187 22.454 1.00 20.00 H +ATOM 5247 HB3 PHE A 280 -13.025 -38.630 23.619 1.00 20.00 H +ATOM 5248 HD1 PHE A 280 -13.851 -36.307 23.512 1.00 20.00 H +ATOM 5249 HD2 PHE A 280 -11.156 -37.833 20.587 1.00 20.00 H +ATOM 5250 HE1 PHE A 280 -14.420 -34.440 22.018 1.00 20.00 H +ATOM 5251 HE2 PHE A 280 -11.721 -35.963 19.091 1.00 20.00 H +ATOM 5252 HZ PHE A 280 -13.354 -34.263 19.805 1.00 20.00 H +ATOM 2249 N PRO A 281 -11.691 -38.885 26.271 1.00 54.33 N +ATOM 2250 CA PRO A 281 -11.640 -39.841 27.378 1.00 54.08 C +ATOM 2251 C PRO A 281 -12.572 -41.026 27.179 1.00 55.29 C +ATOM 2252 O PRO A 281 -13.496 -41.010 26.363 1.00 55.38 O +ATOM 2253 CB PRO A 281 -12.083 -38.998 28.576 1.00 54.85 C +ATOM 2254 CG PRO A 281 -13.026 -38.013 27.985 1.00 55.23 C +ATOM 2255 CD PRO A 281 -12.469 -37.682 26.619 1.00 56.74 C +ATOM 5253 HA PRO A 281 -10.611 -40.197 27.535 1.00 20.00 H +ATOM 5254 HB2 PRO A 281 -12.588 -39.621 29.329 1.00 20.00 H +ATOM 5255 HB3 PRO A 281 -11.223 -38.490 29.037 1.00 20.00 H +ATOM 5256 HG2 PRO A 281 -14.031 -38.451 27.894 1.00 20.00 H +ATOM 5257 HG3 PRO A 281 -13.076 -37.108 28.608 1.00 20.00 H +ATOM 5258 HD2 PRO A 281 -11.823 -36.793 26.662 1.00 20.00 H +ATOM 5259 HD3 PRO A 281 -13.278 -37.512 25.894 1.00 20.00 H +ATOM 2256 N VAL A 282 -12.298 -42.074 27.955 1.00 53.84 N +ATOM 2257 CA VAL A 282 -13.236 -43.177 28.083 1.00 53.99 C +ATOM 2258 C VAL A 282 -14.272 -42.838 29.148 1.00 56.32 C +ATOM 2259 O VAL A 282 -14.076 -41.962 29.995 1.00 56.71 O +ATOM 2260 CB VAL A 282 -12.513 -44.492 28.414 1.00 52.74 C +ATOM 2261 CG1 VAL A 282 -11.506 -44.828 27.337 1.00 50.53 C +ATOM 2262 CG2 VAL A 282 -11.841 -44.395 29.773 1.00 53.92 C +ATOM 5260 H VAL A 282 -11.434 -42.102 28.457 1.00 20.00 H +ATOM 5261 HA VAL A 282 -13.762 -43.312 27.126 1.00 20.00 H +ATOM 5262 HB VAL A 282 -13.263 -45.296 28.454 1.00 20.00 H +ATOM 5263 HG11 VAL A 282 -10.999 -45.771 27.590 1.00 20.00 H +ATOM 5264 HG12 VAL A 282 -12.024 -44.938 26.373 1.00 20.00 H +ATOM 5265 HG13 VAL A 282 -10.763 -44.020 27.265 1.00 20.00 H +ATOM 5266 HG21 VAL A 282 -11.328 -45.342 29.997 1.00 20.00 H +ATOM 5267 HG22 VAL A 282 -11.108 -43.575 29.762 1.00 20.00 H +ATOM 5268 HG23 VAL A 282 -12.600 -44.198 30.544 1.00 20.00 H +ATOM 2263 N ILE A 283 -15.394 -43.546 29.104 1.00 56.98 N +ATOM 2264 CA ILE A 283 -16.496 -43.326 30.030 1.00 58.74 C +ATOM 2265 C ILE A 283 -16.839 -44.657 30.674 1.00 58.04 C +ATOM 2266 O ILE A 283 -17.088 -45.648 29.975 1.00 56.88 O +ATOM 2267 CB ILE A 283 -17.722 -42.721 29.333 1.00 63.35 C +ATOM 2268 CG1 ILE A 283 -17.356 -41.377 28.722 1.00 71.58 C +ATOM 2269 CG2 ILE A 283 -18.865 -42.560 30.318 1.00 60.38 C +ATOM 2270 CD1 ILE A 283 -18.485 -40.719 28.036 1.00 71.97 C +ATOM 5269 H ILE A 283 -15.486 -44.258 28.408 1.00 20.00 H +ATOM 5270 HA ILE A 283 -16.172 -42.632 30.819 1.00 20.00 H +ATOM 5271 HB ILE A 283 -18.040 -43.401 28.529 1.00 20.00 H +ATOM 5272 HG12 ILE A 283 -17.001 -40.714 29.525 1.00 20.00 H +ATOM 5273 HG13 ILE A 283 -16.548 -41.534 27.992 1.00 20.00 H +ATOM 5274 HG21 ILE A 283 -19.735 -42.126 29.803 1.00 20.00 H +ATOM 5275 HG22 ILE A 283 -19.136 -43.544 30.729 1.00 20.00 H +ATOM 5276 HG23 ILE A 283 -18.553 -41.894 31.136 1.00 20.00 H +ATOM 5277 HD11 ILE A 283 -18.151 -39.757 27.620 1.00 20.00 H +ATOM 5278 HD12 ILE A 283 -18.846 -41.365 27.222 1.00 20.00 H +ATOM 5279 HD13 ILE A 283 -19.299 -40.545 28.755 1.00 20.00 H +ATOM 2271 N SER A 284 -16.863 -44.678 31.999 1.00 56.50 N +ATOM 2272 CA SER A 284 -17.105 -45.892 32.761 1.00 57.29 C +ATOM 2273 C SER A 284 -18.362 -45.730 33.601 1.00 57.17 C +ATOM 2274 O SER A 284 -18.522 -44.726 34.302 1.00 61.21 O +ATOM 2275 CB SER A 284 -15.905 -46.223 33.654 1.00 56.10 C +ATOM 2276 OG SER A 284 -14.761 -46.503 32.872 1.00 58.43 O +ATOM 5280 H SER A 284 -16.708 -43.824 32.495 1.00 20.00 H +ATOM 5281 HA SER A 284 -17.258 -46.731 32.067 1.00 20.00 H +ATOM 5282 HB2 SER A 284 -15.694 -45.364 34.308 1.00 20.00 H +ATOM 5283 HB3 SER A 284 -16.145 -47.102 34.270 1.00 20.00 H +ATOM 5284 HG SER A 284 -13.980 -46.248 33.349 1.00 20.00 H +ATOM 2277 N LEU A 285 -19.255 -46.710 33.507 1.00 56.92 N +ATOM 2278 CA LEU A 285 -20.383 -46.854 34.414 1.00 53.83 C +ATOM 2279 C LEU A 285 -20.166 -48.109 35.246 1.00 53.70 C +ATOM 2280 O LEU A 285 -19.916 -49.186 34.692 1.00 53.80 O +ATOM 2281 CB LEU A 285 -21.711 -46.957 33.656 1.00 53.38 C +ATOM 2282 CG LEU A 285 -22.094 -45.914 32.604 1.00 54.87 C +ATOM 2283 CD1 LEU A 285 -23.488 -46.208 32.057 1.00 53.32 C +ATOM 2284 CD2 LEU A 285 -22.024 -44.505 33.171 1.00 55.18 C +ATOM 5285 H LEU A 285 -19.146 -47.383 32.775 1.00 20.00 H +ATOM 5286 HA LEU A 285 -20.429 -45.986 35.088 1.00 20.00 H +ATOM 5287 HB2 LEU A 285 -21.706 -47.931 33.145 1.00 20.00 H +ATOM 5288 HB3 LEU A 285 -22.507 -46.945 34.415 1.00 20.00 H +ATOM 5289 HG LEU A 285 -21.377 -45.987 31.773 1.00 20.00 H +ATOM 5290 HD11 LEU A 285 -23.753 -45.453 31.302 1.00 20.00 H +ATOM 5291 HD12 LEU A 285 -23.498 -47.207 31.596 1.00 20.00 H +ATOM 5292 HD13 LEU A 285 -24.218 -46.177 32.879 1.00 20.00 H +ATOM 5293 HD21 LEU A 285 -22.304 -43.781 32.392 1.00 20.00 H +ATOM 5294 HD22 LEU A 285 -22.718 -44.417 34.020 1.00 20.00 H +ATOM 5295 HD23 LEU A 285 -20.999 -44.298 33.512 1.00 20.00 H +ATOM 2285 N TYR A 286 -20.245 -47.967 36.565 1.00 53.50 N +ATOM 2286 CA TYR A 286 -20.219 -49.102 37.478 1.00 52.35 C +ATOM 2287 C TYR A 286 -21.652 -49.555 37.731 1.00 53.02 C +ATOM 2288 O TYR A 286 -22.504 -48.744 38.110 1.00 57.15 O +ATOM 2289 CB TYR A 286 -19.546 -48.742 38.804 1.00 50.55 C +ATOM 2290 CG TYR A 286 -18.039 -48.573 38.745 1.00 51.48 C +ATOM 2291 CD1 TYR A 286 -17.466 -47.484 38.106 1.00 51.57 C +ATOM 2292 CD2 TYR A 286 -17.191 -49.490 39.356 1.00 53.14 C +ATOM 2293 CE1 TYR A 286 -16.088 -47.318 38.059 1.00 48.74 C +ATOM 2294 CE2 TYR A 286 -15.808 -49.334 39.317 1.00 49.36 C +ATOM 2295 CZ TYR A 286 -15.264 -48.245 38.666 1.00 49.03 C +ATOM 2296 OH TYR A 286 -13.898 -48.072 38.616 1.00 50.76 O +ATOM 5296 H TYR A 286 -20.325 -47.046 36.945 1.00 20.00 H +ATOM 5297 HA TYR A 286 -19.664 -49.932 37.017 1.00 20.00 H +ATOM 5298 HB2 TYR A 286 -19.980 -47.796 39.159 1.00 20.00 H +ATOM 5299 HB3 TYR A 286 -19.770 -49.541 39.526 1.00 20.00 H +ATOM 5300 HD1 TYR A 286 -18.104 -46.750 37.636 1.00 20.00 H +ATOM 5301 HD2 TYR A 286 -17.614 -50.340 39.871 1.00 20.00 H +ATOM 5302 HE1 TYR A 286 -15.662 -46.466 37.549 1.00 20.00 H +ATOM 5303 HE2 TYR A 286 -15.165 -50.060 39.793 1.00 20.00 H +ATOM 5304 HH TYR A 286 -13.696 -47.144 38.610 1.00 20.00 H +ATOM 2297 N LEU A 287 -21.916 -50.841 37.526 1.00 49.54 N +ATOM 2298 CA LEU A 287 -23.239 -51.405 37.744 1.00 55.89 C +ATOM 2299 C LEU A 287 -23.231 -52.320 38.961 1.00 60.93 C +ATOM 2300 O LEU A 287 -22.222 -52.962 39.269 1.00 50.25 O +ATOM 2301 CB LEU A 287 -23.719 -52.185 36.516 1.00 53.36 C +ATOM 2302 CG LEU A 287 -23.780 -51.380 35.218 1.00 55.57 C +ATOM 2303 CD1 LEU A 287 -23.997 -52.298 34.030 1.00 56.44 C +ATOM 2304 CD2 LEU A 287 -24.870 -50.321 35.293 1.00 61.83 C +ATOM 5305 H LEU A 287 -21.181 -51.441 37.211 1.00 20.00 H +ATOM 5306 HA LEU A 287 -23.952 -50.589 37.931 1.00 20.00 H +ATOM 5307 HB2 LEU A 287 -23.033 -53.031 36.360 1.00 20.00 H +ATOM 5308 HB3 LEU A 287 -24.729 -52.566 36.728 1.00 20.00 H +ATOM 5309 HG LEU A 287 -22.814 -50.870 35.087 1.00 20.00 H +ATOM 5310 HD11 LEU A 287 -24.038 -51.701 33.107 1.00 20.00 H +ATOM 5311 HD12 LEU A 287 -23.166 -53.016 33.965 1.00 20.00 H +ATOM 5312 HD13 LEU A 287 -24.944 -52.843 34.156 1.00 20.00 H +ATOM 5313 HD21 LEU A 287 -24.897 -49.754 34.351 1.00 20.00 H +ATOM 5314 HD22 LEU A 287 -25.843 -50.807 35.456 1.00 20.00 H +ATOM 5315 HD23 LEU A 287 -24.658 -49.636 36.127 1.00 20.00 H +ATOM 2305 N MET A 288 -24.372 -52.377 39.645 1.00 64.28 N +ATOM 2306 CA MET A 288 -24.508 -53.248 40.806 1.00 62.60 C +ATOM 2307 C MET A 288 -24.302 -54.705 40.404 1.00 56.34 C +ATOM 2308 O MET A 288 -24.785 -55.155 39.362 1.00 49.67 O +ATOM 2309 CB MET A 288 -25.886 -53.061 41.446 1.00 63.25 C +ATOM 2310 CG MET A 288 -26.148 -53.956 42.650 1.00 65.55 C +ATOM 2311 SD MET A 288 -27.869 -53.946 43.193 1.00 68.30 S +ATOM 2312 CE MET A 288 -27.919 -52.484 44.230 1.00 60.12 C +ATOM 5316 H MET A 288 -25.147 -51.814 39.358 1.00 20.00 H +ATOM 5317 HA MET A 288 -23.743 -52.982 41.550 1.00 20.00 H +ATOM 5318 HB2 MET A 288 -25.975 -52.014 41.770 1.00 20.00 H +ATOM 5319 HB3 MET A 288 -26.651 -53.276 40.685 1.00 20.00 H +ATOM 5320 HG2 MET A 288 -25.873 -54.987 42.384 1.00 20.00 H +ATOM 5321 HG3 MET A 288 -25.518 -53.612 43.483 1.00 20.00 H +ATOM 5322 HE1 MET A 288 -28.955 -52.295 44.548 1.00 20.00 H +ATOM 5323 HE2 MET A 288 -27.286 -52.641 45.116 1.00 20.00 H +ATOM 5324 HE3 MET A 288 -27.546 -51.619 43.662 1.00 20.00 H +ATOM 2313 N GLY A 289 -23.553 -55.441 41.228 1.00 53.49 N +ATOM 2314 CA GLY A 289 -23.248 -56.826 40.943 1.00 53.48 C +ATOM 2315 C GLY A 289 -24.296 -57.767 41.507 1.00 53.65 C +ATOM 2316 O GLY A 289 -25.298 -57.356 42.092 1.00 56.40 O +ATOM 5325 H GLY A 289 -23.194 -55.025 42.063 1.00 20.00 H +ATOM 5326 HA2 GLY A 289 -23.199 -56.962 39.853 1.00 20.00 H +ATOM 5327 HA3 GLY A 289 -22.273 -57.074 41.387 1.00 20.00 H +ATOM 2317 N GLU A 290 -24.049 -59.066 41.317 1.00 53.70 N +ATOM 2318 CA GLU A 290 -24.965 -60.071 41.846 1.00 56.69 C +ATOM 2319 C GLU A 290 -24.635 -60.440 43.288 1.00 61.02 C +ATOM 2320 O GLU A 290 -25.520 -60.877 44.032 1.00 61.93 O +ATOM 2321 CB GLU A 290 -24.956 -61.317 40.956 1.00 60.53 C +ATOM 2322 CG GLU A 290 -25.664 -61.122 39.618 1.00 58.97 C +ATOM 2323 CD GLU A 290 -26.433 -62.354 39.169 1.00 66.66 C +ATOM 2324 OE1 GLU A 290 -25.827 -63.237 38.527 1.00 67.84 O +ATOM 2325 OE2 GLU A 290 -27.644 -62.441 39.464 1.00 67.14 O +ATOM 5328 H GLU A 290 -23.235 -59.350 40.811 1.00 20.00 H +ATOM 5329 HA GLU A 290 -25.984 -59.658 41.831 1.00 20.00 H +ATOM 5330 HB2 GLU A 290 -23.910 -61.595 40.758 1.00 20.00 H +ATOM 5331 HB3 GLU A 290 -25.456 -62.134 41.497 1.00 20.00 H +ATOM 5332 HG2 GLU A 290 -26.370 -60.284 39.714 1.00 20.00 H +ATOM 5333 HG3 GLU A 290 -24.910 -60.881 38.854 1.00 20.00 H +ATOM 2326 N VAL A 291 -23.393 -60.252 43.700 1.00 60.55 N +ATOM 2327 CA VAL A 291 -22.952 -60.555 45.055 1.00 59.80 C +ATOM 2328 C VAL A 291 -23.043 -59.290 45.893 1.00 64.01 C +ATOM 2329 O VAL A 291 -22.949 -58.168 45.380 1.00 68.63 O +ATOM 2330 CB VAL A 291 -21.522 -61.143 45.029 1.00 59.32 C +ATOM 2331 CG1 VAL A 291 -20.898 -61.188 46.417 1.00 59.75 C +ATOM 2332 CG2 VAL A 291 -21.544 -62.534 44.422 1.00 60.89 C +ATOM 5334 H VAL A 291 -22.726 -59.885 43.052 1.00 20.00 H +ATOM 5335 HA VAL A 291 -23.622 -61.309 45.493 1.00 20.00 H +ATOM 5336 HB VAL A 291 -20.900 -60.497 44.392 1.00 20.00 H +ATOM 5337 HG11 VAL A 291 -19.885 -61.612 46.351 1.00 20.00 H +ATOM 5338 HG12 VAL A 291 -20.843 -60.169 46.827 1.00 20.00 H +ATOM 5339 HG13 VAL A 291 -21.515 -61.816 47.076 1.00 20.00 H +ATOM 5340 HG21 VAL A 291 -20.524 -62.944 44.407 1.00 20.00 H +ATOM 5341 HG22 VAL A 291 -22.193 -63.187 45.025 1.00 20.00 H +ATOM 5342 HG23 VAL A 291 -21.932 -62.479 43.394 1.00 20.00 H +ATOM 2333 N THR A 292 -23.265 -59.472 47.194 1.00 64.78 N +ATOM 2334 CA THR A 292 -23.288 -58.349 48.118 1.00 65.69 C +ATOM 2335 C THR A 292 -21.973 -57.582 48.063 1.00 62.58 C +ATOM 2336 O THR A 292 -20.889 -58.174 48.117 1.00 68.64 O +ATOM 2337 CB THR A 292 -23.544 -58.847 49.538 1.00 68.04 C +ATOM 2338 OG1 THR A 292 -24.572 -59.846 49.521 1.00 70.84 O +ATOM 2339 CG2 THR A 292 -23.981 -57.697 50.427 1.00 69.26 C +ATOM 5343 H THR A 292 -23.419 -60.397 47.541 1.00 20.00 H +ATOM 5344 HA THR A 292 -24.102 -57.664 47.839 1.00 20.00 H +ATOM 5345 HB THR A 292 -22.611 -59.272 49.938 1.00 20.00 H +ATOM 5346 HG1 THR A 292 -25.423 -59.425 49.500 1.00 20.00 H +ATOM 5347 HG21 THR A 292 -24.162 -58.069 51.446 1.00 20.00 H +ATOM 5348 HG22 THR A 292 -23.191 -56.932 50.451 1.00 20.00 H +ATOM 5349 HG23 THR A 292 -24.906 -57.256 50.028 1.00 20.00 H +ATOM 2340 N ASN A 293 -22.077 -56.256 47.946 1.00 56.82 N +ATOM 2341 CA ASN A 293 -20.936 -55.339 47.985 1.00 61.72 C +ATOM 2342 C ASN A 293 -19.976 -55.533 46.817 1.00 59.46 C +ATOM 2343 O ASN A 293 -18.795 -55.188 46.920 1.00 60.94 O +ATOM 2344 CB ASN A 293 -20.172 -55.451 49.312 1.00 61.64 C +ATOM 2345 CG ASN A 293 -21.016 -55.056 50.507 1.00 67.86 C +ATOM 2346 OD1 ASN A 293 -22.014 -54.347 50.375 1.00 68.76 O +ATOM 2347 ND2 ASN A 293 -20.610 -55.508 51.686 1.00 69.73 N +ATOM 5350 H ASN A 293 -22.990 -55.865 47.824 1.00 20.00 H +ATOM 5351 HA ASN A 293 -21.324 -54.312 47.921 1.00 20.00 H +ATOM 5352 HB2 ASN A 293 -19.843 -56.493 49.442 1.00 20.00 H +ATOM 5353 HB3 ASN A 293 -19.293 -54.792 49.269 1.00 20.00 H +ATOM 5354 HD21 ASN A 293 -21.121 -55.275 52.514 1.00 20.00 H +ATOM 5355 HD22 ASN A 293 -19.793 -56.082 51.747 1.00 20.00 H +ATOM 2348 N GLN A 294 -20.450 -56.084 45.707 1.00 57.89 N +ATOM 2349 CA GLN A 294 -19.644 -56.211 44.503 1.00 56.09 C +ATOM 2350 C GLN A 294 -20.287 -55.425 43.373 1.00 60.69 C +ATOM 2351 O GLN A 294 -21.512 -55.444 43.210 1.00 67.25 O +ATOM 2352 CB GLN A 294 -19.474 -57.676 44.081 1.00 53.73 C +ATOM 2353 CG GLN A 294 -18.304 -58.391 44.736 1.00 62.10 C +ATOM 2354 CD GLN A 294 -18.052 -59.756 44.122 1.00 65.39 C +ATOM 2355 OE1 GLN A 294 -18.475 -60.030 42.997 1.00 63.75 O +ATOM 2356 NE2 GLN A 294 -17.362 -60.619 44.858 1.00 66.91 N +ATOM 5356 H GLN A 294 -21.391 -56.423 45.698 1.00 20.00 H +ATOM 5357 HA GLN A 294 -18.645 -55.791 44.691 1.00 20.00 H +ATOM 5358 HB2 GLN A 294 -20.396 -58.217 44.341 1.00 20.00 H +ATOM 5359 HB3 GLN A 294 -19.327 -57.704 42.991 1.00 20.00 H +ATOM 5360 HG2 GLN A 294 -17.400 -57.776 44.616 1.00 20.00 H +ATOM 5361 HG3 GLN A 294 -18.521 -58.519 45.807 1.00 20.00 H +ATOM 5362 HE21 GLN A 294 -17.167 -61.534 44.504 1.00 20.00 H +ATOM 5363 HE22 GLN A 294 -17.038 -60.354 45.766 1.00 20.00 H +ATOM 2357 N SER A 295 -19.453 -54.725 42.606 1.00 53.69 N +ATOM 2358 CA SER A 295 -19.868 -54.093 41.366 1.00 50.26 C +ATOM 2359 C SER A 295 -18.875 -54.457 40.274 1.00 49.71 C +ATOM 2360 O SER A 295 -17.758 -54.909 40.541 1.00 60.86 O +ATOM 2361 CB SER A 295 -19.965 -52.563 41.501 1.00 51.38 C +ATOM 2362 OG SER A 295 -18.718 -52.000 41.875 1.00 48.47 O +ATOM 5364 H SER A 295 -18.501 -54.631 42.896 1.00 20.00 H +ATOM 5365 HA SER A 295 -20.858 -54.475 41.077 1.00 20.00 H +ATOM 5366 HB2 SER A 295 -20.276 -52.137 40.536 1.00 20.00 H +ATOM 5367 HB3 SER A 295 -20.714 -52.318 42.268 1.00 20.00 H +ATOM 5368 HG SER A 295 -18.438 -52.372 42.703 1.00 20.00 H +ATOM 2363 N PHE A 296 -19.308 -54.286 39.034 1.00 46.27 N +ATOM 2364 CA PHE A 296 -18.415 -54.327 37.891 1.00 45.27 C +ATOM 2365 C PHE A 296 -18.582 -53.016 37.140 1.00 47.97 C +ATOM 2366 O PHE A 296 -19.447 -52.202 37.465 1.00 53.02 O +ATOM 2367 CB PHE A 296 -18.692 -55.540 36.991 1.00 45.67 C +ATOM 2368 CG PHE A 296 -20.045 -55.522 36.342 1.00 47.70 C +ATOM 2369 CD1 PHE A 296 -21.165 -55.981 37.018 1.00 48.53 C +ATOM 2370 CD2 PHE A 296 -20.193 -55.060 35.047 1.00 51.17 C +ATOM 2371 CE1 PHE A 296 -22.410 -55.969 36.411 1.00 53.07 C +ATOM 2372 CE2 PHE A 296 -21.433 -55.048 34.435 1.00 54.34 C +ATOM 2373 CZ PHE A 296 -22.540 -55.501 35.118 1.00 53.19 C +ATOM 5369 H PHE A 296 -20.283 -54.123 38.880 1.00 20.00 H +ATOM 5370 HA PHE A 296 -17.376 -54.393 38.245 1.00 20.00 H +ATOM 5371 HB2 PHE A 296 -17.929 -55.565 36.199 1.00 20.00 H +ATOM 5372 HB3 PHE A 296 -18.614 -56.450 37.604 1.00 20.00 H +ATOM 5373 HD1 PHE A 296 -21.066 -56.352 38.028 1.00 20.00 H +ATOM 5374 HD2 PHE A 296 -19.329 -54.704 34.506 1.00 20.00 H +ATOM 5375 HE1 PHE A 296 -23.277 -56.325 36.947 1.00 20.00 H +ATOM 5376 HE2 PHE A 296 -21.533 -54.684 33.423 1.00 20.00 H +ATOM 5377 HZ PHE A 296 -23.510 -55.490 34.643 1.00 20.00 H +ATOM 2374 N ARG A 297 -17.735 -52.792 36.144 1.00 48.94 N +ATOM 2375 CA ARG A 297 -17.786 -51.558 35.378 1.00 51.49 C +ATOM 2376 C ARG A 297 -17.650 -51.862 33.897 1.00 50.02 C +ATOM 2377 O ARG A 297 -16.902 -52.754 33.490 1.00 48.89 O +ATOM 2378 CB ARG A 297 -16.697 -50.561 35.815 1.00 54.55 C +ATOM 2379 CG ARG A 297 -15.402 -50.650 35.031 1.00 54.74 C +ATOM 2380 CD ARG A 297 -14.325 -49.773 35.618 1.00 57.18 C +ATOM 2381 NE ARG A 297 -13.000 -50.173 35.158 1.00 56.09 N +ATOM 2382 CZ ARG A 297 -11.893 -50.024 35.878 1.00 54.77 C +ATOM 2383 NH1 ARG A 297 -11.959 -49.488 37.091 1.00 50.70 N +ATOM 2384 NH2 ARG A 297 -10.726 -50.422 35.392 1.00 58.20 N +ATOM 5378 H ARG A 297 -17.050 -53.484 35.916 1.00 20.00 H +ATOM 5379 HA ARG A 297 -18.763 -51.079 35.539 1.00 20.00 H +ATOM 5380 HB2 ARG A 297 -17.098 -49.543 35.699 1.00 20.00 H +ATOM 5381 HB3 ARG A 297 -16.469 -50.746 36.875 1.00 20.00 H +ATOM 5382 HG2 ARG A 297 -15.054 -51.693 35.038 1.00 20.00 H +ATOM 5383 HG3 ARG A 297 -15.592 -50.334 33.995 1.00 20.00 H +ATOM 5384 HD2 ARG A 297 -14.509 -48.731 35.316 1.00 20.00 H +ATOM 5385 HD3 ARG A 297 -14.361 -49.849 36.715 1.00 20.00 H +ATOM 5386 HE ARG A 297 -12.920 -50.583 34.249 1.00 20.00 H +ATOM 5387 HH11 ARG A 297 -11.128 -49.385 37.638 1.00 20.00 H +ATOM 5388 HH12 ARG A 297 -12.840 -49.188 37.458 1.00 20.00 H +ATOM 5389 HH21 ARG A 297 -9.895 -50.319 35.939 1.00 20.00 H +ATOM 5390 HH22 ARG A 297 -10.676 -50.826 34.479 1.00 20.00 H +ATOM 2385 N ILE A 298 -18.405 -51.115 33.102 1.00 50.24 N +ATOM 2386 CA ILE A 298 -18.337 -51.169 31.651 1.00 51.83 C +ATOM 2387 C ILE A 298 -17.792 -49.835 31.167 1.00 52.39 C +ATOM 2388 O ILE A 298 -18.126 -48.778 31.715 1.00 53.04 O +ATOM 2389 CB ILE A 298 -19.713 -51.481 31.033 1.00 49.37 C +ATOM 2390 CG1 ILE A 298 -20.708 -50.368 31.352 1.00 55.36 C +ATOM 2391 CG2 ILE A 298 -20.237 -52.806 31.562 1.00 47.01 C +ATOM 2392 CD1 ILE A 298 -22.098 -50.636 30.839 1.00 53.17 C +ATOM 5391 H ILE A 298 -19.055 -50.482 33.523 1.00 20.00 H +ATOM 5392 HA ILE A 298 -17.637 -51.962 31.348 1.00 20.00 H +ATOM 5393 HB ILE A 298 -19.600 -51.553 29.941 1.00 20.00 H +ATOM 5394 HG12 ILE A 298 -20.758 -50.249 32.444 1.00 20.00 H +ATOM 5395 HG13 ILE A 298 -20.344 -49.435 30.897 1.00 20.00 H +ATOM 5396 HG21 ILE A 298 -21.219 -53.018 31.114 1.00 20.00 H +ATOM 5397 HG22 ILE A 298 -19.533 -53.610 31.299 1.00 20.00 H +ATOM 5398 HG23 ILE A 298 -20.338 -52.750 32.656 1.00 20.00 H +ATOM 5399 HD11 ILE A 298 -22.756 -49.796 31.105 1.00 20.00 H +ATOM 5400 HD12 ILE A 298 -22.070 -50.748 29.745 1.00 20.00 H +ATOM 5401 HD13 ILE A 298 -22.484 -51.561 31.292 1.00 20.00 H +ATOM 2393 N THR A 299 -16.940 -49.885 30.150 1.00 52.39 N +ATOM 2394 CA THR A 299 -16.202 -48.715 29.699 1.00 53.45 C +ATOM 2395 C THR A 299 -16.342 -48.592 28.193 1.00 52.56 C +ATOM 2396 O THR A 299 -16.020 -49.532 27.461 1.00 49.21 O +ATOM 2397 CB THR A 299 -14.726 -48.817 30.097 1.00 53.65 C +ATOM 2398 OG1 THR A 299 -14.616 -48.787 31.525 1.00 51.14 O +ATOM 2399 CG2 THR A 299 -13.929 -47.675 29.501 1.00 54.47 C +ATOM 5402 H THR A 299 -16.801 -50.756 29.678 1.00 20.00 H +ATOM 5403 HA THR A 299 -16.626 -47.813 30.165 1.00 20.00 H +ATOM 5404 HB THR A 299 -14.325 -49.766 29.712 1.00 20.00 H +ATOM 5405 HG1 THR A 299 -14.800 -47.909 31.839 1.00 20.00 H +ATOM 5406 HG21 THR A 299 -12.874 -47.768 29.799 1.00 20.00 H +ATOM 5407 HG22 THR A 299 -14.004 -47.709 28.404 1.00 20.00 H +ATOM 5408 HG23 THR A 299 -14.330 -46.718 29.867 1.00 20.00 H +ATOM 2400 N ILE A 300 -16.824 -47.443 27.734 1.00 53.94 N +ATOM 2401 CA ILE A 300 -16.959 -47.179 26.311 1.00 55.54 C +ATOM 2402 C ILE A 300 -15.936 -46.131 25.901 1.00 56.27 C +ATOM 2403 O ILE A 300 -15.350 -45.425 26.727 1.00 55.31 O +ATOM 2404 CB ILE A 300 -18.379 -46.725 25.925 1.00 57.32 C +ATOM 2405 CG1 ILE A 300 -18.714 -45.410 26.626 1.00 57.79 C +ATOM 2406 CG2 ILE A 300 -19.394 -47.803 26.262 1.00 55.73 C +ATOM 2407 CD1 ILE A 300 -19.881 -44.681 26.008 1.00 53.87 C +ATOM 5409 H ILE A 300 -17.102 -46.738 28.387 1.00 20.00 H +ATOM 5410 HA ILE A 300 -16.740 -48.103 25.756 1.00 20.00 H +ATOM 5411 HB ILE A 300 -18.401 -46.554 24.839 1.00 20.00 H +ATOM 5412 HG12 ILE A 300 -18.956 -45.627 27.677 1.00 20.00 H +ATOM 5413 HG13 ILE A 300 -17.831 -44.756 26.580 1.00 20.00 H +ATOM 5414 HG21 ILE A 300 -20.400 -47.461 25.979 1.00 20.00 H +ATOM 5415 HG22 ILE A 300 -19.150 -48.722 25.708 1.00 20.00 H +ATOM 5416 HG23 ILE A 300 -19.366 -48.008 27.342 1.00 20.00 H +ATOM 5417 HD11 ILE A 300 -20.065 -43.748 26.560 1.00 20.00 H +ATOM 5418 HD12 ILE A 300 -19.652 -44.446 24.958 1.00 20.00 H +ATOM 5419 HD13 ILE A 300 -20.777 -45.317 26.055 1.00 20.00 H +ATOM 2408 N LEU A 301 -15.738 -46.029 24.599 1.00 54.78 N +ATOM 2409 CA LEU A 301 -14.741 -45.186 23.970 1.00 54.36 C +ATOM 2410 C LEU A 301 -15.391 -44.043 23.209 1.00 54.55 C +ATOM 2411 O LEU A 301 -16.620 -44.029 22.997 1.00 51.49 O +ATOM 2412 CB LEU A 301 -13.880 -46.024 23.015 1.00 54.22 C +ATOM 2413 CG LEU A 301 -13.343 -47.364 23.522 1.00 52.56 C +ATOM 2414 CD1 LEU A 301 -12.500 -48.019 22.443 1.00 50.61 C +ATOM 2415 CD2 LEU A 301 -12.539 -47.191 24.800 1.00 49.12 C +ATOM 5420 H LEU A 301 -16.322 -46.577 24.000 1.00 20.00 H +ATOM 5421 HA LEU A 301 -14.084 -44.760 24.742 1.00 20.00 H +ATOM 5422 HB2 LEU A 301 -14.489 -46.232 22.123 1.00 20.00 H +ATOM 5423 HB3 LEU A 301 -13.012 -45.410 22.732 1.00 20.00 H +ATOM 5424 HG LEU A 301 -14.200 -48.019 23.738 1.00 20.00 H +ATOM 5425 HD11 LEU A 301 -12.116 -48.982 22.811 1.00 20.00 H +ATOM 5426 HD12 LEU A 301 -13.117 -48.188 21.548 1.00 20.00 H +ATOM 5427 HD13 LEU A 301 -11.656 -47.361 22.187 1.00 20.00 H +ATOM 5428 HD21 LEU A 301 -12.169 -48.171 25.136 1.00 20.00 H +ATOM 5429 HD22 LEU A 301 -11.686 -46.523 24.609 1.00 20.00 H +ATOM 5430 HD23 LEU A 301 -13.180 -46.754 25.580 1.00 20.00 H +ATOM 2416 N PRO A 302 -14.621 -43.040 22.779 1.00 55.58 N +ATOM 2417 CA PRO A 302 -15.173 -42.024 21.875 1.00 54.96 C +ATOM 2418 C PRO A 302 -15.669 -42.594 20.562 1.00 55.94 C +ATOM 2419 O PRO A 302 -16.489 -41.950 19.898 1.00 57.71 O +ATOM 2420 CB PRO A 302 -14.001 -41.055 21.659 1.00 55.16 C +ATOM 2421 CG PRO A 302 -12.784 -41.802 22.103 1.00 52.02 C +ATOM 2422 CD PRO A 302 -13.246 -42.701 23.199 1.00 53.78 C +ATOM 5431 HA PRO A 302 -15.995 -41.487 22.372 1.00 20.00 H +ATOM 5432 HB2 PRO A 302 -13.919 -40.781 20.597 1.00 20.00 H +ATOM 5433 HB3 PRO A 302 -14.137 -40.146 22.263 1.00 20.00 H +ATOM 5434 HG2 PRO A 302 -12.370 -42.391 21.271 1.00 20.00 H +ATOM 5435 HG3 PRO A 302 -12.019 -41.104 22.475 1.00 20.00 H +ATOM 5436 HD2 PRO A 302 -13.244 -42.180 24.168 1.00 20.00 H +ATOM 5437 HD3 PRO A 302 -12.618 -43.601 23.266 1.00 20.00 H +ATOM 2423 N GLN A 303 -15.198 -43.775 20.157 1.00 53.72 N +ATOM 2424 CA GLN A 303 -15.765 -44.421 18.981 1.00 52.19 C +ATOM 2425 C GLN A 303 -17.232 -44.776 19.181 1.00 51.15 C +ATOM 2426 O GLN A 303 -17.951 -44.976 18.196 1.00 48.87 O +ATOM 2427 CB GLN A 303 -14.962 -45.671 18.623 1.00 52.23 C +ATOM 2428 CG GLN A 303 -13.648 -45.379 17.925 1.00 54.38 C +ATOM 2429 CD GLN A 303 -12.472 -45.266 18.881 1.00 50.42 C +ATOM 2430 OE1 GLN A 303 -12.641 -45.023 20.075 1.00 52.29 O +ATOM 2431 NE2 GLN A 303 -11.270 -45.458 18.354 1.00 45.16 N +ATOM 5438 H GLN A 303 -14.456 -44.217 20.661 1.00 20.00 H +ATOM 5439 HA GLN A 303 -15.700 -43.725 18.131 1.00 20.00 H +ATOM 5440 HB2 GLN A 303 -14.746 -46.221 19.551 1.00 20.00 H +ATOM 5441 HB3 GLN A 303 -15.575 -46.298 17.959 1.00 20.00 H +ATOM 5442 HG2 GLN A 303 -13.443 -46.192 17.213 1.00 20.00 H +ATOM 5443 HG3 GLN A 303 -13.746 -44.429 17.379 1.00 20.00 H +ATOM 5444 HE21 GLN A 303 -10.456 -45.408 18.933 1.00 20.00 H +ATOM 5445 HE22 GLN A 303 -11.177 -45.653 17.378 1.00 20.00 H +ATOM 2432 N GLN A 304 -17.689 -44.854 20.431 1.00 50.35 N +ATOM 2433 CA GLN A 304 -19.089 -45.109 20.736 1.00 50.06 C +ATOM 2434 C GLN A 304 -19.902 -43.824 20.844 1.00 55.92 C +ATOM 2435 O GLN A 304 -21.020 -43.753 20.325 1.00 55.14 O +ATOM 2436 CB GLN A 304 -19.214 -45.913 22.035 1.00 50.62 C +ATOM 2437 CG GLN A 304 -19.086 -47.416 21.855 1.00 50.27 C +ATOM 2438 CD GLN A 304 -17.661 -47.855 21.591 1.00 51.32 C +ATOM 2439 OE1 GLN A 304 -16.768 -47.633 22.410 1.00 49.51 O +ATOM 2440 NE2 GLN A 304 -17.440 -48.482 20.443 1.00 48.73 N +ATOM 5446 H GLN A 304 -17.046 -44.733 21.187 1.00 20.00 H +ATOM 5447 HA GLN A 304 -19.522 -45.714 19.925 1.00 20.00 H +ATOM 5448 HB2 GLN A 304 -18.424 -45.580 22.724 1.00 20.00 H +ATOM 5449 HB3 GLN A 304 -20.199 -45.702 22.478 1.00 20.00 H +ATOM 5450 HG2 GLN A 304 -19.443 -47.911 22.770 1.00 20.00 H +ATOM 5451 HG3 GLN A 304 -19.712 -47.723 21.004 1.00 20.00 H +ATOM 5452 HE21 GLN A 304 -16.518 -48.795 20.214 1.00 20.00 H +ATOM 5453 HE22 GLN A 304 -18.195 -48.641 19.807 1.00 20.00 H +ATOM 2441 N TYR A 305 -19.373 -42.801 21.513 1.00 52.83 N +ATOM 2442 CA TYR A 305 -20.181 -41.611 21.750 1.00 54.05 C +ATOM 2443 C TYR A 305 -19.926 -40.487 20.753 1.00 55.00 C +ATOM 2444 O TYR A 305 -20.612 -39.462 20.818 1.00 56.65 O +ATOM 2445 CB TYR A 305 -20.008 -41.105 23.196 1.00 55.36 C +ATOM 2446 CG TYR A 305 -18.637 -40.618 23.633 1.00 56.09 C +ATOM 2447 CD1 TYR A 305 -18.187 -39.347 23.301 1.00 55.52 C +ATOM 2448 CD2 TYR A 305 -17.831 -41.399 24.453 1.00 55.79 C +ATOM 2449 CE1 TYR A 305 -16.948 -38.888 23.732 1.00 61.67 C +ATOM 2450 CE2 TYR A 305 -16.595 -40.948 24.889 1.00 58.00 C +ATOM 2451 CZ TYR A 305 -16.159 -39.693 24.525 1.00 60.23 C +ATOM 2452 OH TYR A 305 -14.932 -39.246 24.958 1.00 61.81 O +ATOM 5454 H TYR A 305 -18.432 -42.849 21.849 1.00 20.00 H +ATOM 5455 HA TYR A 305 -21.237 -41.899 21.642 1.00 20.00 H +ATOM 5456 HB2 TYR A 305 -20.709 -40.269 23.334 1.00 20.00 H +ATOM 5457 HB3 TYR A 305 -20.288 -41.932 23.865 1.00 20.00 H +ATOM 5458 HD1 TYR A 305 -18.810 -38.704 22.698 1.00 20.00 H +ATOM 5459 HD2 TYR A 305 -18.175 -42.377 24.757 1.00 20.00 H +ATOM 5460 HE1 TYR A 305 -16.605 -37.904 23.447 1.00 20.00 H +ATOM 5461 HE2 TYR A 305 -15.976 -41.578 25.511 1.00 20.00 H +ATOM 5462 HH TYR A 305 -14.497 -39.936 25.445 1.00 20.00 H +ATOM 2453 N LEU A 306 -18.976 -40.650 19.838 1.00 54.44 N +ATOM 2454 CA LEU A 306 -18.840 -39.769 18.683 1.00 58.90 C +ATOM 2455 C LEU A 306 -19.411 -40.523 17.489 1.00 60.82 C +ATOM 2456 O LEU A 306 -18.811 -41.493 17.016 1.00 56.78 O +ATOM 2457 CB LEU A 306 -17.385 -39.366 18.446 1.00 54.70 C +ATOM 2458 CG LEU A 306 -16.692 -38.558 19.544 1.00 56.92 C +ATOM 2459 CD1 LEU A 306 -15.243 -38.316 19.158 1.00 60.47 C +ATOM 2460 CD2 LEU A 306 -17.415 -37.242 19.792 1.00 53.91 C +ATOM 5463 H LEU A 306 -18.330 -41.405 19.945 1.00 20.00 H +ATOM 5464 HA LEU A 306 -19.436 -38.858 18.843 1.00 20.00 H +ATOM 5465 HB2 LEU A 306 -16.806 -40.290 18.301 1.00 20.00 H +ATOM 5466 HB3 LEU A 306 -17.355 -38.765 17.525 1.00 20.00 H +ATOM 5467 HG LEU A 306 -16.712 -39.147 20.473 1.00 20.00 H +ATOM 5468 HD11 LEU A 306 -14.745 -37.735 19.948 1.00 20.00 H +ATOM 5469 HD12 LEU A 306 -14.730 -39.281 19.035 1.00 20.00 H +ATOM 5470 HD13 LEU A 306 -15.204 -37.757 18.212 1.00 20.00 H +ATOM 5471 HD21 LEU A 306 -16.897 -36.682 20.584 1.00 20.00 H +ATOM 5472 HD22 LEU A 306 -17.421 -36.647 18.867 1.00 20.00 H +ATOM 5473 HD23 LEU A 306 -18.450 -37.445 20.104 1.00 20.00 H +ATOM 2461 N ARG A 307 -20.578 -40.093 17.015 1.00 62.62 N +ATOM 2462 CA ARG A 307 -21.230 -40.960 16.043 1.00 59.89 C +ATOM 2463 C ARG A 307 -21.058 -40.419 14.637 1.00 60.35 C +ATOM 2464 O ARG A 307 -21.301 -39.228 14.398 1.00 66.40 O +ATOM 2465 CB ARG A 307 -22.709 -41.123 16.377 1.00 60.43 C +ATOM 2466 CG ARG A 307 -22.912 -41.622 17.792 1.00 64.07 C +ATOM 2467 CD ARG A 307 -24.327 -42.080 18.043 1.00 74.57 C +ATOM 2468 NE ARG A 307 -24.696 -43.259 17.268 1.00 76.43 N +ATOM 2469 CZ ARG A 307 -24.293 -44.496 17.544 1.00 72.62 C +ATOM 2470 NH1 ARG A 307 -24.696 -45.503 16.783 1.00 66.58 N +ATOM 2471 NH2 ARG A 307 -23.479 -44.729 18.567 1.00 73.62 N +ATOM 5474 H ARG A 307 -20.983 -39.227 17.309 1.00 20.00 H +ATOM 5475 HA ARG A 307 -20.762 -41.954 16.085 1.00 20.00 H +ATOM 5476 HB2 ARG A 307 -23.209 -40.149 16.267 1.00 20.00 H +ATOM 5477 HB3 ARG A 307 -23.155 -41.845 15.677 1.00 20.00 H +ATOM 5478 HG2 ARG A 307 -22.230 -42.467 17.970 1.00 20.00 H +ATOM 5479 HG3 ARG A 307 -22.675 -40.807 18.491 1.00 20.00 H +ATOM 5480 HD2 ARG A 307 -24.433 -42.317 19.112 1.00 20.00 H +ATOM 5481 HD3 ARG A 307 -25.012 -41.260 17.779 1.00 20.00 H +ATOM 5482 HE ARG A 307 -25.292 -43.129 16.476 1.00 20.00 H +ATOM 5483 HH11 ARG A 307 -24.387 -46.433 16.980 1.00 20.00 H +ATOM 5484 HH12 ARG A 307 -25.309 -45.333 16.011 1.00 20.00 H +ATOM 5485 HH21 ARG A 307 -23.173 -45.661 18.760 1.00 20.00 H +ATOM 5486 HH22 ARG A 307 -23.172 -43.972 19.144 1.00 20.00 H +ATOM 2472 N PRO A 308 -20.646 -41.273 13.701 1.00 57.83 N +ATOM 2473 CA PRO A 308 -20.279 -40.794 12.363 1.00 60.59 C +ATOM 2474 C PRO A 308 -21.489 -40.353 11.558 1.00 59.51 C +ATOM 2475 O PRO A 308 -22.557 -40.966 11.613 1.00 57.34 O +ATOM 2476 CB PRO A 308 -19.603 -42.012 11.724 1.00 59.76 C +ATOM 2477 CG PRO A 308 -20.184 -43.178 12.446 1.00 60.87 C +ATOM 2478 CD PRO A 308 -20.435 -42.722 13.851 1.00 58.41 C +ATOM 5487 HA PRO A 308 -19.558 -39.967 12.434 1.00 20.00 H +ATOM 5488 HB2 PRO A 308 -19.832 -42.066 10.649 1.00 20.00 H +ATOM 5489 HB3 PRO A 308 -18.513 -41.971 11.865 1.00 20.00 H +ATOM 5490 HG2 PRO A 308 -21.127 -43.488 11.972 1.00 20.00 H +ATOM 5491 HG3 PRO A 308 -19.477 -44.020 12.440 1.00 20.00 H +ATOM 5492 HD2 PRO A 308 -21.327 -43.209 14.271 1.00 20.00 H +ATOM 5493 HD3 PRO A 308 -19.567 -42.930 14.494 1.00 20.00 H +ATOM 2479 N VAL A 309 -21.253 -39.194 10.862 1.00 66.42 N +ATOM 2480 CA VAL A 309 -22.249 -38.582 10.044 1.00 70.20 C +ATOM 2481 C VAL A 309 -22.006 -38.575 8.560 1.00 71.88 C +ATOM 2482 O VAL A 309 -20.966 -38.153 8.049 1.00 71.60 O +ATOM 2483 CB VAL A 309 -23.413 -37.893 10.661 1.00 69.50 C +ATOM 2484 CG1 VAL A 309 -24.171 -36.862 9.897 1.00 68.49 C +ATOM 2485 CG2 VAL A 309 -23.841 -38.164 12.077 1.00 67.59 C +ATOM 5494 H VAL A 309 -20.353 -38.765 10.930 1.00 20.00 H +ATOM 5495 HA VAL A 309 -22.811 -39.525 9.974 1.00 20.00 H +ATOM 5496 HB VAL A 309 -24.088 -38.679 10.293 1.00 20.00 H +ATOM 5497 HG11 VAL A 309 -24.989 -36.472 10.520 1.00 20.00 H +ATOM 5498 HG12 VAL A 309 -23.495 -36.039 9.622 1.00 20.00 H +ATOM 5499 HG13 VAL A 309 -24.588 -37.315 8.985 1.00 20.00 H +ATOM 5500 HG21 VAL A 309 -24.719 -37.546 12.319 1.00 20.00 H +ATOM 5501 HG22 VAL A 309 -24.101 -39.227 12.184 1.00 20.00 H +ATOM 5502 HG23 VAL A 309 -23.018 -37.916 12.763 1.00 20.00 H +ATOM 2486 N GLU A 310 -23.062 -39.100 7.843 0.00 99.99 N +ATOM 2487 CA GLU A 310 -22.932 -39.196 6.428 0.00 99.99 C +ATOM 2488 C GLU A 310 -23.132 -37.980 5.577 0.00 99.99 C +ATOM 2489 O GLU A 310 -24.128 -37.256 5.652 0.00 99.99 O +ATOM 2490 CB GLU A 310 -22.627 -40.527 5.795 0.00 99.99 C +ATOM 2491 CG GLU A 310 -21.160 -40.916 5.922 0.00 99.99 C +ATOM 2492 CD GLU A 310 -20.819 -41.467 7.288 0.00 99.99 C +ATOM 2493 OE1 GLU A 310 -21.747 -42.016 7.961 0.00 99.99 O +ATOM 2494 OE2 GLU A 310 -19.608 -41.331 7.646 0.00 99.99 O +ATOM 5503 H GLU A 310 -23.895 -39.404 8.304 0.00 20.00 H +ATOM 5504 HA GLU A 310 -21.857 -38.976 6.503 0.00 20.00 H +ATOM 5505 HB2 GLU A 310 -23.239 -41.299 6.285 0.00 20.00 H +ATOM 5506 HB3 GLU A 310 -22.886 -40.477 4.727 0.00 20.00 H +ATOM 5507 HG2 GLU A 310 -20.932 -41.682 5.167 0.00 20.00 H +ATOM 5508 HG3 GLU A 310 -20.542 -40.024 5.738 0.00 20.00 H +ATOM 2495 N ASP A 311 -22.044 -37.737 4.770 0.00 99.99 N +ATOM 2496 CA ASP A 311 -21.888 -36.527 4.018 0.00 99.99 C +ATOM 2497 C ASP A 311 -21.344 -36.656 2.615 0.00 99.99 C +ATOM 2498 O ASP A 311 -20.162 -36.960 2.404 0.00 99.99 O +ATOM 2499 CB ASP A 311 -22.077 -35.234 4.740 0.00 99.99 C +ATOM 2500 CG ASP A 311 -22.097 -33.981 3.927 0.00 99.99 C +ATOM 2501 OD1 ASP A 311 -22.781 -33.966 2.866 0.00 99.99 O +ATOM 2502 OD2 ASP A 311 -21.449 -32.994 4.416 0.00 99.99 O +ATOM 5509 H ASP A 311 -21.331 -38.435 4.705 0.00 20.00 H +ATOM 5510 HA ASP A 311 -22.932 -36.545 3.670 0.00 20.00 H +ATOM 5511 HB2 ASP A 311 -23.036 -35.293 5.276 0.00 20.00 H +ATOM 5512 HB3 ASP A 311 -21.257 -35.141 5.467 0.00 20.00 H +ATOM 2503 N VAL A 312 -22.275 -36.459 1.616 0.00 99.99 N +ATOM 2504 CA VAL A 312 -21.854 -36.466 0.244 0.00 99.99 C +ATOM 2505 C VAL A 312 -20.913 -35.414 -0.284 0.00 99.99 C +ATOM 2506 O VAL A 312 -19.948 -35.660 -1.018 0.00 99.99 O +ATOM 2507 CB VAL A 312 -22.399 -37.500 -0.673 0.00 99.99 C +ATOM 2508 CG1 VAL A 312 -23.800 -37.385 -1.179 0.00 99.99 C +ATOM 2509 CG2 VAL A 312 -21.543 -38.642 -1.119 0.00 99.99 C +ATOM 5513 H VAL A 312 -23.237 -36.313 1.847 0.00 20.00 H +ATOM 5514 HA VAL A 312 -21.004 -37.118 0.495 0.00 20.00 H +ATOM 5515 HB VAL A 312 -22.750 -38.089 0.187 0.00 20.00 H +ATOM 5516 HG11 VAL A 312 -24.023 -38.236 -1.840 0.00 20.00 H +ATOM 5517 HG12 VAL A 312 -24.498 -37.389 -0.329 0.00 20.00 H +ATOM 5518 HG13 VAL A 312 -23.911 -36.446 -1.741 0.00 20.00 H +ATOM 5519 HG21 VAL A 312 -22.121 -39.295 -1.789 0.00 20.00 H +ATOM 5520 HG22 VAL A 312 -20.663 -38.255 -1.654 0.00 20.00 H +ATOM 5521 HG23 VAL A 312 -21.213 -39.218 -0.241 0.00 20.00 H +ATOM 2510 N ALA A 313 -21.233 -34.145 0.139 0.00 99.99 N +ATOM 2511 CA ALA A 313 -20.252 -33.110 0.058 0.00 99.99 C +ATOM 2512 C ALA A 313 -19.091 -33.046 1.024 0.00 99.99 C +ATOM 2513 O ALA A 313 -18.207 -32.185 1.005 0.00 99.99 O +ATOM 2514 CB ALA A 313 -20.438 -32.027 -0.969 0.00 99.99 C +ATOM 5522 H ALA A 313 -22.145 -33.948 0.500 0.00 20.00 H +ATOM 5523 HA ALA A 313 -19.655 -33.704 -0.649 0.00 20.00 H +ATOM 5524 HB1 ALA A 313 -19.604 -31.312 -0.904 0.00 20.00 H +ATOM 5525 HB2 ALA A 313 -20.459 -32.474 -1.973 0.00 20.00 H +ATOM 5526 HB3 ALA A 313 -21.386 -31.502 -0.781 0.00 20.00 H +ATOM 2515 N THR A 314 -19.136 -34.072 1.944 0.00 99.99 N +ATOM 2516 CA THR A 314 -18.129 -34.288 2.926 0.00 99.99 C +ATOM 2517 C THR A 314 -17.043 -35.313 2.770 0.00 99.99 C +ATOM 2518 O THR A 314 -16.398 -35.757 3.729 0.00 99.99 O +ATOM 2519 CB THR A 314 -18.241 -33.601 4.236 0.00 99.99 C +ATOM 2520 OG1 THR A 314 -18.673 -34.333 5.352 0.00 99.99 O +ATOM 2521 CG2 THR A 314 -17.941 -32.144 4.416 0.00 99.99 C +ATOM 5527 H THR A 314 -19.916 -34.697 1.919 0.00 20.00 H +ATOM 5528 HA THR A 314 -17.493 -33.490 2.514 0.00 20.00 H +ATOM 5529 HB THR A 314 -17.195 -33.852 4.466 0.00 20.00 H +ATOM 5530 HG1 THR A 314 -19.493 -33.972 5.670 0.00 20.00 H +ATOM 5531 HG21 THR A 314 -18.094 -31.865 5.469 0.00 20.00 H +ATOM 5532 HG22 THR A 314 -16.897 -31.947 4.132 0.00 20.00 H +ATOM 5533 HG23 THR A 314 -18.612 -31.550 3.779 0.00 20.00 H +ATOM 2522 N SER A 315 -16.782 -35.679 1.469 1.00 98.19 N +ATOM 2523 CA SER A 315 -16.033 -36.876 1.222 1.00 93.06 C +ATOM 2524 C SER A 315 -14.640 -37.154 1.720 1.00 91.42 C +ATOM 2525 O SER A 315 -14.229 -38.296 1.985 1.00 92.16 O +ATOM 2526 CB SER A 315 -16.569 -37.882 0.248 1.00 92.45 C +ATOM 2527 OG SER A 315 -17.957 -38.141 0.490 0.00 92.60 O +ATOM 5534 H SER A 315 -17.110 -35.119 0.708 1.00 20.00 H +ATOM 5535 HA SER A 315 -16.490 -37.394 2.077 1.00 20.00 H +ATOM 5536 HB2 SER A 315 -16.449 -37.492 -0.774 1.00 20.00 H +ATOM 5537 HB3 SER A 315 -16.004 -38.820 0.351 1.00 20.00 H +ATOM 5538 HG SER A 315 -18.276 -37.554 1.166 0.00 20.00 H +ATOM 2528 N GLN A 316 -13.836 -36.034 1.773 1.00 89.06 N +ATOM 2529 CA GLN A 316 -12.474 -36.158 2.276 1.00 89.60 C +ATOM 2530 C GLN A 316 -12.370 -35.936 3.781 1.00 88.92 C +ATOM 2531 O GLN A 316 -11.256 -35.954 4.316 1.00 88.14 O +ATOM 2532 CB GLN A 316 -11.549 -35.179 1.540 1.00 90.37 C +ATOM 2533 CG GLN A 316 -11.384 -35.474 0.053 0.00 88.44 C +ATOM 2534 CD GLN A 316 -10.315 -34.612 -0.599 0.00 90.32 C +ATOM 2535 OE1 GLN A 316 -10.013 -33.515 -0.129 0.00 91.82 O +ATOM 2536 NE2 GLN A 316 -9.732 -35.112 -1.683 0.00 90.39 N +ATOM 5539 H GLN A 316 -14.184 -35.147 1.469 1.00 20.00 H +ATOM 5540 HA GLN A 316 -12.115 -37.176 2.064 1.00 20.00 H +ATOM 5541 HB2 GLN A 316 -11.964 -34.166 1.647 1.00 20.00 H +ATOM 5542 HB3 GLN A 316 -10.556 -35.221 2.012 1.00 20.00 H +ATOM 5543 HG2 GLN A 316 -11.106 -36.531 -0.068 0.00 20.00 H +ATOM 5544 HG3 GLN A 316 -12.343 -35.287 -0.452 0.00 20.00 H +ATOM 5545 HE21 GLN A 316 -9.017 -34.592 -2.151 0.00 20.00 H +ATOM 5546 HE22 GLN A 316 -10.008 -36.008 -2.031 0.00 20.00 H +ATOM 2537 N ASP A 317 -13.490 -35.737 4.472 1.00 83.89 N +ATOM 2538 CA ASP A 317 -13.507 -35.497 5.909 1.00 82.40 C +ATOM 2539 C ASP A 317 -14.390 -36.520 6.611 1.00 80.15 C +ATOM 2540 O ASP A 317 -15.423 -36.936 6.075 1.00 79.85 O +ATOM 2541 CB ASP A 317 -14.015 -34.086 6.235 1.00 82.17 C +ATOM 2542 CG ASP A 317 -12.974 -33.016 5.989 1.00 85.06 C +ATOM 2543 OD1 ASP A 317 -11.818 -33.362 5.665 1.00 85.32 O +ATOM 2544 OD2 ASP A 317 -13.318 -31.822 6.126 1.00 88.32 O +ATOM 5547 H ASP A 317 -14.361 -35.753 3.981 1.00 20.00 H +ATOM 5548 HA ASP A 317 -12.485 -35.593 6.304 1.00 20.00 H +ATOM 5549 HB2 ASP A 317 -14.892 -33.874 5.606 1.00 20.00 H +ATOM 5550 HB3 ASP A 317 -14.308 -34.054 7.295 1.00 20.00 H +ATOM 2545 N ASP A 318 -13.974 -36.927 7.810 1.00 78.66 N +ATOM 2546 CA ASP A 318 -14.811 -37.702 8.718 1.00 72.54 C +ATOM 2547 C ASP A 318 -15.424 -36.738 9.728 1.00 69.54 C +ATOM 2548 O ASP A 318 -14.700 -35.974 10.375 1.00 71.20 O +ATOM 2549 CB ASP A 318 -14.007 -38.788 9.438 1.00 72.59 C +ATOM 2550 CG ASP A 318 -13.371 -39.785 8.487 1.00 72.18 C +ATOM 2551 OD1 ASP A 318 -13.873 -39.948 7.354 1.00 73.77 O +ATOM 2552 OD2 ASP A 318 -12.369 -40.416 8.885 1.00 71.82 O +ATOM 5551 H ASP A 318 -13.047 -36.690 8.100 1.00 20.00 H +ATOM 5552 HA ASP A 318 -15.622 -38.183 8.152 1.00 20.00 H +ATOM 5553 HB2 ASP A 318 -13.211 -38.305 10.023 1.00 20.00 H +ATOM 5554 HB3 ASP A 318 -14.681 -39.332 10.116 1.00 20.00 H +ATOM 2553 N CYS A 319 -16.748 -36.764 9.857 1.00 67.56 N +ATOM 2554 CA CYS A 319 -17.465 -35.865 10.752 1.00 68.00 C +ATOM 2555 C CYS A 319 -18.319 -36.667 11.724 1.00 61.49 C +ATOM 2556 O CYS A 319 -18.741 -37.786 11.422 1.00 58.68 O +ATOM 2557 CB CYS A 319 -18.347 -34.883 9.972 1.00 77.68 C +ATOM 2558 SG CYS A 319 -17.466 -33.841 8.779 1.00 83.99 S +ATOM 5555 H CYS A 319 -17.271 -37.425 9.319 1.00 20.00 H +ATOM 5556 HA CYS A 319 -16.737 -35.282 11.335 1.00 20.00 H +ATOM 5557 HB2 CYS A 319 -19.103 -35.465 9.424 1.00 20.00 H +ATOM 5558 HB3 CYS A 319 -18.847 -34.224 10.697 1.00 20.00 H +ATOM 2559 N TYR A 320 -18.578 -36.084 12.896 1.00 63.65 N +ATOM 2560 CA TYR A 320 -19.195 -36.815 13.995 1.00 65.50 C +ATOM 2561 C TYR A 320 -20.105 -35.911 14.814 1.00 64.55 C +ATOM 2562 O TYR A 320 -19.908 -34.695 14.879 1.00 70.33 O +ATOM 2563 CB TYR A 320 -18.139 -37.421 14.934 1.00 64.33 C +ATOM 2564 CG TYR A 320 -17.092 -38.265 14.247 1.00 62.44 C +ATOM 2565 CD1 TYR A 320 -15.951 -37.689 13.707 1.00 62.05 C +ATOM 2566 CD2 TYR A 320 -17.239 -39.640 14.151 1.00 58.51 C +ATOM 2567 CE1 TYR A 320 -14.992 -38.457 13.080 1.00 61.50 C +ATOM 2568 CE2 TYR A 320 -16.284 -40.417 13.528 1.00 56.60 C +ATOM 2569 CZ TYR A 320 -15.163 -39.822 12.995 1.00 62.58 C +ATOM 2570 OH TYR A 320 -14.210 -40.596 12.375 1.00 67.60 O +ATOM 5559 H TYR A 320 -18.343 -35.120 13.023 1.00 20.00 H +ATOM 5560 HA TYR A 320 -19.801 -37.637 13.586 1.00 20.00 H +ATOM 5561 HB2 TYR A 320 -17.628 -36.596 15.452 1.00 20.00 H +ATOM 5562 HB3 TYR A 320 -18.658 -38.052 15.671 1.00 20.00 H +ATOM 5563 HD1 TYR A 320 -15.811 -36.620 13.779 1.00 20.00 H +ATOM 5564 HD2 TYR A 320 -18.116 -40.111 14.571 1.00 20.00 H +ATOM 5565 HE1 TYR A 320 -14.113 -37.992 12.658 1.00 20.00 H +ATOM 5566 HE2 TYR A 320 -16.415 -41.487 13.459 1.00 20.00 H +ATOM 5567 HH TYR A 320 -13.385 -40.126 12.353 1.00 20.00 H +ATOM 2571 N LYS A 321 -21.088 -36.533 15.464 1.00 64.98 N +ATOM 2572 CA LYS A 321 -21.992 -35.866 16.390 1.00 66.86 C +ATOM 2573 C LYS A 321 -21.781 -36.409 17.798 1.00 65.03 C +ATOM 2574 O LYS A 321 -21.630 -37.620 17.992 1.00 64.80 O +ATOM 2575 CB LYS A 321 -23.457 -36.057 15.973 1.00 68.91 C +ATOM 2576 CG LYS A 321 -24.475 -35.712 17.067 1.00 74.51 C +ATOM 2577 CD LYS A 321 -25.915 -35.854 16.577 1.00 79.20 C +ATOM 2578 CE LYS A 321 -26.921 -35.642 17.707 1.00 83.62 C +ATOM 2579 NZ LYS A 321 -28.333 -35.634 17.223 1.00 87.37 N +ATOM 5568 H LYS A 321 -21.212 -37.513 15.307 1.00 20.00 H +ATOM 5569 HA LYS A 321 -21.774 -34.788 16.397 1.00 20.00 H +ATOM 5570 HB2 LYS A 321 -23.654 -35.413 15.103 1.00 20.00 H +ATOM 5571 HB3 LYS A 321 -23.600 -37.110 15.689 1.00 20.00 H +ATOM 5572 HG2 LYS A 321 -24.322 -36.389 17.920 1.00 20.00 H +ATOM 5573 HG3 LYS A 321 -24.311 -34.673 17.389 1.00 20.00 H +ATOM 5574 HD2 LYS A 321 -26.099 -35.107 15.791 1.00 20.00 H +ATOM 5575 HD3 LYS A 321 -26.052 -36.864 16.163 1.00 20.00 H +ATOM 5576 HE2 LYS A 321 -26.804 -36.454 18.440 1.00 20.00 H +ATOM 5577 HE3 LYS A 321 -26.709 -34.677 18.191 1.00 20.00 H +ATOM 5578 HZ1 LYS A 321 -28.885 -35.045 17.813 1.00 20.00 H +ATOM 5579 HZ2 LYS A 321 -28.362 -35.287 16.286 1.00 20.00 H +ATOM 5580 HZ3 LYS A 321 -28.698 -36.565 17.245 1.00 20.00 H +ATOM 2580 N PHE A 322 -21.764 -35.505 18.775 1.00 66.13 N +ATOM 2581 CA PHE A 322 -21.671 -35.890 20.178 1.00 63.56 C +ATOM 2582 C PHE A 322 -23.002 -36.485 20.621 1.00 66.39 C +ATOM 2583 O PHE A 322 -24.050 -35.846 20.481 1.00 64.92 O +ATOM 2584 CB PHE A 322 -21.303 -34.667 21.016 1.00 64.81 C +ATOM 2585 CG PHE A 322 -21.070 -34.959 22.473 1.00 65.93 C +ATOM 2586 CD1 PHE A 322 -19.988 -35.724 22.881 1.00 63.30 C +ATOM 2587 CD2 PHE A 322 -21.910 -34.428 23.440 1.00 66.69 C +ATOM 2588 CE1 PHE A 322 -19.766 -35.978 24.220 1.00 63.23 C +ATOM 2589 CE2 PHE A 322 -21.690 -34.677 24.783 1.00 65.90 C +ATOM 2590 CZ PHE A 322 -20.615 -35.452 25.173 1.00 60.85 C +ATOM 5581 H PHE A 322 -21.816 -34.534 18.540 1.00 20.00 H +ATOM 5582 HA PHE A 322 -20.886 -36.651 20.301 1.00 20.00 H +ATOM 5583 HB2 PHE A 322 -20.383 -34.230 20.601 1.00 20.00 H +ATOM 5584 HB3 PHE A 322 -22.123 -33.937 20.938 1.00 20.00 H +ATOM 5585 HD1 PHE A 322 -19.310 -36.126 22.142 1.00 20.00 H +ATOM 5586 HD2 PHE A 322 -22.746 -33.813 23.141 1.00 20.00 H +ATOM 5587 HE1 PHE A 322 -18.928 -36.589 24.522 1.00 20.00 H +ATOM 5588 HE2 PHE A 322 -22.358 -34.266 25.526 1.00 20.00 H +ATOM 5589 HZ PHE A 322 -20.439 -35.646 26.221 1.00 20.00 H +ATOM 2591 N ALA A 323 -22.971 -37.710 21.146 1.00 60.80 N +ATOM 2592 CA ALA A 323 -24.194 -38.461 21.403 1.00 61.71 C +ATOM 2593 C ALA A 323 -24.388 -38.776 22.880 1.00 62.04 C +ATOM 2594 O ALA A 323 -24.906 -39.836 23.233 1.00 60.51 O +ATOM 2595 CB ALA A 323 -24.223 -39.743 20.577 1.00 58.53 C +ATOM 5590 H ALA A 323 -22.088 -38.124 21.369 1.00 20.00 H +ATOM 5591 HA ALA A 323 -25.048 -37.846 21.083 1.00 20.00 H +ATOM 5592 HB1 ALA A 323 -25.152 -40.293 20.786 1.00 20.00 H +ATOM 5593 HB2 ALA A 323 -24.179 -39.491 19.507 1.00 20.00 H +ATOM 5594 HB3 ALA A 323 -23.359 -40.369 20.842 1.00 20.00 H +ATOM 2596 N ILE A 324 -23.964 -37.872 23.754 1.00 64.66 N +ATOM 2597 CA ILE A 324 -24.372 -37.872 25.151 1.00 64.18 C +ATOM 2598 C ILE A 324 -25.264 -36.662 25.355 1.00 65.41 C +ATOM 2599 O ILE A 324 -24.907 -35.548 24.956 1.00 65.17 O +ATOM 2600 CB ILE A 324 -23.169 -37.837 26.105 1.00 63.33 C +ATOM 2601 CG1 ILE A 324 -22.209 -38.973 25.776 1.00 64.92 C +ATOM 2602 CG2 ILE A 324 -23.633 -37.956 27.547 1.00 61.99 C +ATOM 2603 CD1 ILE A 324 -20.999 -38.957 26.625 1.00 64.43 C +ATOM 5595 H ILE A 324 -23.337 -37.160 23.439 1.00 20.00 H +ATOM 5596 HA ILE A 324 -24.957 -38.779 25.362 1.00 20.00 H +ATOM 5597 HB ILE A 324 -22.644 -36.879 25.977 1.00 20.00 H +ATOM 5598 HG12 ILE A 324 -22.731 -39.930 25.924 1.00 20.00 H +ATOM 5599 HG13 ILE A 324 -21.902 -38.882 24.723 1.00 20.00 H +ATOM 5600 HG21 ILE A 324 -22.761 -37.929 28.217 1.00 20.00 H +ATOM 5601 HG22 ILE A 324 -24.305 -37.118 27.786 1.00 20.00 H +ATOM 5602 HG23 ILE A 324 -24.170 -38.907 27.682 1.00 20.00 H +ATOM 5603 HD11 ILE A 324 -20.344 -39.795 26.346 1.00 20.00 H +ATOM 5604 HD12 ILE A 324 -20.462 -38.008 26.480 1.00 20.00 H +ATOM 5605 HD13 ILE A 324 -21.291 -39.056 27.681 1.00 20.00 H +ATOM 2604 N SER A 325 -26.425 -36.876 25.964 1.00 68.91 N +ATOM 2605 CA SER A 325 -27.430 -35.828 26.015 1.00 66.83 C +ATOM 2606 C SER A 325 -28.208 -35.924 27.317 1.00 65.98 C +ATOM 2607 O SER A 325 -28.036 -36.854 28.107 1.00 64.29 O +ATOM 2608 CB SER A 325 -28.362 -35.908 24.804 1.00 66.40 C +ATOM 2609 OG SER A 325 -28.927 -37.202 24.694 1.00 65.94 O +ATOM 5606 H SER A 325 -26.608 -37.762 26.389 1.00 20.00 H +ATOM 5607 HA SER A 325 -26.927 -34.850 25.990 1.00 20.00 H +ATOM 5608 HB2 SER A 325 -29.169 -35.170 24.920 1.00 20.00 H +ATOM 5609 HB3 SER A 325 -27.789 -35.685 23.892 1.00 20.00 H +ATOM 5610 HG SER A 325 -28.550 -37.770 25.356 1.00 20.00 H +ATOM 2610 N GLN A 326 -29.073 -34.938 27.524 1.00 69.51 N +ATOM 2611 CA GLN A 326 -29.797 -34.783 28.774 1.00 73.01 C +ATOM 2612 C GLN A 326 -31.135 -35.504 28.712 1.00 72.03 C +ATOM 2613 O GLN A 326 -31.782 -35.558 27.662 1.00 70.90 O +ATOM 2614 CB GLN A 326 -30.013 -33.301 29.086 1.00 77.42 C +ATOM 2615 CG GLN A 326 -30.803 -33.043 30.362 1.00 78.81 C +ATOM 2616 CD GLN A 326 -30.930 -31.570 30.693 1.00 83.42 C +ATOM 2617 OE1 GLN A 326 -29.951 -30.824 30.655 1.00 85.79 O +ATOM 2618 NE2 GLN A 326 -32.145 -31.142 31.021 1.00 84.26 N +ATOM 5611 H GLN A 326 -29.232 -34.277 26.791 1.00 20.00 H +ATOM 5612 HA GLN A 326 -29.206 -35.223 29.591 1.00 20.00 H +ATOM 5613 HB2 GLN A 326 -29.028 -32.822 29.187 1.00 20.00 H +ATOM 5614 HB3 GLN A 326 -30.557 -32.847 28.245 1.00 20.00 H +ATOM 5615 HG2 GLN A 326 -31.812 -33.463 30.240 1.00 20.00 H +ATOM 5616 HG3 GLN A 326 -30.294 -33.547 31.197 1.00 20.00 H +ATOM 5617 HE21 GLN A 326 -32.291 -30.180 31.250 1.00 20.00 H +ATOM 5618 HE22 GLN A 326 -32.913 -31.782 31.039 1.00 20.00 H +ATOM 2619 N SER A 327 -31.540 -36.060 29.847 1.00 72.97 N +ATOM 2620 CA SER A 327 -32.808 -36.754 29.975 1.00 75.40 C +ATOM 2621 C SER A 327 -33.587 -36.189 31.152 1.00 78.79 C +ATOM 2622 O SER A 327 -33.004 -35.821 32.177 1.00 77.42 O +ATOM 2623 CB SER A 327 -32.594 -38.254 30.164 1.00 71.78 C +ATOM 2624 OG SER A 327 -33.756 -38.871 30.691 1.00 66.36 O +ATOM 5619 H SER A 327 -30.946 -35.998 30.649 1.00 20.00 H +ATOM 5620 HA SER A 327 -33.400 -36.602 29.061 1.00 20.00 H +ATOM 5621 HB2 SER A 327 -32.355 -38.709 29.191 1.00 20.00 H +ATOM 5622 HB3 SER A 327 -31.756 -38.413 30.859 1.00 20.00 H +ATOM 5623 HG SER A 327 -33.511 -39.656 31.166 1.00 20.00 H +ATOM 2625 N SER A 328 -34.906 -36.116 30.991 1.00 79.85 N +ATOM 2626 CA SER A 328 -35.807 -35.734 32.068 1.00 86.09 C +ATOM 2627 C SER A 328 -36.442 -36.936 32.749 1.00 83.11 C +ATOM 2628 O SER A 328 -37.212 -36.760 33.700 1.00 86.76 O +ATOM 2629 CB SER A 328 -36.903 -34.806 31.536 1.00 90.74 C +ATOM 2630 OG SER A 328 -36.345 -33.633 30.973 1.00 94.71 O +ATOM 5624 H SER A 328 -35.293 -36.332 30.095 1.00 20.00 H +ATOM 5625 HA SER A 328 -35.236 -35.179 32.826 1.00 20.00 H +ATOM 5626 HB2 SER A 328 -37.480 -35.336 30.764 1.00 20.00 H +ATOM 5627 HB3 SER A 328 -37.570 -34.525 32.364 1.00 20.00 H +ATOM 5628 HG SER A 328 -35.478 -33.825 30.636 1.00 20.00 H +ATOM 2631 N THR A 329 -36.131 -38.152 32.296 1.00 76.14 N +ATOM 2632 CA THR A 329 -36.784 -39.360 32.787 1.00 72.87 C +ATOM 2633 C THR A 329 -35.787 -40.390 33.300 1.00 70.31 C +ATOM 2634 O THR A 329 -36.106 -41.582 33.355 1.00 64.57 O +ATOM 2635 CB THR A 329 -37.649 -39.979 31.689 1.00 72.83 C +ATOM 2636 OG1 THR A 329 -36.838 -40.243 30.536 1.00 72.96 O +ATOM 2637 CG2 THR A 329 -38.783 -39.036 31.308 1.00 77.63 C +ATOM 5629 H THR A 329 -35.424 -38.238 31.594 1.00 20.00 H +ATOM 5630 HA THR A 329 -37.446 -39.087 33.622 1.00 20.00 H +ATOM 5631 HB THR A 329 -38.081 -40.917 32.067 1.00 20.00 H +ATOM 5632 HG1 THR A 329 -36.657 -39.428 30.082 1.00 20.00 H +ATOM 5633 HG21 THR A 329 -39.394 -39.497 30.518 1.00 20.00 H +ATOM 5634 HG22 THR A 329 -39.410 -38.842 32.190 1.00 20.00 H +ATOM 5635 HG23 THR A 329 -38.363 -38.088 30.941 1.00 20.00 H +ATOM 2638 N GLY A 330 -34.590 -39.963 33.667 1.00 69.55 N +ATOM 2639 CA GLY A 330 -33.584 -40.875 34.162 1.00 66.75 C +ATOM 2640 C GLY A 330 -32.565 -41.235 33.103 1.00 64.12 C +ATOM 2641 O GLY A 330 -32.578 -40.740 31.974 1.00 65.13 O +ATOM 5636 H GLY A 330 -34.377 -38.988 33.600 1.00 20.00 H +ATOM 5637 HA2 GLY A 330 -33.063 -40.402 35.008 1.00 20.00 H +ATOM 5638 HA3 GLY A 330 -34.079 -41.796 34.504 1.00 20.00 H +ATOM 2642 N THR A 331 -31.660 -42.127 33.491 1.00 71.06 N +ATOM 2643 CA THR A 331 -30.588 -42.550 32.601 1.00 61.52 C +ATOM 2644 C THR A 331 -31.104 -43.537 31.564 1.00 57.99 C +ATOM 2645 O THR A 331 -31.830 -44.479 31.888 1.00 52.41 O +ATOM 2646 CB THR A 331 -29.450 -43.197 33.391 1.00 59.60 C +ATOM 2647 OG1 THR A 331 -28.970 -42.281 34.382 1.00 59.98 O +ATOM 2648 CG2 THR A 331 -28.311 -43.577 32.460 1.00 59.81 C +ATOM 5639 H THR A 331 -31.716 -42.515 34.411 1.00 20.00 H +ATOM 5640 HA THR A 331 -30.187 -41.672 32.074 1.00 20.00 H +ATOM 5641 HB THR A 331 -29.831 -44.108 33.875 1.00 20.00 H +ATOM 5642 HG1 THR A 331 -28.950 -42.711 35.229 1.00 20.00 H +ATOM 5643 HG21 THR A 331 -27.501 -44.041 33.042 1.00 20.00 H +ATOM 5644 HG22 THR A 331 -28.676 -44.290 31.706 1.00 20.00 H +ATOM 5645 HG23 THR A 331 -27.932 -42.675 31.958 1.00 20.00 H +ATOM 2649 N VAL A 332 -30.711 -43.327 30.313 1.00 55.30 N +ATOM 2650 CA VAL A 332 -31.024 -44.239 29.222 1.00 55.48 C +ATOM 2651 C VAL A 332 -29.704 -44.727 28.643 1.00 53.38 C +ATOM 2652 O VAL A 332 -28.971 -43.953 28.015 1.00 54.27 O +ATOM 2653 CB VAL A 332 -31.883 -43.575 28.138 1.00 55.74 C +ATOM 2654 CG1 VAL A 332 -32.250 -44.592 27.070 1.00 58.37 C +ATOM 2655 CG2 VAL A 332 -33.131 -42.957 28.741 1.00 56.34 C +ATOM 5646 H VAL A 332 -30.177 -42.506 30.111 1.00 20.00 H +ATOM 5647 HA VAL A 332 -31.574 -45.106 29.617 1.00 20.00 H +ATOM 5648 HB VAL A 332 -31.290 -42.776 27.669 1.00 20.00 H +ATOM 5649 HG11 VAL A 332 -32.865 -44.107 26.298 1.00 20.00 H +ATOM 5650 HG12 VAL A 332 -31.332 -44.989 26.612 1.00 20.00 H +ATOM 5651 HG13 VAL A 332 -32.818 -45.416 27.528 1.00 20.00 H +ATOM 5652 HG21 VAL A 332 -33.729 -42.488 27.946 1.00 20.00 H +ATOM 5653 HG22 VAL A 332 -33.726 -43.740 29.234 1.00 20.00 H +ATOM 5654 HG23 VAL A 332 -32.842 -42.195 29.480 1.00 20.00 H +ATOM 2656 N MET A 333 -29.398 -46.004 28.854 1.00 52.82 N +ATOM 2657 CA MET A 333 -28.222 -46.623 28.246 1.00 55.17 C +ATOM 2658 C MET A 333 -28.628 -47.119 26.867 1.00 54.99 C +ATOM 2659 O MET A 333 -29.100 -48.244 26.697 1.00 56.22 O +ATOM 2660 CB MET A 333 -27.683 -47.748 29.122 1.00 56.62 C +ATOM 2661 CG MET A 333 -27.090 -47.264 30.438 1.00 61.92 C +ATOM 2662 SD MET A 333 -27.042 -48.509 31.743 1.00 62.83 S +ATOM 2663 CE MET A 333 -25.793 -49.633 31.130 1.00 62.66 C +ATOM 5655 H MET A 333 -29.988 -46.555 29.444 1.00 20.00 H +ATOM 5656 HA MET A 333 -27.433 -45.866 28.127 1.00 20.00 H +ATOM 5657 HB2 MET A 333 -28.508 -48.440 29.346 1.00 20.00 H +ATOM 5658 HB3 MET A 333 -26.900 -48.280 28.562 1.00 20.00 H +ATOM 5659 HG2 MET A 333 -26.060 -46.927 30.247 1.00 20.00 H +ATOM 5660 HG3 MET A 333 -27.693 -46.416 30.795 1.00 20.00 H +ATOM 5661 HE1 MET A 333 -25.537 -50.361 31.914 1.00 20.00 H +ATOM 5662 HE2 MET A 333 -26.180 -50.165 30.248 1.00 20.00 H +ATOM 5663 HE3 MET A 333 -24.894 -49.064 30.850 1.00 20.00 H +ATOM 2664 N GLY A 334 -28.455 -46.253 25.875 1.00 56.86 N +ATOM 2665 CA GLY A 334 -28.850 -46.536 24.513 1.00 57.01 C +ATOM 2666 C GLY A 334 -27.758 -47.198 23.706 1.00 54.52 C +ATOM 2667 O GLY A 334 -26.861 -47.855 24.240 1.00 53.95 O +ATOM 5664 H GLY A 334 -28.034 -45.369 26.078 1.00 20.00 H +ATOM 5665 HA2 GLY A 334 -29.724 -47.203 24.533 1.00 20.00 H +ATOM 5666 HA3 GLY A 334 -29.123 -45.589 24.023 1.00 20.00 H +ATOM 2668 N ALA A 335 -27.841 -47.015 22.386 1.00 52.58 N +ATOM 2669 CA ALA A 335 -26.877 -47.632 21.479 1.00 51.61 C +ATOM 2670 C ALA A 335 -25.453 -47.197 21.785 1.00 52.85 C +ATOM 2671 O ALA A 335 -24.509 -47.960 21.557 1.00 53.04 O +ATOM 2672 CB ALA A 335 -27.226 -47.297 20.025 1.00 47.58 C +ATOM 5667 H ALA A 335 -28.574 -46.447 22.013 1.00 20.00 H +ATOM 5668 HA ALA A 335 -26.931 -48.724 21.595 1.00 20.00 H +ATOM 5669 HB1 ALA A 335 -26.493 -47.768 19.354 1.00 20.00 H +ATOM 5670 HB2 ALA A 335 -28.232 -47.676 19.793 1.00 20.00 H +ATOM 5671 HB3 ALA A 335 -27.204 -46.206 19.885 1.00 20.00 H +ATOM 2673 N VAL A 336 -25.280 -45.977 22.298 1.00 55.61 N +ATOM 2674 CA VAL A 336 -23.945 -45.506 22.666 1.00 57.51 C +ATOM 2675 C VAL A 336 -23.295 -46.484 23.634 1.00 57.95 C +ATOM 2676 O VAL A 336 -22.124 -46.852 23.489 1.00 61.23 O +ATOM 2677 CB VAL A 336 -24.016 -44.082 23.250 1.00 60.21 C +ATOM 2678 CG1 VAL A 336 -22.684 -43.688 23.879 1.00 56.67 C +ATOM 2679 CG2 VAL A 336 -24.395 -43.099 22.164 1.00 58.12 C +ATOM 5672 H VAL A 336 -26.070 -45.379 22.432 1.00 20.00 H +ATOM 5673 HA VAL A 336 -23.324 -45.465 21.759 1.00 20.00 H +ATOM 5674 HB VAL A 336 -24.792 -44.064 24.030 1.00 20.00 H +ATOM 5675 HG11 VAL A 336 -22.758 -42.670 24.288 1.00 20.00 H +ATOM 5676 HG12 VAL A 336 -22.438 -44.391 24.688 1.00 20.00 H +ATOM 5677 HG13 VAL A 336 -21.894 -43.719 23.114 1.00 20.00 H +ATOM 5678 HG21 VAL A 336 -24.444 -42.085 22.587 1.00 20.00 H +ATOM 5679 HG22 VAL A 336 -23.640 -43.126 21.365 1.00 20.00 H +ATOM 5680 HG23 VAL A 336 -25.377 -43.371 21.750 1.00 20.00 H +ATOM 2680 N ILE A 337 -24.057 -46.938 24.627 1.00 58.20 N +ATOM 2681 CA ILE A 337 -23.551 -47.951 25.546 1.00 56.31 C +ATOM 2682 C ILE A 337 -23.514 -49.318 24.870 1.00 52.67 C +ATOM 2683 O ILE A 337 -22.469 -49.976 24.821 1.00 50.41 O +ATOM 2684 CB ILE A 337 -24.399 -47.985 26.829 1.00 58.55 C +ATOM 2685 CG1 ILE A 337 -24.201 -46.700 27.638 1.00 60.82 C +ATOM 2686 CG2 ILE A 337 -24.065 -49.221 27.652 1.00 58.59 C +ATOM 2687 CD1 ILE A 337 -22.783 -46.513 28.155 1.00 60.82 C +ATOM 5681 H ILE A 337 -24.984 -46.581 24.744 1.00 20.00 H +ATOM 5682 HA ILE A 337 -22.522 -47.687 25.831 1.00 20.00 H +ATOM 5683 HB ILE A 337 -25.457 -48.044 26.535 1.00 20.00 H +ATOM 5684 HG12 ILE A 337 -24.452 -45.843 26.995 1.00 20.00 H +ATOM 5685 HG13 ILE A 337 -24.884 -46.724 28.500 1.00 20.00 H +ATOM 5686 HG21 ILE A 337 -24.679 -49.231 28.565 1.00 20.00 H +ATOM 5687 HG22 ILE A 337 -24.275 -50.124 27.059 1.00 20.00 H +ATOM 5688 HG23 ILE A 337 -23.000 -49.202 27.926 1.00 20.00 H +ATOM 5689 HD11 ILE A 337 -22.720 -45.573 28.723 1.00 20.00 H +ATOM 5690 HD12 ILE A 337 -22.518 -47.356 28.810 1.00 20.00 H +ATOM 5691 HD13 ILE A 337 -22.085 -46.475 27.306 1.00 20.00 H +ATOM 2688 N MET A 338 -24.654 -49.759 24.328 1.00 51.20 N +ATOM 2689 CA MET A 338 -24.792 -51.144 23.882 1.00 49.07 C +ATOM 2690 C MET A 338 -23.824 -51.505 22.764 1.00 47.59 C +ATOM 2691 O MET A 338 -23.469 -52.679 22.613 1.00 47.69 O +ATOM 2692 CB MET A 338 -26.229 -51.411 23.429 1.00 49.05 C +ATOM 2693 CG MET A 338 -27.279 -51.231 24.516 1.00 51.84 C +ATOM 2694 SD MET A 338 -28.948 -51.713 24.026 1.00 50.89 S +ATOM 2695 CE MET A 338 -28.750 -53.468 23.724 1.00 47.55 C +ATOM 5692 H MET A 338 -25.425 -49.131 24.226 1.00 20.00 H +ATOM 5693 HA MET A 338 -24.582 -51.807 24.734 1.00 20.00 H +ATOM 5694 HB2 MET A 338 -26.464 -50.719 22.607 1.00 20.00 H +ATOM 5695 HB3 MET A 338 -26.287 -52.447 23.064 1.00 20.00 H +ATOM 5696 HG2 MET A 338 -26.985 -51.841 25.383 1.00 20.00 H +ATOM 5697 HG3 MET A 338 -27.298 -50.169 24.804 1.00 20.00 H +ATOM 5698 HE1 MET A 338 -29.644 -54.004 24.074 1.00 20.00 H +ATOM 5699 HE2 MET A 338 -28.617 -53.642 22.646 1.00 20.00 H +ATOM 5700 HE3 MET A 338 -27.866 -53.836 24.266 1.00 20.00 H +ATOM 2696 N GLU A 339 -23.389 -50.531 21.966 1.00 47.66 N +ATOM 2697 CA GLU A 339 -22.510 -50.871 20.853 1.00 46.76 C +ATOM 2698 C GLU A 339 -21.107 -51.252 21.303 1.00 46.16 C +ATOM 2699 O GLU A 339 -20.336 -51.792 20.499 1.00 46.36 O +ATOM 2700 CB GLU A 339 -22.450 -49.720 19.853 1.00 51.42 C +ATOM 2701 CG GLU A 339 -23.678 -49.650 18.968 1.00 50.57 C +ATOM 2702 CD GLU A 339 -23.690 -48.435 18.072 1.00 55.39 C +ATOM 2703 OE1 GLU A 339 -22.645 -47.760 17.970 1.00 53.34 O +ATOM 2704 OE2 GLU A 339 -24.751 -48.158 17.470 1.00 52.07 O +ATOM 5701 H GLU A 339 -23.661 -49.582 22.128 1.00 20.00 H +ATOM 5702 HA GLU A 339 -22.936 -51.740 20.330 1.00 20.00 H +ATOM 5703 HB2 GLU A 339 -22.362 -48.775 20.409 1.00 20.00 H +ATOM 5704 HB3 GLU A 339 -21.564 -49.854 19.215 1.00 20.00 H +ATOM 5705 HG2 GLU A 339 -23.708 -50.551 18.338 1.00 20.00 H +ATOM 5706 HG3 GLU A 339 -24.571 -49.622 19.609 1.00 20.00 H +ATOM 2705 N GLY A 340 -20.751 -50.984 22.560 1.00 47.85 N +ATOM 2706 CA GLY A 340 -19.487 -51.486 23.060 1.00 49.82 C +ATOM 2707 C GLY A 340 -19.529 -52.930 23.502 1.00 46.59 C +ATOM 2708 O GLY A 340 -18.471 -53.538 23.701 1.00 44.47 O +ATOM 5707 H GLY A 340 -21.350 -50.443 23.151 1.00 20.00 H +ATOM 5708 HA2 GLY A 340 -18.737 -51.391 22.261 1.00 20.00 H +ATOM 5709 HA3 GLY A 340 -19.186 -50.870 23.920 1.00 20.00 H +ATOM 2709 N PHE A 341 -20.726 -53.506 23.625 1.00 47.33 N +ATOM 2710 CA PHE A 341 -20.890 -54.724 24.399 1.00 45.99 C +ATOM 2711 C PHE A 341 -21.865 -55.698 23.755 1.00 46.10 C +ATOM 2712 O PHE A 341 -22.684 -55.345 22.903 1.00 43.05 O +ATOM 2713 CB PHE A 341 -21.361 -54.400 25.818 1.00 48.00 C +ATOM 2714 CG PHE A 341 -20.565 -53.313 26.470 1.00 53.95 C +ATOM 2715 CD1 PHE A 341 -19.274 -53.551 26.910 1.00 51.90 C +ATOM 2716 CD2 PHE A 341 -21.098 -52.046 26.623 1.00 50.92 C +ATOM 2717 CE1 PHE A 341 -18.535 -52.548 27.502 1.00 51.52 C +ATOM 2718 CE2 PHE A 341 -20.366 -51.040 27.216 1.00 51.71 C +ATOM 2719 CZ PHE A 341 -19.078 -51.291 27.654 1.00 52.30 C +ATOM 5710 H PHE A 341 -21.520 -53.094 23.179 1.00 20.00 H +ATOM 5711 HA PHE A 341 -19.914 -55.226 24.477 1.00 20.00 H +ATOM 5712 HB2 PHE A 341 -22.414 -54.084 25.773 1.00 20.00 H +ATOM 5713 HB3 PHE A 341 -21.277 -55.310 26.430 1.00 20.00 H +ATOM 5714 HD1 PHE A 341 -18.841 -54.533 26.788 1.00 20.00 H +ATOM 5715 HD2 PHE A 341 -22.100 -51.843 26.274 1.00 20.00 H +ATOM 5716 HE1 PHE A 341 -17.531 -52.748 27.846 1.00 20.00 H +ATOM 5717 HE2 PHE A 341 -20.797 -50.057 27.338 1.00 20.00 H +ATOM 5718 HZ PHE A 341 -18.500 -50.504 28.114 1.00 20.00 H +ATOM 2720 N TYR A 342 -21.724 -56.948 24.177 1.00 41.79 N +ATOM 2721 CA TYR A 342 -22.722 -57.989 23.997 1.00 42.20 C +ATOM 2722 C TYR A 342 -23.552 -58.015 25.274 1.00 43.50 C +ATOM 2723 O TYR A 342 -23.011 -58.240 26.363 1.00 40.02 O +ATOM 2724 CB TYR A 342 -22.040 -59.333 23.741 1.00 40.82 C +ATOM 2725 CG TYR A 342 -22.934 -60.500 23.377 1.00 41.87 C +ATOM 2726 CD1 TYR A 342 -24.065 -60.336 22.583 1.00 41.17 C +ATOM 2727 CD2 TYR A 342 -22.612 -61.783 23.797 1.00 43.37 C +ATOM 2728 CE1 TYR A 342 -24.860 -61.423 22.241 1.00 44.00 C +ATOM 2729 CE2 TYR A 342 -23.397 -62.869 23.462 1.00 43.49 C +ATOM 2730 CZ TYR A 342 -24.522 -62.685 22.686 1.00 48.30 C +ATOM 2731 OH TYR A 342 -25.297 -63.774 22.357 1.00 46.85 O +ATOM 5719 H TYR A 342 -20.876 -57.189 24.649 1.00 20.00 H +ATOM 5720 HA TYR A 342 -23.375 -57.747 23.145 1.00 20.00 H +ATOM 5721 HB2 TYR A 342 -21.327 -59.191 22.916 1.00 20.00 H +ATOM 5722 HB3 TYR A 342 -21.493 -59.607 24.655 1.00 20.00 H +ATOM 5723 HD1 TYR A 342 -24.328 -59.351 22.228 1.00 20.00 H +ATOM 5724 HD2 TYR A 342 -21.728 -61.936 24.399 1.00 20.00 H +ATOM 5725 HE1 TYR A 342 -25.739 -61.281 21.629 1.00 20.00 H +ATOM 5726 HE2 TYR A 342 -23.131 -63.857 23.806 1.00 20.00 H +ATOM 5727 HH TYR A 342 -26.181 -63.487 22.162 1.00 20.00 H +ATOM 2732 N VAL A 343 -24.847 -57.746 25.148 1.00 39.18 N +ATOM 2733 CA VAL A 343 -25.723 -57.528 26.294 1.00 40.83 C +ATOM 2734 C VAL A 343 -26.708 -58.686 26.372 1.00 46.39 C +ATOM 2735 O VAL A 343 -27.446 -58.950 25.414 1.00 45.18 O +ATOM 2736 CB VAL A 343 -26.452 -56.179 26.195 1.00 38.85 C +ATOM 2737 CG1 VAL A 343 -27.349 -55.968 27.405 1.00 42.85 C +ATOM 2738 CG2 VAL A 343 -25.448 -55.045 26.059 1.00 38.49 C +ATOM 5728 H VAL A 343 -25.238 -57.691 24.229 1.00 20.00 H +ATOM 5729 HA VAL A 343 -25.120 -57.525 27.214 1.00 20.00 H +ATOM 5730 HB VAL A 343 -27.083 -56.194 25.294 1.00 20.00 H +ATOM 5731 HG11 VAL A 343 -27.862 -54.999 27.317 1.00 20.00 H +ATOM 5732 HG12 VAL A 343 -28.095 -56.775 27.453 1.00 20.00 H +ATOM 5733 HG13 VAL A 343 -26.739 -55.978 28.320 1.00 20.00 H +ATOM 5734 HG21 VAL A 343 -25.984 -54.087 25.989 1.00 20.00 H +ATOM 5735 HG22 VAL A 343 -24.788 -55.033 26.939 1.00 20.00 H +ATOM 5736 HG23 VAL A 343 -24.846 -55.195 25.151 1.00 20.00 H +ATOM 2739 N VAL A 344 -26.736 -59.362 27.515 1.00 46.32 N +ATOM 2740 CA VAL A 344 -27.569 -60.542 27.713 1.00 49.21 C +ATOM 2741 C VAL A 344 -28.741 -60.154 28.602 1.00 45.65 C +ATOM 2742 O VAL A 344 -28.561 -59.828 29.779 1.00 41.69 O +ATOM 2743 CB VAL A 344 -26.769 -61.702 28.318 1.00 53.34 C +ATOM 2744 CG1 VAL A 344 -27.702 -62.857 28.659 1.00 55.28 C +ATOM 2745 CG2 VAL A 344 -25.693 -62.154 27.348 1.00 44.25 C +ATOM 5737 H VAL A 344 -26.162 -59.049 28.271 1.00 20.00 H +ATOM 5738 HA VAL A 344 -27.966 -60.870 26.741 1.00 20.00 H +ATOM 5739 HB VAL A 344 -26.288 -61.352 29.243 1.00 20.00 H +ATOM 5740 HG11 VAL A 344 -27.120 -63.684 29.092 1.00 20.00 H +ATOM 5741 HG12 VAL A 344 -28.454 -62.518 29.386 1.00 20.00 H +ATOM 5742 HG13 VAL A 344 -28.206 -63.203 27.745 1.00 20.00 H +ATOM 5743 HG21 VAL A 344 -25.125 -62.986 27.791 1.00 20.00 H +ATOM 5744 HG22 VAL A 344 -26.162 -62.488 26.411 1.00 20.00 H +ATOM 5745 HG23 VAL A 344 -25.012 -61.316 27.139 1.00 20.00 H +ATOM 2746 N PHE A 345 -29.945 -60.197 28.038 1.00 49.35 N +ATOM 2747 CA PHE A 345 -31.172 -59.950 28.792 1.00 54.19 C +ATOM 2748 C PHE A 345 -31.657 -61.295 29.315 1.00 50.10 C +ATOM 2749 O PHE A 345 -32.464 -61.981 28.689 1.00 43.84 O +ATOM 2750 CB PHE A 345 -32.212 -59.254 27.923 1.00 49.28 C +ATOM 2751 CG PHE A 345 -31.775 -57.906 27.425 1.00 44.04 C +ATOM 2752 CD1 PHE A 345 -30.929 -57.797 26.333 1.00 41.83 C +ATOM 2753 CD2 PHE A 345 -32.209 -56.748 28.047 1.00 44.24 C +ATOM 2754 CE1 PHE A 345 -30.525 -56.558 25.870 1.00 40.46 C +ATOM 2755 CE2 PHE A 345 -31.809 -55.504 27.585 1.00 44.78 C +ATOM 2756 CZ PHE A 345 -30.965 -55.412 26.496 1.00 49.55 C +ATOM 5746 H PHE A 345 -30.013 -60.406 27.062 1.00 20.00 H +ATOM 5747 HA PHE A 345 -30.946 -59.302 29.652 1.00 20.00 H +ATOM 5748 HB2 PHE A 345 -32.423 -59.894 27.054 1.00 20.00 H +ATOM 5749 HB3 PHE A 345 -33.130 -59.125 28.515 1.00 20.00 H +ATOM 5750 HD1 PHE A 345 -30.581 -58.691 25.837 1.00 20.00 H +ATOM 5751 HD2 PHE A 345 -32.866 -56.815 28.901 1.00 20.00 H +ATOM 5752 HE1 PHE A 345 -29.865 -56.489 25.018 1.00 20.00 H +ATOM 5753 HE2 PHE A 345 -32.157 -54.607 28.076 1.00 20.00 H +ATOM 5754 HZ PHE A 345 -30.650 -54.444 26.136 1.00 20.00 H +ATOM 2757 N ASP A 346 -31.138 -61.676 30.479 1.00 50.53 N +ATOM 2758 CA ASP A 346 -31.432 -62.966 31.101 1.00 48.54 C +ATOM 2759 C ASP A 346 -32.690 -62.799 31.941 1.00 46.69 C +ATOM 2760 O ASP A 346 -32.631 -62.543 33.143 1.00 45.49 O +ATOM 2761 CB ASP A 346 -30.244 -63.435 31.936 1.00 52.99 C +ATOM 2762 CG ASP A 346 -30.439 -64.819 32.527 1.00 56.63 C +ATOM 2763 OD1 ASP A 346 -31.548 -65.384 32.417 1.00 53.83 O +ATOM 2764 OD2 ASP A 346 -29.467 -65.350 33.105 1.00 55.31 O +ATOM 5755 H ASP A 346 -30.517 -61.050 30.951 1.00 20.00 H +ATOM 5756 HA ASP A 346 -31.628 -63.714 30.319 1.00 20.00 H +ATOM 5757 HB2 ASP A 346 -29.350 -63.451 31.295 1.00 20.00 H +ATOM 5758 HB3 ASP A 346 -30.092 -62.721 32.759 1.00 20.00 H +ATOM 2765 N ARG A 347 -33.849 -62.956 31.298 1.00 48.66 N +ATOM 2766 CA ARG A 347 -35.112 -62.781 32.007 1.00 46.44 C +ATOM 2767 C ARG A 347 -35.359 -63.903 33.011 1.00 43.29 C +ATOM 2768 O ARG A 347 -35.991 -63.681 34.050 1.00 43.07 O +ATOM 2769 CB ARG A 347 -36.263 -62.686 31.004 1.00 47.01 C +ATOM 2770 CG ARG A 347 -36.229 -61.437 30.138 1.00 48.20 C +ATOM 2771 CD ARG A 347 -36.859 -61.684 28.776 1.00 51.57 C +ATOM 2772 NE ARG A 347 -38.263 -62.084 28.853 1.00 49.64 N +ATOM 2773 CZ ARG A 347 -39.291 -61.245 28.759 1.00 54.43 C +ATOM 2774 NH1 ARG A 347 -39.083 -59.945 28.587 1.00 51.42 N +ATOM 2775 NH2 ARG A 347 -40.533 -61.706 28.834 1.00 52.27 N +ATOM 5759 H ARG A 347 -33.852 -63.194 30.327 1.00 20.00 H +ATOM 5760 HA ARG A 347 -35.074 -61.833 32.564 1.00 20.00 H +ATOM 5761 HB2 ARG A 347 -36.220 -63.565 30.344 1.00 20.00 H +ATOM 5762 HB3 ARG A 347 -37.210 -62.693 31.563 1.00 20.00 H +ATOM 5763 HG2 ARG A 347 -36.782 -60.634 30.647 1.00 20.00 H +ATOM 5764 HG3 ARG A 347 -35.183 -61.129 29.997 1.00 20.00 H +ATOM 5765 HD2 ARG A 347 -36.792 -60.757 28.187 1.00 20.00 H +ATOM 5766 HD3 ARG A 347 -36.296 -62.482 28.270 1.00 20.00 H +ATOM 5767 HE ARG A 347 -38.464 -63.055 28.985 1.00 20.00 H +ATOM 5768 HH11 ARG A 347 -39.860 -59.320 28.515 1.00 20.00 H +ATOM 5769 HH12 ARG A 347 -38.149 -59.591 28.530 1.00 20.00 H +ATOM 5770 HH21 ARG A 347 -41.306 -61.075 28.761 1.00 20.00 H +ATOM 5771 HH22 ARG A 347 -40.696 -62.684 28.963 1.00 20.00 H +ATOM 2776 N ALA A 348 -34.872 -65.112 32.720 1.00 45.59 N +ATOM 2777 CA ALA A 348 -35.094 -66.236 33.626 1.00 49.80 C +ATOM 2778 C ALA A 348 -34.456 -65.992 34.989 1.00 54.63 C +ATOM 2779 O ALA A 348 -35.040 -66.327 36.026 1.00 54.94 O +ATOM 2780 CB ALA A 348 -34.555 -67.528 33.011 1.00 46.04 C +ATOM 5772 H ALA A 348 -34.352 -65.249 31.877 1.00 20.00 H +ATOM 5773 HA ALA A 348 -36.177 -66.360 33.776 1.00 20.00 H +ATOM 5774 HB1 ALA A 348 -34.729 -68.365 33.703 1.00 20.00 H +ATOM 5775 HB2 ALA A 348 -35.072 -67.725 32.061 1.00 20.00 H +ATOM 5776 HB3 ALA A 348 -33.476 -67.424 32.826 1.00 20.00 H +ATOM 2781 N ARG A 349 -33.262 -65.397 35.010 1.00 54.34 N +ATOM 2782 CA ARG A 349 -32.546 -65.133 36.253 1.00 53.29 C +ATOM 2783 C ARG A 349 -32.546 -63.651 36.624 1.00 50.96 C +ATOM 2784 O ARG A 349 -31.743 -63.228 37.463 1.00 49.47 O +ATOM 2785 CB ARG A 349 -31.116 -65.671 36.167 1.00 52.00 C +ATOM 2786 CG ARG A 349 -31.043 -67.189 36.022 1.00 54.76 C +ATOM 2787 CD ARG A 349 -29.611 -67.683 35.832 1.00 62.76 C +ATOM 2788 NE ARG A 349 -28.832 -67.683 37.070 1.00 66.14 N +ATOM 2789 CZ ARG A 349 -27.623 -68.225 37.187 1.00 69.05 C +ATOM 2790 NH1 ARG A 349 -27.054 -68.811 36.141 1.00 68.01 N +ATOM 2791 NH2 ARG A 349 -26.981 -68.187 38.347 1.00 72.65 N +ATOM 5777 H ARG A 349 -32.844 -65.123 34.144 1.00 20.00 H +ATOM 5778 HA ARG A 349 -33.053 -65.675 37.065 1.00 20.00 H +ATOM 5779 HB2 ARG A 349 -30.624 -65.214 35.296 1.00 20.00 H +ATOM 5780 HB3 ARG A 349 -30.580 -65.383 37.083 1.00 20.00 H +ATOM 5781 HG2 ARG A 349 -31.460 -67.652 36.929 1.00 20.00 H +ATOM 5782 HG3 ARG A 349 -31.640 -67.490 35.149 1.00 20.00 H +ATOM 5783 HD2 ARG A 349 -29.645 -68.710 35.440 1.00 20.00 H +ATOM 5784 HD3 ARG A 349 -29.109 -67.029 35.103 1.00 20.00 H +ATOM 5785 HE ARG A 349 -29.233 -67.249 37.877 1.00 20.00 H +ATOM 5786 HH11 ARG A 349 -26.146 -69.221 36.230 1.00 20.00 H +ATOM 5787 HH12 ARG A 349 -27.533 -68.843 35.264 1.00 20.00 H +ATOM 5788 HH21 ARG A 349 -26.073 -68.599 38.430 1.00 20.00 H +ATOM 5789 HH22 ARG A 349 -27.405 -67.747 39.139 1.00 20.00 H +ATOM 2792 N LYS A 350 -33.436 -62.862 36.015 1.00 47.48 N +ATOM 2793 CA LYS A 350 -33.692 -61.473 36.410 1.00 51.33 C +ATOM 2794 C LYS A 350 -32.391 -60.677 36.536 1.00 50.31 C +ATOM 2795 O LYS A 350 -32.104 -60.050 37.560 1.00 50.78 O +ATOM 2796 CB LYS A 350 -34.501 -61.427 37.710 1.00 56.00 C +ATOM 2797 CG LYS A 350 -35.292 -60.138 37.944 1.00 60.20 C +ATOM 2798 CD LYS A 350 -36.098 -60.220 39.237 1.00 63.33 C +ATOM 2799 CE LYS A 350 -36.776 -58.897 39.570 1.00 66.31 C +ATOM 2800 NZ LYS A 350 -37.530 -58.949 40.858 1.00 71.02 N +ATOM 5790 H LYS A 350 -33.956 -63.239 35.248 1.00 20.00 H +ATOM 5791 HA LYS A 350 -34.298 -60.996 35.625 1.00 20.00 H +ATOM 5792 HB2 LYS A 350 -35.214 -62.265 37.696 1.00 20.00 H +ATOM 5793 HB3 LYS A 350 -33.802 -61.554 38.550 1.00 20.00 H +ATOM 5794 HG2 LYS A 350 -34.591 -59.292 38.009 1.00 20.00 H +ATOM 5795 HG3 LYS A 350 -35.980 -59.980 37.100 1.00 20.00 H +ATOM 5796 HD2 LYS A 350 -36.869 -60.997 39.126 1.00 20.00 H +ATOM 5797 HD3 LYS A 350 -35.421 -60.490 40.061 1.00 20.00 H +ATOM 5798 HE2 LYS A 350 -36.006 -58.115 39.643 1.00 20.00 H +ATOM 5799 HE3 LYS A 350 -37.477 -58.646 38.761 1.00 20.00 H +ATOM 5800 HZ1 LYS A 350 -38.054 -58.105 40.972 1.00 20.00 H +ATOM 5801 HZ2 LYS A 350 -38.154 -59.730 40.847 1.00 20.00 H +ATOM 5802 HZ3 LYS A 350 -36.887 -59.047 41.617 1.00 20.00 H +ATOM 2801 N ARG A 351 -31.593 -60.719 35.473 1.00 50.16 N +ATOM 2802 CA ARG A 351 -30.295 -60.066 35.461 1.00 54.08 C +ATOM 2803 C ARG A 351 -29.951 -59.696 34.027 1.00 54.57 C +ATOM 2804 O ARG A 351 -30.515 -60.241 33.074 1.00 51.45 O +ATOM 2805 CB ARG A 351 -29.209 -60.969 36.061 1.00 49.89 C +ATOM 2806 CG ARG A 351 -29.041 -62.286 35.311 1.00 49.75 C +ATOM 2807 CD ARG A 351 -28.029 -63.221 35.968 1.00 48.00 C +ATOM 2808 NE ARG A 351 -27.720 -64.370 35.117 1.00 46.38 N +ATOM 2809 CZ ARG A 351 -26.749 -65.248 35.356 1.00 52.83 C +ATOM 2810 NH1 ARG A 351 -25.976 -65.117 36.427 1.00 52.55 N +ATOM 2811 NH2 ARG A 351 -26.546 -66.257 34.517 1.00 53.19 N +ATOM 5803 H ARG A 351 -31.895 -61.214 34.658 1.00 20.00 H +ATOM 5804 HA ARG A 351 -30.345 -59.143 36.057 1.00 20.00 H +ATOM 5805 HB2 ARG A 351 -28.251 -60.428 36.036 1.00 20.00 H +ATOM 5806 HB3 ARG A 351 -29.477 -61.193 37.104 1.00 20.00 H +ATOM 5807 HG2 ARG A 351 -30.015 -62.795 35.273 1.00 20.00 H +ATOM 5808 HG3 ARG A 351 -28.702 -62.066 34.288 1.00 20.00 H +ATOM 5809 HD2 ARG A 351 -27.102 -62.662 36.162 1.00 20.00 H +ATOM 5810 HD3 ARG A 351 -28.445 -63.584 36.919 1.00 20.00 H +ATOM 5811 HE ARG A 351 -28.278 -64.505 34.298 1.00 20.00 H +ATOM 5812 HH11 ARG A 351 -25.244 -65.777 36.599 1.00 20.00 H +ATOM 5813 HH12 ARG A 351 -26.125 -64.359 37.062 1.00 20.00 H +ATOM 5814 HH21 ARG A 351 -25.813 -66.914 34.693 1.00 20.00 H +ATOM 5815 HH22 ARG A 351 -27.126 -66.360 33.709 1.00 20.00 H +ATOM 2812 N ILE A 352 -29.023 -58.754 33.882 1.00 51.58 N +ATOM 2813 CA ILE A 352 -28.551 -58.294 32.578 1.00 51.74 C +ATOM 2814 C ILE A 352 -27.033 -58.432 32.538 1.00 48.76 C +ATOM 2815 O ILE A 352 -26.330 -57.841 33.370 1.00 50.84 O +ATOM 2816 CB ILE A 352 -28.967 -56.844 32.288 1.00 51.16 C +ATOM 2817 CG1 ILE A 352 -30.481 -56.711 32.181 1.00 57.82 C +ATOM 2818 CG2 ILE A 352 -28.337 -56.367 31.001 1.00 45.77 C +ATOM 2819 CD1 ILE A 352 -30.922 -55.321 31.763 1.00 62.49 C +ATOM 5816 H ILE A 352 -28.630 -58.341 34.704 1.00 20.00 H +ATOM 5817 HA ILE A 352 -28.977 -58.936 31.793 1.00 20.00 H +ATOM 5818 HB ILE A 352 -28.615 -56.208 33.113 1.00 20.00 H +ATOM 5819 HG12 ILE A 352 -30.845 -57.434 31.436 1.00 20.00 H +ATOM 5820 HG13 ILE A 352 -30.924 -56.940 33.161 1.00 20.00 H +ATOM 5821 HG21 ILE A 352 -28.643 -55.329 30.805 1.00 20.00 H +ATOM 5822 HG22 ILE A 352 -27.242 -56.416 31.089 1.00 20.00 H +ATOM 5823 HG23 ILE A 352 -28.668 -57.009 30.171 1.00 20.00 H +ATOM 5824 HD11 ILE A 352 -32.020 -55.287 31.703 1.00 20.00 H +ATOM 5825 HD12 ILE A 352 -30.572 -54.587 32.504 1.00 20.00 H +ATOM 5826 HD13 ILE A 352 -30.494 -55.081 30.779 1.00 20.00 H +ATOM 2820 N GLY A 353 -26.530 -59.191 31.567 1.00 45.65 N +ATOM 2821 CA GLY A 353 -25.101 -59.423 31.442 1.00 48.09 C +ATOM 2822 C GLY A 353 -24.464 -58.515 30.406 1.00 48.39 C +ATOM 2823 O GLY A 353 -25.080 -58.162 29.403 1.00 49.09 O +ATOM 5827 H GLY A 353 -27.152 -59.612 30.907 1.00 20.00 H +ATOM 5828 HA2 GLY A 353 -24.625 -59.238 32.416 1.00 20.00 H +ATOM 5829 HA3 GLY A 353 -24.936 -60.470 31.146 1.00 20.00 H +ATOM 2824 N PHE A 354 -23.212 -58.147 30.669 1.00 46.36 N +ATOM 2825 CA PHE A 354 -22.409 -57.322 29.781 1.00 45.68 C +ATOM 2826 C PHE A 354 -21.072 -58.003 29.538 1.00 47.23 C +ATOM 2827 O PHE A 354 -20.482 -58.580 30.459 1.00 46.12 O +ATOM 2828 CB PHE A 354 -22.164 -55.928 30.373 1.00 47.80 C +ATOM 2829 CG PHE A 354 -23.402 -55.093 30.511 1.00 47.29 C +ATOM 2830 CD1 PHE A 354 -24.251 -55.262 31.590 1.00 47.58 C +ATOM 2831 CD2 PHE A 354 -23.706 -54.125 29.571 1.00 43.70 C +ATOM 2832 CE1 PHE A 354 -25.394 -54.488 31.718 1.00 45.13 C +ATOM 2833 CE2 PHE A 354 -24.837 -53.347 29.695 1.00 41.54 C +ATOM 2834 CZ PHE A 354 -25.684 -53.530 30.770 1.00 48.82 C +ATOM 5830 H PHE A 354 -22.800 -58.456 31.526 1.00 20.00 H +ATOM 5831 HA PHE A 354 -22.926 -57.206 28.817 1.00 20.00 H +ATOM 5832 HB2 PHE A 354 -21.717 -56.050 31.371 1.00 20.00 H +ATOM 5833 HB3 PHE A 354 -21.459 -55.394 29.719 1.00 20.00 H +ATOM 5834 HD1 PHE A 354 -24.021 -56.004 32.340 1.00 20.00 H +ATOM 5835 HD2 PHE A 354 -23.048 -53.977 28.728 1.00 20.00 H +ATOM 5836 HE1 PHE A 354 -26.056 -54.635 32.559 1.00 20.00 H +ATOM 5837 HE2 PHE A 354 -25.060 -52.595 28.952 1.00 20.00 H +ATOM 5838 HZ PHE A 354 -26.572 -52.924 30.868 1.00 20.00 H +ATOM 2835 N ALA A 355 -20.598 -57.932 28.299 1.00 44.72 N +ATOM 2836 CA ALA A 355 -19.283 -58.440 27.951 1.00 45.69 C +ATOM 2837 C ALA A 355 -18.767 -57.629 26.776 1.00 47.09 C +ATOM 2838 O ALA A 355 -19.542 -57.050 26.009 1.00 46.79 O +ATOM 2839 CB ALA A 355 -19.316 -59.935 27.617 1.00 42.07 C +ATOM 5839 H ALA A 355 -21.163 -57.517 27.586 1.00 20.00 H +ATOM 5840 HA ALA A 355 -18.600 -58.292 28.801 1.00 20.00 H +ATOM 5841 HB1 ALA A 355 -18.302 -60.276 27.360 1.00 20.00 H +ATOM 5842 HB2 ALA A 355 -19.682 -60.497 28.489 1.00 20.00 H +ATOM 5843 HB3 ALA A 355 -19.987 -60.105 26.763 1.00 20.00 H +ATOM 2840 N VAL A 356 -17.442 -57.572 26.661 1.00 45.58 N +ATOM 2841 CA VAL A 356 -16.819 -56.848 25.560 1.00 44.25 C +ATOM 2842 C VAL A 356 -17.290 -57.438 24.247 1.00 43.39 C +ATOM 2843 O VAL A 356 -17.080 -58.632 23.977 1.00 42.84 O +ATOM 2844 CB VAL A 356 -15.294 -56.902 25.667 1.00 44.53 C +ATOM 2845 CG1 VAL A 356 -14.672 -56.313 24.412 1.00 41.91 C +ATOM 2846 CG2 VAL A 356 -14.826 -56.165 26.909 1.00 41.61 C +ATOM 5844 H VAL A 356 -16.867 -58.031 27.338 1.00 20.00 H +ATOM 5845 HA VAL A 356 -17.130 -55.794 25.599 1.00 20.00 H +ATOM 5846 HB VAL A 356 -14.988 -57.956 25.748 1.00 20.00 H +ATOM 5847 HG11 VAL A 356 -13.576 -56.353 24.492 1.00 20.00 H +ATOM 5848 HG12 VAL A 356 -14.997 -56.892 23.535 1.00 20.00 H +ATOM 5849 HG13 VAL A 356 -14.993 -55.267 24.300 1.00 20.00 H +ATOM 5850 HG21 VAL A 356 -13.729 -56.212 26.972 1.00 20.00 H +ATOM 5851 HG22 VAL A 356 -15.145 -55.114 26.853 1.00 20.00 H +ATOM 5852 HG23 VAL A 356 -15.265 -56.635 27.801 1.00 20.00 H +ATOM 2847 N SER A 357 -17.934 -56.623 23.418 1.00 44.39 N +ATOM 2848 CA SER A 357 -18.432 -57.096 22.136 1.00 44.76 C +ATOM 2849 C SER A 357 -17.281 -57.419 21.196 1.00 41.93 C +ATOM 2850 O SER A 357 -16.324 -56.654 21.079 1.00 42.38 O +ATOM 2851 CB SER A 357 -19.338 -56.051 21.491 1.00 43.26 C +ATOM 2852 OG SER A 357 -19.576 -56.354 20.127 1.00 46.18 O +ATOM 5853 H SER A 357 -18.079 -55.669 23.680 1.00 20.00 H +ATOM 5854 HA SER A 357 -19.019 -58.013 22.292 1.00 20.00 H +ATOM 5855 HB2 SER A 357 -20.298 -56.028 22.027 1.00 20.00 H +ATOM 5856 HB3 SER A 357 -18.856 -55.065 21.561 1.00 20.00 H +ATOM 5857 HG SER A 357 -20.487 -56.184 19.919 1.00 20.00 H +ATOM 2853 N ALA A 358 -17.391 -58.548 20.502 1.00 42.95 N +ATOM 2854 CA ALA A 358 -16.382 -58.929 19.522 1.00 40.91 C +ATOM 2855 C ALA A 358 -16.424 -58.101 18.242 1.00 48.79 C +ATOM 2856 O ALA A 358 -15.526 -58.251 17.409 1.00 57.47 O +ATOM 2857 CB ALA A 358 -16.521 -60.408 19.154 1.00 43.18 C +ATOM 5858 H ALA A 358 -18.178 -59.145 20.655 1.00 20.00 H +ATOM 5859 HA ALA A 358 -15.389 -58.792 19.974 1.00 20.00 H +ATOM 5860 HB1 ALA A 358 -15.752 -60.676 18.414 1.00 20.00 H +ATOM 5861 HB2 ALA A 358 -16.392 -61.024 20.056 1.00 20.00 H +ATOM 5862 HB3 ALA A 358 -17.519 -60.587 18.727 1.00 20.00 H +ATOM 2858 N CYS A 359 -17.435 -57.256 18.040 1.00 42.62 N +ATOM 2859 CA CYS A 359 -17.518 -56.467 16.817 1.00 45.62 C +ATOM 2860 C CYS A 359 -17.422 -54.969 17.059 1.00 45.50 C +ATOM 2861 O CYS A 359 -17.631 -54.194 16.120 1.00 48.88 O +ATOM 2862 CB CYS A 359 -18.817 -56.772 16.054 1.00 51.46 C +ATOM 2863 SG CYS A 359 -20.315 -56.096 16.805 1.00 61.22 S +ATOM 5863 H CYS A 359 -18.146 -57.162 18.737 1.00 20.00 H +ATOM 5864 HA CYS A 359 -16.680 -56.752 16.164 1.00 20.00 H +ATOM 5865 HB2 CYS A 359 -18.724 -56.355 15.040 1.00 20.00 H +ATOM 5866 HB3 CYS A 359 -18.929 -57.865 15.992 1.00 20.00 H +ATOM 2864 N HIS A 360 -17.095 -54.540 18.274 1.00 43.85 N +ATOM 2865 CA HIS A 360 -17.195 -53.126 18.599 1.00 46.06 C +ATOM 2866 C HIS A 360 -16.067 -52.332 17.948 1.00 43.98 C +ATOM 2867 O HIS A 360 -14.954 -52.827 17.739 1.00 44.07 O +ATOM 2868 CB HIS A 360 -17.192 -52.914 20.114 1.00 44.48 C +ATOM 2869 CG HIS A 360 -15.835 -52.990 20.740 1.00 50.56 C +ATOM 2870 ND1 HIS A 360 -15.286 -54.170 21.192 1.00 48.29 N +ATOM 2871 CD2 HIS A 360 -14.922 -52.026 21.006 1.00 56.30 C +ATOM 2872 CE1 HIS A 360 -14.091 -53.932 21.702 1.00 54.25 C +ATOM 2873 NE2 HIS A 360 -13.847 -52.638 21.602 1.00 54.55 N +ATOM 5867 H HIS A 360 -16.780 -55.190 18.965 1.00 20.00 H +ATOM 5868 HA HIS A 360 -18.148 -52.740 18.208 1.00 20.00 H +ATOM 5869 HB2 HIS A 360 -17.614 -51.920 20.324 1.00 20.00 H +ATOM 5870 HB3 HIS A 360 -17.827 -53.687 20.572 1.00 20.00 H +ATOM 6047 HD1 HIS A 360 -15.724 -55.068 21.142 1.00 20.00 H +ATOM 5871 HD2 HIS A 360 -15.021 -50.972 20.790 1.00 20.00 H +ATOM 5872 HE1 HIS A 360 -13.427 -54.670 22.128 1.00 20.00 H +ATOM 2874 N VAL A 361 -16.382 -51.082 17.613 1.00 42.98 N +ATOM 2875 CA VAL A 361 -15.436 -50.203 16.938 1.00 43.45 C +ATOM 2876 C VAL A 361 -14.413 -49.693 17.941 1.00 45.30 C +ATOM 2877 O VAL A 361 -14.770 -49.183 19.012 1.00 48.79 O +ATOM 2878 CB VAL A 361 -16.178 -49.039 16.263 1.00 42.26 C +ATOM 2879 CG1 VAL A 361 -15.200 -48.117 15.559 1.00 45.42 C +ATOM 2880 CG2 VAL A 361 -17.233 -49.568 15.297 1.00 45.13 C +ATOM 5873 H VAL A 361 -17.295 -50.736 17.831 1.00 20.00 H +ATOM 5874 HA VAL A 361 -14.906 -50.771 16.159 1.00 20.00 H +ATOM 5875 HB VAL A 361 -16.691 -48.463 17.047 1.00 20.00 H +ATOM 5876 HG11 VAL A 361 -15.750 -47.292 15.083 1.00 20.00 H +ATOM 5877 HG12 VAL A 361 -14.489 -47.708 16.292 1.00 20.00 H +ATOM 5878 HG13 VAL A 361 -14.651 -48.682 14.791 1.00 20.00 H +ATOM 5879 HG21 VAL A 361 -17.754 -48.723 14.823 1.00 20.00 H +ATOM 5880 HG22 VAL A 361 -16.747 -50.180 14.523 1.00 20.00 H +ATOM 5881 HG23 VAL A 361 -17.959 -50.183 15.848 1.00 20.00 H +ATOM 2881 N HIS A 362 -13.133 -49.823 17.604 1.00 45.68 N +ATOM 2882 CA HIS A 362 -12.070 -49.264 18.427 1.00 50.94 C +ATOM 2883 C HIS A 362 -10.825 -49.066 17.571 1.00 50.90 C +ATOM 2884 O HIS A 362 -10.832 -49.304 16.360 1.00 52.56 O +ATOM 2885 CB HIS A 362 -11.785 -50.157 19.637 1.00 51.28 C +ATOM 2886 CG HIS A 362 -11.311 -51.530 19.278 1.00 52.95 C +ATOM 2887 ND1 HIS A 362 -12.172 -52.549 18.932 1.00 53.25 N +ATOM 2888 CD2 HIS A 362 -10.064 -52.055 19.221 1.00 51.30 C +ATOM 2889 CE1 HIS A 362 -11.476 -53.642 18.673 1.00 51.42 C +ATOM 2890 NE2 HIS A 362 -10.195 -53.370 18.845 1.00 51.18 N +ATOM 5882 H HIS A 362 -12.895 -50.316 16.767 1.00 20.00 H +ATOM 5883 HA HIS A 362 -12.388 -48.279 18.799 1.00 20.00 H +ATOM 5884 HB2 HIS A 362 -11.011 -49.673 20.250 1.00 20.00 H +ATOM 5885 HB3 HIS A 362 -12.711 -50.252 20.223 1.00 20.00 H +ATOM 6048 HD1 HIS A 362 -13.168 -52.473 18.884 1.00 20.00 H +ATOM 5886 HD2 HIS A 362 -9.140 -51.537 19.432 1.00 20.00 H +ATOM 5887 HE1 HIS A 362 -11.885 -54.595 18.372 1.00 20.00 H +ATOM 2891 N ASP A 363 -9.750 -48.619 18.213 1.00 46.93 N +ATOM 2892 CA ASP A 363 -8.477 -48.372 17.555 1.00 47.30 C +ATOM 2893 C ASP A 363 -7.415 -49.324 18.100 1.00 47.38 C +ATOM 2894 O ASP A 363 -7.681 -50.176 18.955 1.00 42.55 O +ATOM 2895 CB ASP A 363 -8.055 -46.908 17.717 1.00 53.64 C +ATOM 2896 CG ASP A 363 -7.966 -46.476 19.169 1.00 54.13 C +ATOM 2897 OD1 ASP A 363 -7.057 -46.948 19.886 1.00 55.85 O +ATOM 2898 OD2 ASP A 363 -8.800 -45.646 19.593 1.00 54.04 O +ATOM 5888 H ASP A 363 -9.820 -48.444 19.195 1.00 20.00 H +ATOM 5889 HA ASP A 363 -8.590 -48.572 16.479 1.00 20.00 H +ATOM 5890 HB2 ASP A 363 -7.068 -46.773 17.250 1.00 20.00 H +ATOM 5891 HB3 ASP A 363 -8.792 -46.272 17.206 1.00 20.00 H +ATOM 2899 N GLU A 364 -6.190 -49.165 17.594 1.00 49.44 N +ATOM 2900 CA GLU A 364 -5.135 -50.121 17.910 1.00 54.77 C +ATOM 2901 C GLU A 364 -4.759 -50.100 19.384 1.00 52.74 C +ATOM 2902 O GLU A 364 -4.238 -51.093 19.900 1.00 59.10 O +ATOM 2903 CB GLU A 364 -3.903 -49.847 17.049 1.00 54.23 C +ATOM 2904 CG GLU A 364 -4.059 -50.240 15.588 0.00 53.20 C +ATOM 2905 CD GLU A 364 -2.774 -50.082 14.802 0.00 54.73 C +ATOM 2906 OE1 GLU A 364 -1.887 -49.327 15.251 0.00 55.96 O +ATOM 2907 OE2 GLU A 364 -2.649 -50.719 13.735 0.00 54.57 O +ATOM 5892 H GLU A 364 -5.995 -48.388 16.996 1.00 20.00 H +ATOM 5893 HA GLU A 364 -5.494 -51.132 17.669 1.00 20.00 H +ATOM 5894 HB2 GLU A 364 -3.684 -48.770 17.094 1.00 20.00 H +ATOM 5895 HB3 GLU A 364 -3.057 -50.411 17.469 1.00 20.00 H +ATOM 5896 HG2 GLU A 364 -4.375 -51.292 15.538 0.00 20.00 H +ATOM 5897 HG3 GLU A 364 -4.831 -49.603 15.132 0.00 20.00 H +ATOM 2908 N PHE A 365 -5.037 -49.001 20.082 1.00 50.70 N +ATOM 2909 CA PHE A 365 -4.506 -48.800 21.420 1.00 52.49 C +ATOM 2910 C PHE A 365 -5.549 -48.805 22.526 1.00 55.99 C +ATOM 2911 O PHE A 365 -5.176 -48.959 23.691 1.00 50.73 O +ATOM 2912 CB PHE A 365 -3.712 -47.488 21.473 1.00 51.33 C +ATOM 2913 CG PHE A 365 -2.592 -47.430 20.471 1.00 58.21 C +ATOM 2914 CD1 PHE A 365 -1.464 -48.220 20.631 1.00 54.88 C +ATOM 2915 CD2 PHE A 365 -2.672 -46.600 19.363 1.00 62.36 C +ATOM 2916 CE1 PHE A 365 -0.435 -48.181 19.712 1.00 54.60 C +ATOM 2917 CE2 PHE A 365 -1.642 -46.557 18.440 1.00 63.90 C +ATOM 2918 CZ PHE A 365 -0.522 -47.349 18.617 1.00 57.12 C +ATOM 5898 H PHE A 365 -5.623 -48.299 19.677 1.00 20.00 H +ATOM 5899 HA PHE A 365 -3.799 -49.615 21.633 1.00 20.00 H +ATOM 5900 HB2 PHE A 365 -4.402 -46.654 21.275 1.00 20.00 H +ATOM 5901 HB3 PHE A 365 -3.285 -47.379 22.481 1.00 20.00 H +ATOM 5902 HD1 PHE A 365 -1.390 -48.875 21.486 1.00 20.00 H +ATOM 5903 HD2 PHE A 365 -3.546 -45.982 19.219 1.00 20.00 H +ATOM 5904 HE1 PHE A 365 0.438 -48.802 19.851 1.00 20.00 H +ATOM 5905 HE2 PHE A 365 -1.713 -45.905 17.582 1.00 20.00 H +ATOM 5906 HZ PHE A 365 0.283 -47.315 17.898 1.00 20.00 H +ATOM 2919 N ARG A 366 -6.829 -48.652 22.207 1.00 52.06 N +ATOM 2920 CA ARG A 366 -7.872 -48.720 23.217 1.00 53.00 C +ATOM 2921 C ARG A 366 -8.991 -49.640 22.755 1.00 51.93 C +ATOM 2922 O ARG A 366 -9.295 -49.727 21.563 1.00 51.05 O +ATOM 2923 CB ARG A 366 -8.442 -47.331 23.544 1.00 54.00 C +ATOM 2924 CG ARG A 366 -7.768 -46.670 24.722 1.00 62.41 C +ATOM 2925 CD ARG A 366 -8.592 -45.532 25.282 1.00 61.01 C +ATOM 2926 NE ARG A 366 -9.055 -44.614 24.248 1.00 59.34 N +ATOM 2927 CZ ARG A 366 -9.205 -43.308 24.434 1.00 55.93 C +ATOM 2928 NH1 ARG A 366 -8.914 -42.771 25.612 1.00 52.52 N +ATOM 2929 NH2 ARG A 366 -9.634 -42.538 23.443 1.00 54.10 N +ATOM 5907 H ARG A 366 -7.080 -48.487 21.253 1.00 20.00 H +ATOM 5908 HA ARG A 366 -7.447 -49.137 24.142 1.00 20.00 H +ATOM 5909 HB2 ARG A 366 -8.316 -46.686 22.662 1.00 20.00 H +ATOM 5910 HB3 ARG A 366 -9.513 -47.438 23.770 1.00 20.00 H +ATOM 5911 HG2 ARG A 366 -7.617 -47.421 25.512 1.00 20.00 H +ATOM 5912 HG3 ARG A 366 -6.793 -46.277 24.398 1.00 20.00 H +ATOM 5913 HD2 ARG A 366 -9.468 -45.952 25.798 1.00 20.00 H +ATOM 5914 HD3 ARG A 366 -7.976 -44.972 26.001 1.00 20.00 H +ATOM 5915 HE ARG A 366 -9.272 -44.990 23.347 1.00 20.00 H +ATOM 5916 HH11 ARG A 366 -9.018 -41.786 25.752 1.00 20.00 H +ATOM 5917 HH12 ARG A 366 -8.590 -43.351 26.360 1.00 20.00 H +ATOM 5918 HH21 ARG A 366 -9.738 -41.553 23.584 1.00 20.00 H +ATOM 5919 HH22 ARG A 366 -9.854 -42.942 22.555 1.00 20.00 H +ATOM 2930 N THR A 367 -9.581 -50.353 23.711 0.50 49.94 N +ATOM 2931 CA THR A 367 -10.766 -51.162 23.470 0.50 49.73 C +ATOM 2932 C THR A 367 -11.800 -50.856 24.542 0.50 49.33 C +ATOM 2933 O THR A 367 -11.491 -50.273 25.584 0.50 50.58 O +ATOM 2934 CB THR A 367 -10.468 -52.675 23.478 0.50 49.58 C +ATOM 2935 OG1 THR A 367 -9.971 -53.067 24.765 0.50 48.81 O +ATOM 2936 CG2 THR A 367 -9.457 -53.045 22.406 0.50 48.86 C +ATOM 5920 H THR A 367 -9.194 -50.332 24.633 0.50 20.00 H +ATOM 5921 HA THR A 367 -11.192 -50.901 22.490 0.50 20.00 H +ATOM 5922 HB THR A 367 -11.406 -53.209 23.268 0.50 20.00 H +ATOM 5923 HG1 THR A 367 -10.693 -53.360 25.308 0.50 20.00 H +ATOM 5924 HG21 THR A 367 -9.267 -54.128 22.438 0.50 20.00 H +ATOM 5925 HG22 THR A 367 -9.855 -52.772 21.417 0.50 20.00 H +ATOM 5926 HG23 THR A 367 -8.517 -52.502 22.586 0.50 20.00 H +ATOM 2937 N ALA A 368 -13.041 -51.248 24.272 1.00 48.28 N +ATOM 2938 CA ALA A 368 -14.063 -51.210 25.302 1.00 42.16 C +ATOM 2939 C ALA A 368 -13.778 -52.321 26.307 1.00 46.57 C +ATOM 2940 O ALA A 368 -13.078 -53.290 26.012 1.00 41.41 O +ATOM 2941 CB ALA A 368 -15.459 -51.364 24.694 1.00 37.40 C +ATOM 5927 H ALA A 368 -13.272 -51.571 23.354 1.00 20.00 H +ATOM 5928 HA ALA A 368 -14.018 -50.245 25.827 1.00 20.00 H +ATOM 5929 HB1 ALA A 368 -16.213 -51.332 25.494 1.00 20.00 H +ATOM 5930 HB2 ALA A 368 -15.642 -50.544 23.984 1.00 20.00 H +ATOM 5931 HB3 ALA A 368 -15.525 -52.327 24.167 1.00 20.00 H +ATOM 2942 N ALA A 369 -14.307 -52.173 27.516 1.00 44.08 N +ATOM 2943 CA ALA A 369 -13.915 -53.080 28.583 1.00 45.75 C +ATOM 2944 C ALA A 369 -15.068 -53.352 29.533 1.00 44.38 C +ATOM 2945 O ALA A 369 -15.944 -52.512 29.743 1.00 47.47 O +ATOM 2946 CB ALA A 369 -12.724 -52.532 29.387 1.00 45.55 C +ATOM 5932 H ALA A 369 -14.969 -51.444 27.691 1.00 20.00 H +ATOM 5933 HA ALA A 369 -13.607 -54.038 28.139 1.00 20.00 H +ATOM 5934 HB1 ALA A 369 -12.459 -53.244 30.182 1.00 20.00 H +ATOM 5935 HB2 ALA A 369 -11.863 -52.393 28.717 1.00 20.00 H +ATOM 5936 HB3 ALA A 369 -12.999 -51.567 29.837 1.00 20.00 H +ATOM 2947 N VAL A 370 -15.044 -54.553 30.100 1.00 46.80 N +ATOM 2948 CA VAL A 370 -15.902 -54.952 31.206 1.00 48.41 C +ATOM 2949 C VAL A 370 -15.003 -55.615 32.240 1.00 49.65 C +ATOM 2950 O VAL A 370 -14.378 -56.642 31.952 1.00 52.56 O +ATOM 2951 CB VAL A 370 -17.015 -55.911 30.759 1.00 48.06 C +ATOM 2952 CG1 VAL A 370 -17.917 -56.245 31.924 1.00 43.89 C +ATOM 2953 CG2 VAL A 370 -17.814 -55.300 29.618 1.00 43.90 C +ATOM 5937 H VAL A 370 -14.395 -55.226 29.744 1.00 20.00 H +ATOM 5938 HA VAL A 370 -16.365 -54.062 31.657 1.00 20.00 H +ATOM 5939 HB VAL A 370 -16.547 -56.839 30.399 1.00 20.00 H +ATOM 5940 HG11 VAL A 370 -18.709 -56.932 31.590 1.00 20.00 H +ATOM 5941 HG12 VAL A 370 -17.327 -56.725 32.719 1.00 20.00 H +ATOM 5942 HG13 VAL A 370 -18.372 -55.322 32.312 1.00 20.00 H +ATOM 5943 HG21 VAL A 370 -18.606 -55.998 29.309 1.00 20.00 H +ATOM 5944 HG22 VAL A 370 -18.268 -54.355 29.953 1.00 20.00 H +ATOM 5945 HG23 VAL A 370 -17.146 -55.104 28.766 1.00 20.00 H +ATOM 2954 N GLU A 371 -14.916 -55.019 33.427 0.50 49.21 N +ATOM 2955 CA GLU A 371 -13.992 -55.482 34.452 0.50 49.52 C +ATOM 2956 C GLU A 371 -14.684 -55.536 35.805 0.50 49.05 C +ATOM 2957 O GLU A 371 -15.617 -54.776 36.080 0.50 46.70 O +ATOM 2958 CB GLU A 371 -12.753 -54.575 34.544 0.50 50.67 C +ATOM 2959 CG GLU A 371 -11.966 -54.443 33.246 0.50 54.24 C +ATOM 2960 CD GLU A 371 -11.194 -55.701 32.887 0.50 55.57 C +ATOM 2961 OE1 GLU A 371 -10.993 -56.559 33.772 0.50 59.58 O +ATOM 2962 OE2 GLU A 371 -10.782 -55.828 31.715 0.50 57.09 O +ATOM 5946 H GLU A 371 -15.502 -54.232 33.620 0.50 20.00 H +ATOM 5947 HA GLU A 371 -13.653 -56.497 34.198 0.50 20.00 H +ATOM 5948 HB2 GLU A 371 -13.084 -53.571 34.848 0.50 20.00 H +ATOM 5949 HB3 GLU A 371 -12.082 -54.988 35.312 0.50 20.00 H +ATOM 5950 HG2 GLU A 371 -12.670 -54.220 32.431 0.50 20.00 H +ATOM 5951 HG3 GLU A 371 -11.252 -53.613 33.352 0.50 20.00 H +ATOM 2963 N GLY A 372 -14.205 -56.442 36.652 1.00 49.57 N +ATOM 2964 CA GLY A 372 -14.724 -56.601 37.991 1.00 52.99 C +ATOM 2965 C GLY A 372 -13.958 -57.661 38.758 1.00 51.20 C +ATOM 2966 O GLY A 372 -13.096 -58.353 38.205 1.00 46.21 O +ATOM 5952 H GLY A 372 -13.458 -57.035 36.351 1.00 20.00 H +ATOM 5953 HA2 GLY A 372 -14.640 -55.642 38.524 1.00 20.00 H +ATOM 5954 HA3 GLY A 372 -15.782 -56.896 37.932 1.00 20.00 H +ATOM 2967 N PRO A 373 -14.259 -57.824 40.056 1.00 50.52 N +ATOM 2968 CA PRO A 373 -15.234 -57.087 40.860 1.00 50.76 C +ATOM 2969 C PRO A 373 -14.636 -55.878 41.569 1.00 57.01 C +ATOM 2970 O PRO A 373 -13.416 -55.716 41.612 1.00 55.93 O +ATOM 2971 CB PRO A 373 -15.682 -58.131 41.879 1.00 52.51 C +ATOM 2972 CG PRO A 373 -14.430 -58.916 42.128 1.00 50.75 C +ATOM 2973 CD PRO A 373 -13.697 -58.962 40.806 1.00 52.28 C +ATOM 5955 HA PRO A 373 -16.090 -56.774 40.244 1.00 20.00 H +ATOM 5956 HB2 PRO A 373 -16.040 -57.654 42.803 1.00 20.00 H +ATOM 5957 HB3 PRO A 373 -16.475 -58.772 41.466 1.00 20.00 H +ATOM 5958 HG2 PRO A 373 -13.812 -58.419 42.890 1.00 20.00 H +ATOM 5959 HG3 PRO A 373 -14.677 -59.934 42.463 1.00 20.00 H +ATOM 5960 HD2 PRO A 373 -12.614 -58.838 40.953 1.00 20.00 H +ATOM 5961 HD3 PRO A 373 -13.890 -59.910 40.283 1.00 20.00 H +ATOM 2974 N PHE A 374 -15.500 -55.037 42.130 1.00 59.32 N +ATOM 2975 CA PHE A 374 -15.075 -53.884 42.908 1.00 59.29 C +ATOM 2976 C PHE A 374 -15.898 -53.807 44.182 1.00 61.39 C +ATOM 2977 O PHE A 374 -17.117 -54.000 44.157 1.00 64.85 O +ATOM 2978 CB PHE A 374 -15.228 -52.581 42.119 1.00 57.48 C +ATOM 2979 CG PHE A 374 -14.502 -52.576 40.805 1.00 59.05 C +ATOM 2980 CD1 PHE A 374 -13.140 -52.316 40.745 1.00 52.20 C +ATOM 2981 CD2 PHE A 374 -15.184 -52.823 39.628 1.00 57.99 C +ATOM 2982 CE1 PHE A 374 -12.476 -52.309 39.532 1.00 55.38 C +ATOM 2983 CE2 PHE A 374 -14.527 -52.816 38.413 1.00 56.97 C +ATOM 2984 CZ PHE A 374 -13.173 -52.559 38.363 1.00 57.46 C +ATOM 5962 H PHE A 374 -16.479 -55.204 42.013 1.00 20.00 H +ATOM 5963 HA PHE A 374 -14.016 -54.000 43.183 1.00 20.00 H +ATOM 5964 HB2 PHE A 374 -16.298 -52.418 41.924 1.00 20.00 H +ATOM 5965 HB3 PHE A 374 -14.838 -51.756 42.733 1.00 20.00 H +ATOM 5966 HD1 PHE A 374 -12.593 -52.117 41.655 1.00 20.00 H +ATOM 5967 HD2 PHE A 374 -16.245 -53.024 39.659 1.00 20.00 H +ATOM 5968 HE1 PHE A 374 -11.415 -52.109 39.497 1.00 20.00 H +ATOM 5969 HE2 PHE A 374 -15.074 -53.012 37.502 1.00 20.00 H +ATOM 5970 HZ PHE A 374 -12.658 -52.553 37.414 1.00 20.00 H +ATOM 2985 N VAL A 375 -15.225 -53.525 45.294 1.00 56.93 N +ATOM 2986 CA VAL A 375 -15.911 -53.355 46.567 1.00 58.75 C +ATOM 2987 C VAL A 375 -16.670 -52.036 46.556 1.00 61.94 C +ATOM 2988 O VAL A 375 -16.073 -50.961 46.681 1.00 62.90 O +ATOM 2989 CB VAL A 375 -14.924 -53.415 47.747 1.00 57.42 C +ATOM 2990 CG1 VAL A 375 -15.620 -53.005 49.038 1.00 59.53 C +ATOM 2991 CG2 VAL A 375 -14.344 -54.812 47.877 1.00 51.92 C +ATOM 5971 H VAL A 375 -14.231 -53.428 45.255 1.00 20.00 H +ATOM 5972 HA VAL A 375 -16.640 -54.169 46.693 1.00 20.00 H +ATOM 5973 HB VAL A 375 -14.104 -52.709 47.550 1.00 20.00 H +ATOM 5974 HG11 VAL A 375 -14.904 -53.052 49.872 1.00 20.00 H +ATOM 5975 HG12 VAL A 375 -16.000 -51.978 48.939 1.00 20.00 H +ATOM 5976 HG13 VAL A 375 -16.459 -53.689 49.236 1.00 20.00 H +ATOM 5977 HG21 VAL A 375 -13.641 -54.841 48.723 1.00 20.00 H +ATOM 5978 HG22 VAL A 375 -15.157 -55.532 48.052 1.00 20.00 H +ATOM 5979 HG23 VAL A 375 -13.813 -55.076 46.951 1.00 20.00 H +ATOM 2992 N THR A 376 -17.987 -52.109 46.391 1.00 65.07 N +ATOM 2993 CA THR A 376 -18.854 -50.942 46.457 1.00 67.62 C +ATOM 2994 C THR A 376 -19.892 -51.189 47.539 1.00 70.15 C +ATOM 2995 O THR A 376 -20.718 -52.100 47.414 1.00 74.91 O +ATOM 2996 CB THR A 376 -19.533 -50.669 45.113 1.00 73.55 C +ATOM 2997 OG1 THR A 376 -18.562 -50.729 44.061 1.00 77.36 O +ATOM 2998 CG2 THR A 376 -20.170 -49.289 45.119 1.00 73.13 C +ATOM 5980 H THR A 376 -18.399 -53.003 46.214 1.00 20.00 H +ATOM 5981 HA THR A 376 -18.260 -50.058 46.734 1.00 20.00 H +ATOM 5982 HB THR A 376 -20.316 -51.424 44.950 1.00 20.00 H +ATOM 5983 HG1 THR A 376 -17.717 -50.450 44.393 1.00 20.00 H +ATOM 5984 HG21 THR A 376 -20.654 -49.104 44.149 1.00 20.00 H +ATOM 5985 HG22 THR A 376 -20.922 -49.236 45.920 1.00 20.00 H +ATOM 5986 HG23 THR A 376 -19.395 -48.528 45.292 1.00 20.00 H +ATOM 2999 N LEU A 377 -19.845 -50.387 48.595 1.00 70.50 N +ATOM 3000 CA LEU A 377 -20.760 -50.547 49.713 1.00 72.06 C +ATOM 3001 C LEU A 377 -21.992 -49.669 49.527 1.00 78.83 C +ATOM 3002 O LEU A 377 -21.977 -48.681 48.788 1.00 83.38 O +ATOM 3003 CB LEU A 377 -20.064 -50.202 51.030 1.00 69.44 C +ATOM 3004 CG LEU A 377 -18.655 -50.773 51.200 1.00 69.12 C +ATOM 3005 CD1 LEU A 377 -18.067 -50.385 52.551 1.00 72.28 C +ATOM 3006 CD2 LEU A 377 -18.656 -52.283 51.022 1.00 70.40 C +ATOM 5987 H LEU A 377 -19.164 -49.655 48.622 1.00 20.00 H +ATOM 5988 HA LEU A 377 -21.089 -51.596 49.763 1.00 20.00 H +ATOM 5989 HB2 LEU A 377 -19.996 -49.106 51.101 1.00 20.00 H +ATOM 5990 HB3 LEU A 377 -20.686 -50.585 51.852 1.00 20.00 H +ATOM 5991 HG LEU A 377 -18.018 -50.339 50.416 1.00 20.00 H +ATOM 5992 HD11 LEU A 377 -17.056 -50.808 52.646 1.00 20.00 H +ATOM 5993 HD12 LEU A 377 -18.015 -49.289 52.627 1.00 20.00 H +ATOM 5994 HD13 LEU A 377 -18.706 -50.778 53.355 1.00 20.00 H +ATOM 5995 HD21 LEU A 377 -17.633 -52.668 51.149 1.00 20.00 H +ATOM 5996 HD22 LEU A 377 -19.316 -52.740 51.774 1.00 20.00 H +ATOM 5997 HD23 LEU A 377 -19.020 -52.533 50.014 1.00 20.00 H +ATOM 3007 N ASP A 378 -23.067 -50.048 50.216 1.00 79.01 N +ATOM 3008 CA ASP A 378 -24.318 -49.289 50.224 1.00 80.11 C +ATOM 3009 C ASP A 378 -24.830 -49.058 48.805 1.00 82.25 C +ATOM 3010 O ASP A 378 -25.123 -47.932 48.396 1.00 87.32 O +ATOM 3011 CB ASP A 378 -24.146 -47.963 50.967 1.00 78.88 C +ATOM 3012 CG ASP A 378 -23.660 -48.153 52.390 1.00 80.37 C +ATOM 3013 OD1 ASP A 378 -24.281 -48.945 53.131 1.00 83.97 O +ATOM 3014 OD2 ASP A 378 -22.648 -47.523 52.764 1.00 84.50 O +ATOM 5998 H ASP A 378 -23.017 -50.890 50.753 1.00 20.00 H +ATOM 5999 HA ASP A 378 -25.078 -49.876 50.762 1.00 20.00 H +ATOM 6000 HB2 ASP A 378 -23.414 -47.347 50.424 1.00 20.00 H +ATOM 6001 HB3 ASP A 378 -25.116 -47.444 50.992 1.00 20.00 H +ATOM 3015 N MET A 379 -24.932 -50.150 48.045 1.00 76.42 N +ATOM 3016 CA MET A 379 -25.382 -50.049 46.663 1.00 76.42 C +ATOM 3017 C MET A 379 -26.896 -49.956 46.553 1.00 80.66 C +ATOM 3018 O MET A 379 -27.404 -49.355 45.600 1.00 83.51 O +ATOM 3019 CB MET A 379 -24.876 -51.240 45.850 1.00 72.23 C +ATOM 3020 CG MET A 379 -23.410 -51.167 45.469 1.00 67.37 C +ATOM 3021 SD MET A 379 -22.924 -52.542 44.408 1.00 62.51 S +ATOM 3022 CE MET A 379 -23.325 -53.938 45.456 1.00 65.01 C +ATOM 6002 H MET A 379 -24.698 -51.044 48.427 1.00 20.00 H +ATOM 6003 HA MET A 379 -24.956 -49.136 46.221 1.00 20.00 H +ATOM 6004 HB2 MET A 379 -25.031 -52.152 46.445 1.00 20.00 H +ATOM 6005 HB3 MET A 379 -25.468 -51.300 44.925 1.00 20.00 H +ATOM 6006 HG2 MET A 379 -23.228 -50.223 44.934 1.00 20.00 H +ATOM 6007 HG3 MET A 379 -22.802 -51.193 46.386 1.00 20.00 H +ATOM 6008 HE1 MET A 379 -22.771 -54.825 45.114 1.00 20.00 H +ATOM 6009 HE2 MET A 379 -23.045 -53.709 46.495 1.00 20.00 H +ATOM 6010 HE3 MET A 379 -24.405 -54.138 45.403 1.00 20.00 H +ATOM 3023 N GLU A 380 -27.632 -50.546 47.498 1.00 81.90 N +ATOM 3024 CA GLU A 380 -29.082 -50.381 47.493 1.00 78.32 C +ATOM 3025 C GLU A 380 -29.476 -48.928 47.714 1.00 77.91 C +ATOM 3026 O GLU A 380 -30.558 -48.506 47.288 1.00 85.12 O +ATOM 3027 CB GLU A 380 -29.727 -51.278 48.551 1.00 77.36 C +ATOM 3028 CG GLU A 380 -29.909 -52.727 48.123 0.00 74.02 C +ATOM 3029 CD GLU A 380 -28.598 -53.482 48.018 0.00 74.33 C +ATOM 3030 OE1 GLU A 380 -27.727 -53.297 48.895 0.00 75.26 O +ATOM 3031 OE2 GLU A 380 -28.437 -54.261 47.055 0.00 73.81 O +ATOM 6011 H GLU A 380 -27.192 -51.098 48.206 1.00 20.00 H +ATOM 6012 HA GLU A 380 -29.468 -50.690 46.510 1.00 20.00 H +ATOM 6013 HB2 GLU A 380 -29.092 -51.262 49.449 1.00 20.00 H +ATOM 6014 HB3 GLU A 380 -30.717 -50.865 48.795 1.00 20.00 H +ATOM 6015 HG2 GLU A 380 -30.547 -53.234 48.862 0.00 20.00 H +ATOM 6016 HG3 GLU A 380 -30.403 -52.743 47.140 0.00 20.00 H +ATOM 3032 N ASP A 381 -28.614 -48.147 48.369 1.00 74.17 N +ATOM 3033 CA ASP A 381 -28.905 -46.730 48.562 1.00 75.10 C +ATOM 3034 C ASP A 381 -28.968 -45.982 47.240 1.00 74.42 C +ATOM 3035 O ASP A 381 -29.650 -44.958 47.142 1.00 78.58 O +ATOM 3036 CB ASP A 381 -27.856 -46.086 49.467 1.00 77.23 C +ATOM 3037 CG ASP A 381 -27.969 -46.542 50.900 1.00 78.46 C +ATOM 3038 OD1 ASP A 381 -28.852 -47.377 51.186 1.00 90.72 O +ATOM 3039 OD2 ASP A 381 -27.175 -46.065 51.742 1.00 81.36 O +ATOM 6017 H ASP A 381 -27.765 -48.535 48.729 1.00 20.00 H +ATOM 6018 HA ASP A 381 -29.883 -46.633 49.055 1.00 20.00 H +ATOM 6019 HB2 ASP A 381 -26.856 -46.350 49.091 1.00 20.00 H +ATOM 6020 HB3 ASP A 381 -27.984 -44.994 49.433 1.00 20.00 H +ATOM 3040 N CYS A 382 -28.266 -46.472 46.217 1.00 67.68 N +ATOM 3041 CA CYS A 382 -28.214 -45.767 44.942 1.00 67.99 C +ATOM 3042 C CYS A 382 -29.539 -45.806 44.198 1.00 70.95 C +ATOM 3043 O CYS A 382 -29.714 -45.066 43.225 1.00 71.39 O +ATOM 3044 CB CYS A 382 -27.108 -46.352 44.065 1.00 64.20 C +ATOM 3045 SG CYS A 382 -25.468 -46.264 44.825 1.00 69.28 S +ATOM 6021 H CYS A 382 -27.770 -47.333 46.326 1.00 20.00 H +ATOM 6022 HA CYS A 382 -27.967 -44.713 45.134 1.00 20.00 H +ATOM 6023 HB2 CYS A 382 -27.343 -47.408 43.864 1.00 20.00 H +ATOM 6024 HB3 CYS A 382 -27.083 -45.795 43.117 1.00 20.00 H +ATOM 3046 N GLY A 383 -30.471 -46.653 44.628 1.00 73.16 N +ATOM 3047 CA GLY A 383 -31.746 -46.753 43.940 1.00 71.32 C +ATOM 3048 C GLY A 383 -32.705 -45.665 44.398 1.00 76.28 C +ATOM 3049 O GLY A 383 -32.873 -45.430 45.597 1.00 75.43 O +ATOM 6025 H GLY A 383 -30.292 -47.224 45.429 1.00 20.00 H +ATOM 6026 HA2 GLY A 383 -31.579 -46.651 42.858 1.00 20.00 H +ATOM 6027 HA3 GLY A 383 -32.192 -47.736 44.151 1.00 20.00 H +ATOM 3050 N TYR A 384 -33.357 -45.016 43.437 1.00 81.46 N +ATOM 3051 CA TYR A 384 -34.386 -44.035 43.766 1.00 84.09 C +ATOM 3052 C TYR A 384 -35.623 -44.792 44.224 1.00 81.17 C +ATOM 3053 O TYR A 384 -36.384 -45.320 43.412 1.00 75.34 O +ATOM 3054 CB TYR A 384 -34.687 -43.141 42.571 1.00 86.26 C +ATOM 3055 CG TYR A 384 -35.716 -42.086 42.890 1.00 89.03 C +ATOM 3056 CD1 TYR A 384 -35.429 -41.056 43.775 1.00 92.14 C +ATOM 3057 CD2 TYR A 384 -36.974 -42.122 42.315 1.00 88.82 C +ATOM 3058 CE1 TYR A 384 -36.367 -40.090 44.075 1.00 96.00 C +ATOM 3059 CE2 TYR A 384 -37.920 -41.161 42.606 1.00 91.13 C +ATOM 3060 CZ TYR A 384 -37.611 -40.146 43.488 1.00 94.49 C +ATOM 3061 OH TYR A 384 -38.544 -39.184 43.786 1.00 98.58 O +ATOM 6028 H TYR A 384 -33.140 -45.202 42.479 1.00 20.00 H +ATOM 6029 HA TYR A 384 -34.035 -43.403 44.596 1.00 20.00 H +ATOM 6030 HB2 TYR A 384 -33.757 -42.645 42.258 1.00 20.00 H +ATOM 6031 HB3 TYR A 384 -35.064 -43.766 41.748 1.00 20.00 H +ATOM 6032 HD1 TYR A 384 -34.454 -41.010 44.237 1.00 20.00 H +ATOM 6033 HD2 TYR A 384 -37.220 -42.917 41.626 1.00 20.00 H +ATOM 6034 HE1 TYR A 384 -36.127 -39.295 44.766 1.00 20.00 H +ATOM 6035 HE2 TYR A 384 -38.896 -41.203 42.146 1.00 20.00 H +ATOM 6036 HH TYR A 384 -38.415 -38.883 44.678 1.00 20.00 H +ATOM 3062 N ASN A 385 -35.826 -44.841 45.533 1.00 86.52 N +ATOM 3063 CA ASN A 385 -36.824 -45.713 46.134 1.00 88.18 C +ATOM 3064 C ASN A 385 -38.248 -45.275 45.812 1.00 88.96 C +ATOM 3065 O ASN A 385 -38.868 -45.804 44.877 1.00 91.58 O +ATOM 3066 CB ASN A 385 -36.601 -45.773 47.645 1.00 86.85 C +ATOM 3067 CG ASN A 385 -35.171 -46.142 47.997 1.00 86.88 C +ATOM 3068 OD1 ASN A 385 -34.762 -47.294 47.847 1.00 89.16 O +ATOM 3069 ND2 ASN A 385 -34.400 -45.162 48.454 1.00 90.91 N +ATOM 3070 OXT ASN A 385 -38.841 -44.300 46.553 0.00 99.99 O +ATOM 6037 H ASN A 385 -35.274 -44.258 46.129 1.00 20.00 H +ATOM 6038 HA ASN A 385 -36.688 -46.729 45.736 1.00 20.00 H +ATOM 6039 HB2 ASN A 385 -36.829 -44.787 48.077 1.00 20.00 H +ATOM 6040 HB3 ASN A 385 -37.278 -46.527 48.074 1.00 20.00 H +ATOM 6041 HD21 ASN A 385 -33.446 -45.346 48.692 1.00 20.00 H +ATOM 6042 HD22 ASN A 385 -34.773 -44.240 48.560 1.00 20.00 H +TER 6043 ASN A 385 +END diff --git a/example/lig_16.mol2 b/example/lig_16.mol2 new file mode 100644 index 0000000..008ba5c --- /dev/null +++ b/example/lig_16.mol2 @@ -0,0 +1,113 @@ +@MOLECULE +lig_16 + 51 54 0 0 0 +SMALL +USER_CHARGES + +@ATOM + 1 C1 -39.2331 -44.9942 16.9142 C.ar 1 <0> -0.1500 + 2 C2 -36.6629 -44.0057 15.9801 C.ar 1 <0> -0.1500 + 3 C3 -35.6745 -45.2767 17.7813 C.ar 1 <0> -0.1500 + 4 C4 -40.4927 -45.1974 17.4728 C.ar 1 <0> -0.1500 + 5 C5 -35.3988 -43.8111 15.4237 C.ar 1 <0> -0.1500 + 6 C6 -34.4103 -45.0822 17.2249 C.ar 1 <0> -0.1500 + 7 C7 -38.2526 -45.0777 19.1181 C.ar 1 <0> -0.1500 + 8 C8 -36.8008 -44.7385 17.1590 C.ar 1 <0> 0.0000 + 9 C9 -38.1120 -44.9405 17.7363 C.ar 1 <0> 0.0000 + 10 C10 -39.5175 -45.2692 19.6995 C.ar 1 <0> -0.1435 + 11 C11 -40.6341 -45.3506 18.8562 C.ar 1 <0> 0.0825 + 12 C12 -34.2725 -44.3493 16.0460 C.ar 1 <0> 0.0825 + 13 C13 -38.9165 -44.2717 21.9586 C.2 1 <0> 0.8520 + 14 C14 -37.9817 -46.2800 22.6094 C.cat 1 <0> 1.2000 + 15 C15 -41.1407 -45.3796 21.6207 C.3 1 <0> 0.0000 + 16 C16 -39.6736 -45.3894 21.1922 C.3 1 <0> 0.5321 + 17 C17 -42.0574 -46.1044 20.6214 C.3 1 <0> 0.2800 + 18 C18 -43.5188 -45.8448 21.0229 C.3 1 <0> 0.0000 + 19 C19 -41.8387 -47.6238 20.5761 C.3 1 <0> 0.0000 + 20 C20 -37.0441 -44.1736 23.6714 C.3 1 <0> 0.3276 + 21 C21 -31.9306 -44.7375 16.1904 C.3 1 <0> 0.2800 + 22 N1 -37.9334 -44.9186 22.7880 N.am 1 <0> -0.7373 + 23 N2 -38.9719 -46.6074 21.6806 N.pl3 1 <0> -0.8443 + 24 N3 -37.1886 -47.2122 23.2290 N.pl3 1 <0> -0.9667 + 25 O1 -39.1045 -43.0685 21.8767 O.2 1 <0> -0.5700 + 26 O2 -41.9143 -45.5637 19.2965 O.3 1 <0> -0.3625 + 27 O3 -33.0393 -44.1598 15.5026 O.3 1 <0> -0.3625 + 28 H1 -39.1422 -44.8846 15.8363 H 1 <0> 0.1500 + 29 H2 -37.5314 -43.5799 15.4833 H 1 <0> 0.1500 + 30 H3 -35.7654 -45.8504 18.7006 H 1 <0> 0.1500 + 31 H4 -41.3629 -45.2474 16.8232 H 1 <0> 0.1500 + 32 H5 -35.2978 -43.2395 14.5051 H 1 <0> 0.1500 + 33 H6 -33.5364 -45.5040 17.7139 H 1 <0> 0.1500 + 34 H7 -37.3697 -45.0309 19.7533 H 1 <0> 0.1500 + 35 H8 -41.2514 -45.8039 22.6270 H 1 <0> 0.0000 + 36 H9 -41.4742 -44.3338 21.6881 H 1 <0> 0.0000 + 37 H10 -44.1779 -46.3513 20.3251 H 1 <0> 0.0000 + 38 H11 -43.7131 -44.7774 20.9990 H 1 <0> 0.0000 + 39 H12 -43.6880 -46.2242 22.0256 H 1 <0> 0.0000 + 40 H13 -42.5176 -48.0646 19.8521 H 1 <0> 0.0000 + 41 H14 -42.0313 -48.0454 21.5581 H 1 <0> 0.0000 + 42 H15 -40.8130 -47.8321 20.2860 H 1 <0> 0.0000 + 43 H16 -37.5160 -44.0625 24.6589 H 1 <0> 0.0000 + 44 H17 -36.0938 -44.7172 23.7783 H 1 <0> 0.0000 + 45 H18 -36.8513 -43.1788 23.2434 H 1 <0> 0.0000 + 46 H19 -31.0079 -44.5111 15.6507 H 1 <0> 0.0000 + 47 H20 -32.0680 -45.8195 16.2609 H 1 <0> 0.0000 + 48 H21 -31.8756 -44.3130 17.1957 H 1 <0> 0.0000 + 49 H22 -39.1608 -47.5673 21.4038 H 1 <0> 0.4500 + 50 H23 -36.5050 -46.8926 23.8746 H 1 <0> 0.4500 + 51 H24 -37.3291 -48.1702 23.0077 H 1 <0> 0.4500 +@BOND + 1 1 4 ar + 2 1 9 ar + 3 2 5 ar + 4 2 8 ar + 5 3 6 ar + 6 3 8 ar + 7 4 11 ar + 8 5 12 ar + 9 6 12 ar + 10 7 9 ar + 11 7 10 ar + 12 8 9 1 + 13 10 11 ar + 14 10 16 1 + 15 11 26 1 + 16 12 27 1 + 17 13 16 1 + 18 13 22 am + 19 13 25 2 + 20 14 22 1 + 21 14 23 2 + 22 14 24 1 + 23 15 16 1 + 24 15 17 1 + 25 16 23 1 + 26 17 18 1 + 27 17 19 1 + 28 17 26 1 + 29 20 22 1 + 30 21 27 1 + 31 1 28 1 + 32 2 29 1 + 33 3 30 1 + 34 4 31 1 + 35 5 32 1 + 36 6 33 1 + 37 7 34 1 + 38 15 35 1 + 39 15 36 1 + 40 18 37 1 + 41 18 38 1 + 42 18 39 1 + 43 19 40 1 + 44 19 41 1 + 45 19 42 1 + 46 20 43 1 + 47 20 44 1 + 48 20 45 1 + 49 21 46 1 + 50 21 47 1 + 51 21 48 1 + 52 23 49 1 + 53 24 50 1 + 54 24 51 1 diff --git a/gmxfileprep.yaml b/gmxfileprep.yaml new file mode 100644 index 0000000..18d3862 --- /dev/null +++ b/gmxfileprep.yaml @@ -0,0 +1,280 @@ +name: gmxfileprep +channels: + - conda-forge + - defaults +dependencies: + - ambertools=23.3=py311h954e64c_2 + - annotated-types=0.5.0=pyhd8ed1ab_0 + - anyio=3.7.1=pyhd8ed1ab_0 + - appnope=0.1.3=pyhd8ed1ab_0 + - argon2-cffi=21.3.0=pyhd8ed1ab_0 + - argon2-cffi-bindings=21.2.0=py311h5547dcb_3 + - arpack=3.7.0=hefb7bc6_2 + - arrow=1.2.3=pyhd8ed1ab_0 + - asttokens=2.2.1=pyhd8ed1ab_0 + - astunparse=1.6.3=pyhd8ed1ab_0 + - async-lru=2.0.4=pyhd8ed1ab_0 + - attrs=23.1.0=pyh71513ae_1 + - babel=2.12.1=pyhd8ed1ab_1 + - backcall=0.2.0=pyh9f0ad1d_0 + - backports=1.0=pyhd8ed1ab_3 + - backports.functools_lru_cache=1.6.5=pyhd8ed1ab_0 + - beautifulsoup4=4.12.2=pyha770c72_0 + - bleach=6.0.0=pyhd8ed1ab_0 + - blosc=1.21.4=heccf04b_0 + - boost=1.78.0=py311h349b758_4 + - boost-cpp=1.78.0=hf5ba120_3 + - brotli=1.0.9=hb7f2c08_9 + - brotli-bin=1.0.9=hb7f2c08_9 + - brotli-python=1.0.9=py311h814d153_9 + - bson=0.5.9=py_0 + - bzip2=1.0.8=h0d85af4_4 + - c-ares=1.19.1=h0dc2134_0 + - c-blosc2=2.10.0=h0dcb076_0 + - ca-certificates=2023.7.22=h8857fd0_0 + - cached-property=1.5.2=hd8ed1ab_1 + - cached_property=1.5.2=pyha770c72_1 + - cachetools=5.3.1=pyhd8ed1ab_0 + - cairo=1.16.0=h09dd18c_1016 + - certifi=2023.7.22=pyhd8ed1ab_0 + - cffi=1.15.1=py311ha86e640_3 + - charset-normalizer=3.2.0=pyhd8ed1ab_0 + - colorama=0.4.6=pyhd8ed1ab_0 + - comm=0.1.4=pyhd8ed1ab_0 + - contourpy=1.1.0=py311h5fe6e05_0 + - cycler=0.11.0=pyhd8ed1ab_0 + - debugpy=1.6.8=py311hdf8f085_0 + - decorator=5.1.1=pyhd8ed1ab_0 + - defusedxml=0.7.1=pyhd8ed1ab_0 + - entrypoints=0.4=pyhd8ed1ab_0 + - exceptiongroup=1.1.2=pyhd8ed1ab_0 + - executing=1.2.0=pyhd8ed1ab_0 + - expat=2.5.0=hf0c8a7f_1 + - fftw=3.3.10=nompi_h4fa670e_108 + - flit-core=3.9.0=pyhd8ed1ab_0 + - font-ttf-dejavu-sans-mono=2.37=hab24e00_0 + - font-ttf-inconsolata=3.000=h77eed37_0 + - font-ttf-source-code-pro=2.038=h77eed37_0 + - font-ttf-ubuntu=0.83=hab24e00_0 + - fontconfig=2.14.2=h5bb23bf_0 + - fonts-conda-ecosystem=1=0 + - fonts-conda-forge=1=0 + - fonttools=4.42.0=py311h2725bcf_0 + - fqdn=1.5.1=pyhd8ed1ab_0 + - freetype=2.12.1=h3f81eb7_1 + - freetype-py=2.3.0=pyhd8ed1ab_0 + - gettext=0.21.1=h8a4c099_0 + - greenlet=2.0.2=py311hdf8f085_1 + - hdf4=4.2.15=h9804679_6 + - hdf5=1.14.1=nompi_hedada53_100 + - icu=72.1=h7336db1_0 + - idna=3.4=pyhd8ed1ab_0 + - importlib-metadata=6.8.0=pyha770c72_0 + - importlib_metadata=6.8.0=hd8ed1ab_0 + - importlib_resources=6.0.1=pyhd8ed1ab_0 + - ipykernel=6.25.1=pyh5fb750a_0 + - ipython=8.14.0=pyhd1c38e8_0 + - ipywidgets=8.1.0=pyhd8ed1ab_0 + - isoduration=20.11.0=pyhd8ed1ab_0 + - jedi=0.19.0=pyhd8ed1ab_0 + - jinja2=3.1.2=pyhd8ed1ab_1 + - joblib=1.3.0=pyhd8ed1ab_1 + - json5=0.9.14=pyhd8ed1ab_0 + - jsonpointer=2.0=py_0 + - jsonschema=4.19.0=pyhd8ed1ab_0 + - jsonschema-specifications=2023.7.1=pyhd8ed1ab_0 + - jsonschema-with-format-nongpl=4.19.0=pyhd8ed1ab_0 + - jupyter-lsp=2.2.0=pyhd8ed1ab_0 + - jupyter_client=8.3.0=pyhd8ed1ab_0 + - jupyter_core=5.3.1=py311h6eed73b_0 + - jupyter_events=0.7.0=pyhd8ed1ab_1 + - jupyter_server=2.7.0=pyhd8ed1ab_0 + - jupyter_server_terminals=0.4.4=pyhd8ed1ab_1 + - jupyterlab=4.0.4=pyhd8ed1ab_0 + - jupyterlab_pygments=0.2.2=pyhd8ed1ab_0 + - jupyterlab_server=2.24.0=pyhd8ed1ab_0 + - jupyterlab_widgets=3.0.8=pyhd8ed1ab_0 + - khronos-opencl-icd-loader=2023.04.17=hb7f2c08_0 + - kiwisolver=1.4.4=py311hd2070f0_1 + - krb5=1.21.1=hb884880_0 + - lcms2=2.15=h2dcdeff_1 + - lerc=4.0.0=hb486fe8_0 + - libaec=1.0.6=hf0c8a7f_1 + - libblas=3.9.0=17_osx64_openblas + - libbrotlicommon=1.0.9=hb7f2c08_9 + - libbrotlidec=1.0.9=hb7f2c08_9 + - libbrotlienc=1.0.9=hb7f2c08_9 + - libcblas=3.9.0=17_osx64_openblas + - libcurl=8.2.1=h5f667d7_0 + - libcxx=16.0.6=hd57cbcb_0 + - libdeflate=1.18=hac1461d_0 + - libedit=3.1.20191231=h0678c8f_2 + - libev=4.33=haf1e3a3_1 + - libexpat=2.5.0=hf0c8a7f_1 + - libffi=3.4.2=h0d85af4_5 + - libgfortran=5.0.0=12_3_0_h97931a8_1 + - libgfortran5=12.3.0=hbd3c1fe_1 + - libglib=2.76.4=hc62aa5d_0 + - libiconv=1.17=hac89ed1_0 + - libjpeg-turbo=2.1.5.1=hb7f2c08_0 + - liblapack=3.9.0=17_osx64_openblas + - libnetcdf=4.9.2=nompi_h6ba5aa8_107 + - libnghttp2=1.52.0=he2ab024_0 + - libopenblas=0.3.23=openmp_h429af6e_0 + - libpng=1.6.39=ha978bb4_0 + - libsodium=1.0.18=hbcb3906_1 + - libsqlite=3.42.0=h58db7d2_0 + - libssh2=1.11.0=hd019ec5_0 + - libtiff=4.5.1=hf955e92_0 + - libwebp-base=1.3.1=h0dc2134_0 + - libxcb=1.15=hb7f2c08_0 + - libxml2=2.11.4=hd95e348_0 + - libzip=1.9.2=h6db710c_1 + - libzlib=1.2.13=h8a1eda9_5 + - llvm-openmp=16.0.6=hff08bdf_0 + - lz4-c=1.9.4=hf0c8a7f_0 + - markupsafe=2.1.3=py311h2725bcf_0 + - matplotlib-base=3.7.1=py311h2bf763f_0 + - matplotlib-inline=0.1.6=pyhd8ed1ab_0 + - mdtraj=1.9.9=py311h8f92aaa_0 + - mistune=3.0.0=pyhd8ed1ab_0 + - munkres=1.1.4=pyh9f0ad1d_0 + - nbclient=0.8.0=pyhd8ed1ab_0 + - nbconvert-core=7.7.3=pyhd8ed1ab_0 + - nbformat=5.9.2=pyhd8ed1ab_0 + - ncurses=6.4=hf0c8a7f_0 + - nest-asyncio=1.5.6=pyhd8ed1ab_0 + - netcdf-fortran=4.6.1=nompi_h6166d1a_101 + - networkx=3.1=pyhd8ed1ab_0 + - notebook=7.0.2=pyhd8ed1ab_0 + - notebook-shim=0.2.3=pyhd8ed1ab_0 + - numexpr=2.8.4=py311hab14417_1 + - numpy=1.25.2=py311hc44ba51_0 + - ocl_icd_wrapper_apple=1.0.0=hbcb3906_0 + - openff-amber-ff-ports=0.0.3=pyh6c4a22f_0 + - openff-forcefields=2023.06.0=pyh1a96a4e_0 + - openff-interchange=0.3.10=pyhd8ed1ab_0 + - openff-interchange-base=0.3.10=pyhd8ed1ab_0 + - openff-models=0.1.0=pyh1a96a4e_1 + - openff-toolkit=0.14.2=pyhd8ed1ab_0 + - openff-toolkit-base=0.14.2=pyhd8ed1ab_0 + - openff-units=0.2.1=pyh1a96a4e_0 + - openff-utilities=0.1.9=pyh1a96a4e_0 + - openjpeg=2.5.0=h13ac156_2 + - openmm=8.0.0=py311h978448e_1_khronos + - openssl=3.1.2=h8a1eda9_0 + - overrides=7.4.0=pyhd8ed1ab_0 + - packaging=23.1=pyhd8ed1ab_0 + - packmol=20.010=h508aa58_0 + - pandas=2.0.3=py311hab14417_1 + - pandocfilters=1.5.0=pyhd8ed1ab_0 + - panedr=0.7.1=pyhd8ed1ab_0 + - parmed=4.1.0=py311h814d153_0 + - parso=0.8.3=pyhd8ed1ab_0 + - pbr=5.11.1=pyhd8ed1ab_0 + - pcre2=10.40=h1c4e4bc_0 + - perl=5.32.1=4_h0dc2134_perl5 + - pexpect=4.8.0=pyh1a96a4e_2 + - pickleshare=0.7.5=py_1003 + - pillow=10.0.0=py311h7cb0e2d_0 + - pint=0.21=pyhd8ed1ab_0 + - pip=23.2.1=pyhd8ed1ab_0 + - pixman=0.40.0=hbcb3906_0 + - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_0 + - platformdirs=3.10.0=pyhd8ed1ab_0 + - pooch=1.7.0=pyha770c72_3 + - prometheus_client=0.17.1=pyhd8ed1ab_0 + - prompt-toolkit=3.0.39=pyha770c72_0 + - prompt_toolkit=3.0.39=hd8ed1ab_0 + - psutil=5.9.5=py311h5547dcb_0 + - pthread-stubs=0.4=hc929b4f_1001 + - ptyprocess=0.7.0=pyhd3deb0d_0 + - pure_eval=0.2.2=pyhd8ed1ab_0 + - py-cpuinfo=9.0.0=pyhd8ed1ab_0 + - pycairo=1.24.0=py311hddfff0b_0 + - pycparser=2.21=pyhd8ed1ab_0 + - pydantic=2.1.1=pyhd8ed1ab_0 + - pydantic-core=2.4.0=py311h299eb51_0 + - pyedr=0.7.1=pyhd8ed1ab_0 + - pygments=2.16.1=pyhd8ed1ab_0 + - pyobjc-core=9.2=py311hf110eff_0 + - pyobjc-framework-cocoa=9.2=py311hf110eff_0 + - pyparsing=3.1.1=pyhd8ed1ab_0 + - pysocks=1.7.1=pyha2e5f31_6 + - pytables=3.8.0=py311hfa5fc9a_2 + - python=3.11.4=h30d4d87_0_cpython + - python-constraint=1.4.0=py_0 + - python-dateutil=2.8.2=pyhd8ed1ab_0 + - python-fastjsonschema=2.18.0=pyhd8ed1ab_0 + - python-json-logger=2.0.7=pyhd8ed1ab_0 + - python-tzdata=2023.3=pyhd8ed1ab_0 + - python_abi=3.11=3_cp311 + - pytz=2023.3=pyhd8ed1ab_0 + - pyyaml=6.0=py311h5547dcb_5 + - pyzmq=25.1.0=py311h5dacc12_0 + - rdkit=2023.03.2=py311h1bb703b_0 + - readline=8.2=h9e318b2_1 + - referencing=0.30.2=pyhd8ed1ab_0 + - reportlab=4.0.4=py311h2725bcf_0 + - requests=2.31.0=pyhd8ed1ab_0 + - rfc3339-validator=0.1.4=pyhd8ed1ab_0 + - rfc3986-validator=0.1.1=pyh9f0ad1d_0 + - rlpycairo=0.2.0=pyhd8ed1ab_0 + - rpds-py=0.9.2=py311h299eb51_0 + - scipy=1.11.1=py311h16c3c4d_0 + - send2trash=1.8.2=pyhd1c38e8_0 + - setuptools=68.0.0=pyhd8ed1ab_0 + - six=1.16.0=pyh6c4a22f_0 + - smirnoff99frosst=1.1.0=pyh44b312d_0 + - snappy=1.1.10=h225ccf5_0 + - sniffio=1.3.0=pyhd8ed1ab_0 + - soupsieve=2.3.2.post1=pyhd8ed1ab_0 + - sqlalchemy=2.0.19=py311h2725bcf_0 + - stack_data=0.6.2=pyhd8ed1ab_0 + - terminado=0.17.1=pyhd1c38e8_0 + - tinycss2=1.2.1=pyhd8ed1ab_0 + - tk=8.6.12=h5dbffcc_0 + - tomli=2.0.1=pyhd8ed1ab_0 + - tornado=6.3.2=py311h2725bcf_0 + - tqdm=4.65.0=pyhd8ed1ab_1 + - traitlets=5.9.0=pyhd8ed1ab_0 + - typing-extensions=4.7.1=hd8ed1ab_0 + - typing_extensions=4.7.1=pyha770c72_0 + - typing_utils=0.1.0=pyhd8ed1ab_0 + - tzdata=2023c=h71feb2d_0 + - uri-template=1.3.0=pyhd8ed1ab_0 + - urllib3=2.0.4=pyhd8ed1ab_0 + - wcwidth=0.2.6=pyhd8ed1ab_0 + - webcolors=1.13=pyhd8ed1ab_0 + - webencodings=0.5.1=py_1 + - websocket-client=1.6.1=pyhd8ed1ab_0 + - wheel=0.41.1=pyhd8ed1ab_0 + - widgetsnbextension=4.0.8=pyhd8ed1ab_0 + - xmltodict=0.13.0=pyhd8ed1ab_0 + - xorg-kbproto=1.0.7=h35c211d_1002 + - xorg-libice=1.1.1=h0dc2134_0 + - xorg-libsm=1.2.4=h0dc2134_0 + - xorg-libx11=1.8.6=hbd0b022_0 + - xorg-libxau=1.0.11=h0dc2134_0 + - xorg-libxdmcp=1.1.3=h35c211d_0 + - xorg-libxext=1.3.4=hb7f2c08_2 + - xorg-libxt=1.3.0=h0dc2134_1 + - xorg-xextproto=7.3.0=hb7f2c08_1003 + - xorg-xproto=7.0.31=h35c211d_1007 + - xz=5.2.6=h775f41a_0 + - yaml=0.2.5=h0d85af4_2 + - zeromq=4.3.4=he49afe7_1 + - zipp=3.16.2=pyhd8ed1ab_0 + - zlib=1.2.13=h8a1eda9_5 + - zlib-ng=2.0.7=hb7f2c08_0 + - zstd=1.5.2=h829000d_7 + - pip: + - amberutils==21.0 + - edgembar==0.2 + - mmpbsa-py==16.0 + - packmol-memgen==2023.2.24 + - pdb4amber==22.0 + - pymsmt==22.0 + - pytraj==2.0.6 + - sander==22.0 +prefix: /Users/megosato/miniconda3-intel/envs/gmxfileprep diff --git a/io_wrapper.py b/io_wrapper.py new file mode 100644 index 0000000..20994a0 --- /dev/null +++ b/io_wrapper.py @@ -0,0 +1,230 @@ +import tempfile +import subprocess + +def rm_molecule(top, mod_top, keep_resids): + ''' remove molecules listed in keep_resids (HOH, SOL, ions) from + [ molecules ] section of .top file + This function preserves the FF parameters for HOH/SOL and + ions but removes the molecule name and count from the + [ molecules ] section + + + Parameters: + =========== + top: str input .top file name with all molecules + in [ molecules ] section of .top file + mod_top: str output .top file name without unwanted + resids in [ molecules ] section of .top + file + keep_resids: list list of residue ids to keep + + + Returns: + ======== + None + + ''' + with open(top, 'r') as infile: + with open(mod_top, 'w') as outfile: + seen_molecules = False + for line in infile: + if seen_molecules: + def keep_resid(resid): + for r in keep_resids: + if resid == r: + return True + return False + + resid_ct = line.split() + if len(resid_ct) != 0 and not keep_resid(resid_ct[0]) and not line.startswith(";") \ + or len(resid_ct) == 0: + continue + + if line.startswith("[ molecules ]"): + seen_molecules = True + + outfile.write(line) + return + +def is_a_subset(sub_file, super_file, disregard_n_lines=2, cutoff=0.02): + ''' sub_file is a subset of super_file2 + ''' + ct = 0 + with open(super_file, 'r') as super_f: + with open(sub_file, 'r') as sub_f: + super_lines = [] + for l in super_f.readlines(): + if l.strip() != "": + super_lines.append(l.rstrip()[:]) + sub_lines = [] + for l in sub_f.readlines(): + if l.strip() != "": + # :44 goes up to end of coordinates before velocities + # :20 goes up to end of residue/atom information + sub_lines.append(l.rstrip()[:44]) + + if len(super_lines) != len(sub_lines): + return False + + for i,line in enumerate(super_lines): + if i < disregard_n_lines: + continue + if not line.startswith(sub_lines[i]): + #print("first diff at", i+1, line, sub_lines[i]) + return False + + return True + + +def is_approx_same(sub_file, super_file, disregard_n_lines=2, cutoff=0.003): + ''' sub_file is a subset of super_file + ''' + ct = 0 + with open(super_file, 'r') as super_f: + with open(sub_file, 'r') as sub_f: + super_lines = [] + for l in super_f.readlines(): + if l.strip() != "": + super_lines.append(l.rstrip()) + sub_lines = [] + for l in sub_f.readlines(): + if l.strip() != "": + # :44 goes up to end of coordinates before velocities + # :20 goes up to end of residue/atom information + sub_lines.append(l.rstrip()[:44]) + + if len(super_lines) != len(sub_lines): + print(f"diff number of lines thus diff numbers of atoms") + return False + + for i,line in enumerate(super_lines): + + sub_line = sub_lines[i] + + if i < disregard_n_lines: + continue + + if i == 1: # atomct line: + if not line == sub_line: + print(f"diff number of atoms: {line} :: {sub_line}") + return False + else: + continue + + if i + 1 == len(super_lines): + if not line == sub_line: + print(f"diff last line: {line} :: {sub_line}") + return False + else: + continue + + supres,supatm,supaid,supx,supy,supz = tuple([line[0:8].strip(), + line[8:15].strip(), + line[15:20].strip(), + line[20:28].strip(), + line[28:36].strip(), + line[36:44].strip()]) + subres,subatm,subaid,subx,suby,subz = tuple([sub_line[0:8].strip(), + sub_line[8:15].strip(), + sub_line[15:20].strip(), + sub_line[20:28].strip(), + sub_line[28:36].strip(), + sub_line[36:44].strip()]) + + supx = float(supx); supy = float(supy); supz = float(supz) + subx = float(subx); suby = float(suby); subz = float(subz) + + resid_atm_aid_same = supatm == subatm #supres == subres and supatm == subatm and supaid == subaid + + x_close = subx < supx + cutoff and subx > supx - cutoff + y_close = suby < supy + cutoff and suby > supy - cutoff + z_close = subz < supz + cutoff and subz > supz - cutoff + + # if "LIG" in supres: + # print(subx, , supx - cutoff, supx + cutoff) + + if resid_atm_aid_same and x_close and y_close and z_close: + pass # line is approx same + + else: + print(f"diff @ line #{i+1}; {line} :: {sub_line}") + print(supatm, subatm) + print(resid_atm_aid_same, x_close, y_close, z_close) + return False + + return True + + + +def diff(file1, file2): + ''' returns the number of lines different between files 1 and 2 + ''' + result = subprocess.run( + [f'diff --suppress-common-lines --side-by-side {file1} {file2} | wc -l'], + shell=True, + capture_output=True, + ) + return int(result.stdout.strip()) + + +def count_lines(file): + result = subprocess.run( + [f'cat {file} | wc -l'], + shell=True, + capture_output=True, + ) + return int(result.stdout.strip()) + +def assert_atomtypes(top, mod_top): + top_atomtypes = [] + modtop_atomtypes = [] + + with open(top, 'r') as topf: + seen_atomtypes = False + + for line in topf: + if seen_atomtypes and len(line.strip()) == 0: + break + + if line.startswith(';'): + continue + + if seen_atomtypes: + name,num,mass,_,_,_,_ = tuple(line.split()) + top_atomtypes.append((name,num,mass)) + + if line.startswith("[ atomtypes ]"): + seen_atomtypes = True + + + with open(mod_top, 'r') as mod_topf: + seen_atomtypes = False + + for line in mod_topf: + if seen_atomtypes and len(line.strip()) == 0: + break + + if line.startswith(';'): + continue + + if seen_atomtypes: + name,num,mass,_,_,_,_ = tuple(line.split()) + modtop_atomtypes.append((name,num,mass)) + + if line.startswith("[ atomtypes ]"): + seen_atomtypes = True + + if len(top_atomtypes) != len(modtop_atomtypes): + return False, top_atomtypes, modtop_atomtypes + + diff_top_atomtypes = [] + diff_modtop_atomtypes = [] + for ta, mta in zip(top_atomtypes, modtop_atomtypes): + if ta != mta: + diff_top_atomtypes.append(ta) + diff_modtop_atomtypes.append(mta) + + if len(diff_top_atomtypes) != 0: + return False, diff_top_atomtypes, diff_modtop_atomtypes + + return True, [], [] \ No newline at end of file diff --git a/openff_wrapper.py b/openff_wrapper.py new file mode 100644 index 0000000..7bc8348 --- /dev/null +++ b/openff_wrapper.py @@ -0,0 +1,73 @@ +from openff.toolkit import Molecule, ForceField +from openeye import oechem, oeomega +from openff.units import unit, Quantity +from rdkit import Chem +from rdkit.Chem import rdFMCS +import numpy as np +import copy + + +def create_molecule(mol, ligcode="LIG"): + if type(mol) == str: + ligand_molecule = Molecule.from_file(mol) + else: + ligand_molecule = Molecule.from_rdkit(mol) + ligand_molecule.name = ligcode + for atom in ligand_molecule.atoms: + atom.metadata["residue_name"] = ligcode + atom.metadata.update(ligand_molecule.atom(0).metadata) + return ligand_molecule + +def get_mapping(rdmol1, rdmol2): + + mcs = rdFMCS.FindMCS([rdmol1, rdmol2]) + patt = Chem.MolFromSmarts(mcs.smartsString) + + query_match = rdmol1.GetSubstructMatch(patt) + template_match = rdmol2.GetSubstructMatch(patt) + + index_convert = {query_match[i]: template_match[i] for i in range(len(query_match))} + print(index_convert) + + return index_convert + + +def charge_molecule(offmol): + oemol = Molecule.to_openeye(offmol) + + offmol_orig = Molecule.from_openeye(oemol) + + omega = oeomega.OEOmega() + omega.SetMaxConfs(500) + omega.SetIncludeInput(False) + status = omega(oemol) + print(status) + + new_offmol = Molecule.from_openeye(oemol) + + new_offmol.assign_partial_charges( + 'am1bccelf10', use_conformers=new_offmol.conformers + ) + + + index_convert = get_mapping(offmol_orig.to_rdkit(), new_offmol.to_rdkit()) + + # assign original conformer coordinates to the new_offmol with am1bcc elf10 + # partial charges + + new_charges = list() + + for i,a in enumerate(offmol_orig.atoms): + new_charges.append(new_offmol._partial_charges[index_convert[i]].magnitude) + + new_charges = np.array(new_charges) + + offmol_orig._partial_charges = Quantity( + new_charges.astype(float), + unit.elementary_charge, + ) + + return offmol_orig + +def setup_ff(ligand_ff): + return ForceField(ligand_ff) \ No newline at end of file diff --git a/parmed_wrapper.py b/parmed_wrapper.py new file mode 100644 index 0000000..dd27554 --- /dev/null +++ b/parmed_wrapper.py @@ -0,0 +1,336 @@ +import os +import tempfile +import copy + +import parmed +import mdtraj +from rdkit import Chem +from rdkit.Chem import AllChem +from openmm import app +from openmm.unit import * + +import utils + +def create_pmd_receptor(protein_pdb, protein_ff, water_ff): + pdbfile = app.PDBFile(str(protein_pdb)) + modeller = app.Modeller(pdbfile.topology, pdbfile.positions) + + ff = app.ForceField(protein_ff, water_ff) + + modeller.addSolvent( + ff, + padding=1*nanometers, + model='tip3p', + ionicStrength=0.15*molar, + positiveIon='Na+', + negativeIon='Cl-' + ) + + protein_system = ff.createSystem( + modeller.topology, + nonbondedMethod=app.PME, + rigidWater=False, + ) + + pmd_receptor_struct = parmed.openmm.load_topology( + modeller.topology, + protein_system, + modeller.positions + ) + return pmd_receptor_struct + +def create_pmd_ligand(lig_topology, lig_system, lig_positions): + return parmed.openmm.load_topology( + lig_topology.to_openmm(), + lig_system, + lig_positions, + ) + + +def pmd_resid_key(resid): + ''' converts a residue id string into a key that can be used + to index a parmed structure (ex: 'HOH' --> ':HOH') + + Parameters: + =========== + resid: str residue id + + Returns: + ======== + str residue id as a key (prepended with ':') + ''' + return f':{resid}' + + +def rename_residue(pmd_structure, resid, new_resid): + ''' converts all molecules with the residue id, resid, in the + parmed structure to new name, new_resid + + Parameters: + =========== + pmd_structure: parmed topology + resid: str residue id to be changed + new_resid: str new residue id to use + + Returns: + ======== + parmed topology new parmed topology object with the residue + ids renamed + ''' + new_structure = pmd_structure + for res in new_structure.residues: + if res.name == resid: + res.name = new_resid + return new_structure + +def rename_atoms(pmd_structure, rename_dict): + ''' renames atoms in the parmed structure based on the rename_dict + + Parameters: + =========== + pmd_structure: parmed topology + rename_dict: dict {('resid', 'old atm name'): 'new atm name'} + + Returns: + ======== + parmed topology new parmed topology object with the atoms + renamed + ''' + new_structure = pmd_structure + for r in new_structure.residues: + for a in r.atoms: + for resid,atomfrom in rename_dict: + if r.name == resid and a.name == atomfrom: + a.name = rename_dict[(resid,atomfrom)] + return new_structure + +def remove_x_atomname(pmd_structure): + new_structure = pmd_structure + + first_residue = None + for r in new_structure.residues: + if not first_residue: + first_residue = r + for a in r.atoms: + a.name = a.name.strip('x') + a.residue = first_residue + return new_structure + +def complexsolv_to_ligsolv_top(pmd_structure, ligresid, solresid, ion1resid, ion2resid): + ''' create a structure of the parameterized ligand and solvent + molecules from the solvated complex topology without any of + the protein atomtypes or FF parameters + + Parameters: + =========== + pmd_structure: parmed topology solvated complex parmed topology object + ligresid: str 3 letter ligand residue id + solresid: str solvent residue id + ion1resid: str ion1 residue id + ion2resid: str ion2 residue id + + Returns: + ======== + parmed topology ligand + solvent parmed topology object with ligand, + solvent, and ions FF params + + ''' + + ligsol_structure = pmd_structure[pmd_resid_key(ligresid)] \ + + pmd_structure[pmd_resid_key(solresid)] \ + + pmd_structure[pmd_resid_key(ion1resid)] \ + + pmd_structure[pmd_resid_key(ion2resid)] + + return ligsol_structure + + +def fix_gen_pairs(structure): + ''' modifies the .top file so that gen-pairs and fudgeLJ options + are yes and 0.5 respecively (required for SepTop) + ''' + tmp_top = tempfile.NamedTemporaryFile(suffix='.top', delete=False) + tmp_modtop = tempfile.NamedTemporaryFile(suffix='.top', delete=False) + tmp_gro = tempfile.NamedTemporaryFile(suffix='.gro', delete=False) + + structure.save(tmp_top.name, overwrite=True) + structure.save(tmp_gro.name, overwrite=True) + + tmp_top_f = open(tmp_top.name, 'r') + tmp_modtop_f = open(tmp_modtop.name, 'w') + + seen_defaults = -999 + for i,line in enumerate(tmp_top_f.readlines()): + if line.startswith("; nbfunc"): + seen_defaults = i + + # nbfunc, comb-rule, gen-pairs, fudgeLQ, fudgeQQ + if i == seen_defaults + 1: + nbfunc,comb,genpairs,fudgelj,fudgeqq = tuple(line.split()) + + if genpairs != 'yes' or fudgelj != '1': + utils.printerr("WARNING: gen-pairs and fudgeLJ default parameters are incorrect for SepTop") + utils.printerr(" Fixing gen-pairs and fudgeLJ for compatibility with SepTop") + genpairs_st = 'yes' + fudgelj_st = '0.5' + line = f"{nbfunc:<16}{comb:<16}{genpairs_st:<16}{fudgelj_st:<13}{fudgeqq:<12}\n" + + tmp_modtop_f.write(line) + tmp_modtop_f.close() + + new_structure = parmed.load_file(tmp_modtop_f.name, xyz=tmp_gro.name) + new_structure.save("/Users/megosato/Desktop/hello.top", overwrite=True) + + # delete all temporary files + os.unlink(tmp_gro.name) + os.unlink(tmp_modtop.name) + os.unlink(tmp_top.name) + + return new_structure + +def unique_atom_types(pmd_structure, ligcode): + ''' adapted from: Gaetano Calabro + ''' + omm_system = pmd_structure.createSystem(nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False, + rigidWater=False) + + new_structure = pmd_structure + # topology = new_structure.topology + # positions = new_structure.positions + topology = pmd_structure.topology + positions = pmd_structure.positions + def check_water(res): + two_bonds = list(res.bonds()) + if len(two_bonds) == 2: + waters = [] + for bond in two_bonds: + elem0 = bond[0].element + elem1 = bond[1].element + if (elem0.atomic_number == 1 and elem1.atomic_number == 8) \ + or (elem0.atomic_number == 8 and elem1.atomic_number == 1): + waters.append(True) + if all(waters): + return True + else: + return False + + atom_types_dic = {} + count_id = 0 + for c in topology.chains(): + for r in c.residues(): + #print(r.name) + for a in r.atoms(): + #print(count_id) + + if r.name + a.name in atom_types_dic: + a.id = atom_types_dic[r.name + a.name] + else: + if check_water(r): + if a.element.atomic_number == 1: + a.id = 'HW' + else: + a.id = 'OW' + atom_types_dic[r.name + a.name] = a.id + elif r.name == "UNK" or r.name == "LIG": # previously ligcode + #print("r.name =", r.name) + a.id = 'L' + str(count_id) + else: + a.id = 'O' + str(count_id) + atom_types_dic[r.name + a.name] = a.id + + count_id += 1 + + new_system_structure = parmed.openmm.load_topology(topology, + system=omm_system, + xyz=positions) + new_system_structure.positions = pmd_structure.positions + new_system_structure.velocities = pmd_structure.velocities + new_system_structure.box = pmd_structure.box + return new_system_structure + +def find_clashing_water(pmd_struct, lig_resname, distance): + ''' Find waters that are sterically clashing with a ligand. + + Parameters: + =========== + pmd_struct : parmed.Structure + The structure to analyze. + lig_resname : str + The up-to-three character residue name. + distance : float + The distance cutoff (in nanometers) for clash detection. + + Returns: + ======== + water_resnums : Iterable[int] + The residue numbers of waters that are clashing with the ligand. + + adapted from: Gaetano Calabro + + ''' + with tempfile.NamedTemporaryFile(suffix='.pdb') as tf: + app.PDBFile.writeFile(pmd_struct.topology, pmd_struct.positions, open(tf.name, 'w')) + traj = mdtraj.load(tf.name) + top = traj.topology + + lig_atom_idxs = top.select(f'resname {lig_resname}') + lig_res_idx = top.atom(lig_atom_idxs[1]).residue.index + wat_atom_idxs = top.select('resname HOH and name O') + wat_res_idxs = [top.atom(i).residue.index for i in wat_atom_idxs] + potential_contacts = [(lig_res_idx, wat_res_idx) for wat_res_idx in wat_res_idxs] + contacts = mdtraj.compute_contacts(traj,contacts=potential_contacts, scheme='closest',ignore_nonprotein=False) + + + # Note that this is 0-indexed, while the parmed structure is + # 1-indexed, therefore we add 1 before returning + clash_res_idx = [i[1]+1 for i in contacts[1][(contacts[0] < 0.1)[0,:]]] + return clash_res_idx + + +def create_mask_str(resid_to_mask): + return f":{':'.join(resid_to_mask)}" + +def create_mask_from_exclusion(pmd_struct, exclude_list): + res_set = set() + for res in pmd_struct.residues: + print(res, end=" ") + if res.name not in exclude_list: + res_set.add(res.name) + mask = create_mask_str(res_set) + print() + return mask + + +def edit_mol2_positions(atomtypes_struct, mol2_positions): + #atomtypes_restemp = parmed.load_file(mol2_atomtypes)[0] + + positions_restemp = parmed.load_file(mol2_positions) + for i,atom in enumerate(atomtypes_struct.atoms): + x,y,z = tuple(positions_restemp.coordinates[i]) + atom.xx = x + atom.xy = y + atom.xz = z + + return atomtypes_struct + +def reorder_mol_atoms(system_lig_struct, lig_mol2): + with tempfile.NamedTemporaryFile(suffix=".pdb") as lig_pdb: + system_lig_struct.save(lig_pdb.name, overwrite=True) + + mol2 = Chem.MolFromMol2File(lig_mol2, removeHs=False) + mol2_smiles = Chem.MolToSmiles(mol2) + template = Chem.MolFromSmiles(mol2_smiles) + docked_pose = AllChem.MolFromPDBFile(lig_pdb.name) + + #Assign the bond order to force correct valence + rdmol = AllChem.AssignBondOrdersFromTemplate(template, docked_pose) + + return rdmol + + + + + + + diff --git a/prep_complex.py b/prep_complex.py new file mode 100644 index 0000000..c9d64b8 --- /dev/null +++ b/prep_complex.py @@ -0,0 +1,124 @@ +# prep_complex.py +# * this is an EXAMPLE main file using the wrapper functions +# * workflow creates ligand and complex .gro and .top files +# * complex files are ready for energy minimization +# * ligand files need to be solvated and have ions added +# the water and ion FF parameters have already been added +# * the default parameters in the gromacs .top file are set +# for SepTop (gen-pairs: no, fudgeLJ: 0.5) +# * Thank you to Swapnil Wagle for some of this script + +import parmed_wrapper as pmdw +import io_wrapper as iow +import openff_wrapper as offw +import tempfile +import time + +def main(): + start_time = time.time() + print("Step 1: Creating parameterized Parmed Structure for Protein + Solvent + Ions") + pmd_receptor_struct = pmdw.create_pmd_receptor(protein_pdb, protein_ff, water_ff) + + + print("Step 2: Parameterizing Ligand with OpenFF") + openff_ff = offw.setup_ff(ligand_ff) + print(openff_ff) + unchg_lig_mol = offw.create_molecule(ligand_mol2, ligcode) + lig_mol = offw.charge_molecule(unchg_lig_mol) + + lig_mol.to_file(base + "ligand_tmp.mol2", "mol2") + + lig_positions = lig_mol.conformers[0] + lig_topology = lig_mol.to_topology() + lig_system = openff_ff.create_openmm_system(lig_topology) + + print("Step 3: Creating Parmed Structure for Ligand") + pmd_lig_struct = pmdw.create_pmd_ligand(lig_topology, lig_system, lig_positions) + print(pmd_lig_struct) + + print("Step 4: Ensuring Ligand Atomtypes are Unique") + unq_lig_struct = pmdw.unique_atom_types(pmd_lig_struct, lig_mol.name) + + print("Step 5: Creating Parmed Structure for Solvated Complex: Protein + Ligand + Solvent + Ions") + pmd_complex_struct = pmd_receptor_struct + pmd_lig_struct + exclude_resids = [ligcode, 'NA', 'CL', 'HOH'] + mask = pmdw.create_mask_from_exclusion(pmd_receptor_struct, exclude_resids) + pmd_complex_struct = pmd_receptor_struct[mask] \ + + unq_lig_struct \ + + pmd_receptor_struct[':NA:CL:HOH'] + + + print("Step 6: Removing Clashing Waters") + clashes = pmdw.find_clashing_water(pmd_complex_struct, lig_mol.name, 0.1) + if len(clashes) != 0: + clash_residues_str = ','.join([str(i) for i in clashes]) + print(f' Removing ligand-clashing water residues {clash_residues_str}') + pmd_complex_struct.strip(f':{clash_residues_str}') + else: + print(" No ligand-water clashes to resolve") + + print("Step 7: Renaming Residues and Atoms for compatibility with GMX commands") + print(" This step may take a while (+5 minutes)...") + unq_complex_struct = pmdw.unique_atom_types(pmd_complex_struct, lig_mol.name) + sol_complex_struct = pmdw.rename_residue(unq_complex_struct, 'HOH', 'SOL') + sol_atm_name_dict = { + ('SOL', 'O'): 'OW', + ('SOL', 'H1'): 'HW1', + ('SOL', 'H2'): 'HW2', + } + sol_atm_complex_struct = pmdw.rename_atoms(sol_complex_struct, sol_atm_name_dict) + final_complex_struct = pmdw.fix_gen_pairs(sol_atm_complex_struct) + + print("Step 8: Saving out Protein + Ligand + Solvent + Ions .gro and .top files") + final_complex_struct.save(complex_gro_out, overwrite=True) + final_complex_struct.save(complex_top_out, overwrite=True) + final_complex_struct.save(complex_pdb_out, overwrite=True) + + print("Step 9: Creating parameterized Ligand toplogy from solvated complex topology") + final_lig_struct = pmdw.complexsolv_to_ligsolv_top( + final_complex_struct, + 'LIG', 'SOL', 'NA', 'CL' + ) + + print("Step 10: Saving out Ligand .gro and .top files") + unq_lig_struct.save(ligand_gro_out, overwrite=True) + with tempfile.NamedTemporaryFile(suffix=".top") as tmp_top: + final_lig_struct.save(tmp_top.name, overwrite=True) + iow.rm_molecule(tmp_top.name, ligand_top_out, [ligcode]) + + end_time = time.time() + print(f"Total Time Elapsed: {(end_time - start_time)/60:.2} min") + + +if __name__ == "__main__": + + base = "example/" + + lig = "ejm_42" + + ligcode = "UNL" + + protein_pdb = base + "protein.pdb" + protein_ff = 'amber14/protein.ff14SB.xml' + water_ff = 'amber14/tip3p.xml' + + ligand_ff = "openff_unconstrained-2.1.0.offxml" + ligand_mol2 = base + f"{lig}.sdf" + + complex_gro_out = base + f"complex.gro" + complex_top_out = base + f"complex.top" + + complex_pdb_out = base + "complex.pdb" + + ligand_gro_out = base + f"ligand.gro" + ligand_top_out = base + f"ligand.top" + + + + main() + + + + + + diff --git a/swap_complex_ligand_ff.py b/swap_complex_ligand_ff.py new file mode 100644 index 0000000..c28649c --- /dev/null +++ b/swap_complex_ligand_ff.py @@ -0,0 +1,140 @@ +# swap_complex_ligand_ff.py +# * this is an EXAMPLE main file using the wrapper functions +# * workflow creates ligand and complex .gro and .top files +# * complex files are ready for energy minimization +# * ligand files need to be solvated and have ions added +# the water and ion FF parameters have already been added +# * the default parameters in the gromacs .top file are set +# for SepTop (gen-pairs: no, fudgeLJ: 0.5) +# +# THIS IS A WIP... some steps still are not fully functional + +import parmed_wrapper as pmdw +import io_wrapper as iow +import openff_wrapper as offw +import utils + +import tempfile +import time +from pathlib import Path +import os + +import parmed +from rdkit import Chem +from rdkit.Chem import AllChem +from openff.toolkit.typing.engines.smirnoff import ForceField +from openff.toolkit import Molecule + +def main(ligand_ff, gro, top, ligcode, ligand_mol2, gro_out, top_out, pdb_out): + ''' + ligand_ff: ligand forcefield file path or filename + * use ligand ff file path if the ff has not been released + * use filename if ff is available through openff package + gro: .gro file of complex with old ff + top: .top file of complex with old ff + ligcode: 3 letter code for ligand + ligand_mol2: .mol2 file for ligand + gro_out: .gro file to write newly parameterized complex + top_out: .top file to write newly parameterized complex + pdb_out: .pdb file to write newly parameterized complex + ''' + + start_time = time.time() + + ################## + # COMPLEX SETUP ## + ################## + + print("\nComplex Setup\n" + "="*13) + print("Step 1: Loading parameterized Parmed Structure for Complex + Solvent + Ions") + pmd_receptor_struct = parmed.load_file(top, xyz=gro) + + print("Step 2: Creating a ligand .mol2 file using Complex LIG positions") + utils.printerr(" WARNING: Check the valence and bond order of your ligands") + complex_lig_struct = pmd_receptor_struct[pmdw.create_mask_str([ligcode])] + rdmol = pmdw.reorder_mol_atoms(complex_lig_struct, ligand_mol2) + utils.printerr(" WARNING: rdkit mol H coords may be slightly shifted from template") + + print("Step 3: Parameterizing Ligand with OpenFF") + openff_ff = ForceField(ligand_ff) + lig_mol = offw.create_molecule(rdmol, ligcode) + lig_positions = lig_mol.conformers[0] + lig_topology = lig_mol.to_topology() + lig_system = openff_ff.create_openmm_system(lig_topology) + + print("Step 4: Creating Parmed Structure for Ligand") + pmd_lig_struct = pmdw.create_pmd_ligand(lig_topology, lig_system, lig_positions) + # do some sketchy stuff to fix atom names with x and Hs in a different residue + pmd_lig_struct = pmdw.remove_x_atomname(pmd_lig_struct) + + with tempfile.NamedTemporaryFile(suffix='.mol2') as complex_mol2: + complex_lig_struct.save(complex_mol2.name, overwrite=True) + pmd_lig_struct = pmdw.edit_mol2_positions(pmd_lig_struct, complex_mol2.name) + + print("Step 5: Creating Parmed Structure for Solvated Complex: Protein + Ligand + Solvent + Ions") + exclude_resids = [ligcode, 'Na+', 'Cl-', 'HOH'] + unq_lig_struct = pmdw.unique_atom_types(pmd_lig_struct, lig_mol.name) + unq_lig_struct = pmdw.fix_gen_pairs(unq_lig_struct) + + mask = pmdw.create_mask_from_exclusion(pmd_receptor_struct, exclude_resids) + pmd_complex_struct = pmd_receptor_struct[mask] \ + + unq_lig_struct \ + + pmd_receptor_struct[':Na+:Cl-:HOH'] + + # For some reason... the parmed complex needs to be saved out before running + # unique_atom_types() in order to avoid the scaling 1-4 error + tmp_top = tempfile.NamedTemporaryFile(suffix='.top', delete=False) + tmp_gro = tempfile.NamedTemporaryFile(suffix='.gro', delete=False) + pmd_complex_struct.save(tmp_top.name, overwrite=True) + pmd_complex_struct.save(tmp_gro.name, overwrite=True) + pmd_complex_struct = parmed.load_file(tmp_top.name, xyz=tmp_gro.name) + os.unlink(tmp_gro.name) + os.unlink(tmp_top.name) + + print("Step 6: Ensuring All Atomtypes are Unique") + unq_complex_struct = pmdw.unique_atom_types(pmd_complex_struct, lig_mol.name) + final_complex_struct = pmdw.fix_gen_pairs(unq_complex_struct) + + print("Step 7: Saving out Complex .gro and .top and .pdb") + final_complex_struct.save(gro_out, overwrite=True) + final_complex_struct.save(top_out, overwrite=True) + final_complex_struct.save(pdb_out, overwrite=True) + + # Add a sanity check that confirms gro files are the same before and after addition + # of differently parameterized ligand + print("Step 8: EXTREMELY BASIC not comprehensive sanity check:") + print(" .gro: modified file should columns be a subset of the original (subset or !subset)") + print(" .top: modified file should be different from original") + print(f" filetype original modified difference") + print(f" ======== ======== ======== ==========") + print(f" .gro {iow.count_lines(gro):>8} {iow.count_lines(gro_out):>8} {'subset' if iow.is_a_subset(gro_out, gro) else '!subset':>10}") + print(f" .top {iow.count_lines(top):>8} {iow.count_lines(top_out):>8} {iow.diff(top, top_out):>10}") + + end_time = time.time() + print(f"Total Time Elapsed: {(end_time - start_time)/60:.2} min") + + + +if __name__ == "__main__": + ligand_ff = "openff_unconstrained-2.1.0.offxml" + + base_path = Path("/Users/megosato/Desktop/") + gro = base_path / "SI/BACE1/input/biphenyl/lig_04/complex.gro" + top = base_path / "/Users/megosato/Desktop/SI/BACE1/input/biphenyl/lig_04/complex.top" + ligcode = "LIG" + ligand_mol2 = base_path / "SI/BACE1/input/biphenyl/mol2/lig_04.mol2" + gro_out = base_path / "complex.gro" + top_out = base_path / "complex.top" + pdb_out = base_path / "complex.pdb" + + main( + ligand_ff, + str(gro), str(top), ligcode, str(ligand_mol2), + str(gro_out), str(top_out), str(pdb_out), + ) + + + + + + diff --git a/swap_solvent_ligand_ff.py b/swap_solvent_ligand_ff.py new file mode 100644 index 0000000..f1ce32d --- /dev/null +++ b/swap_solvent_ligand_ff.py @@ -0,0 +1,115 @@ +# swap_ligand_params.py +# * this is an EXAMPLE main file using the wrapper functions +# * workflow creates ligand and complex .gro and .top files +# * complex files are ready for energy minimization +# * ligand files need to be solvated and have ions added +# the water and ion FF parameters have already been added +# * the default parameters in the gromacs .top file are set +# for SepTop (gen-pairs: no, fudgeLJ: 0.5) + +import parmed_wrapper as pmdw +import io_wrapper as iow +import openff_wrapper as offw +import utils + +import tempfile +import time +from pathlib import Path +import os + +import parmed +from rdkit import Chem +from rdkit.Chem import AllChem +from openff.toolkit.typing.engines.smirnoff import ForceField +from openff.toolkit import Molecule + + +def main(ligand_ff, gro, top, ligcode, ligand_mol2, gro_out, top_out): + ''' + ligand_ff: ligand forcefield file path or filename + * use ligand ff file path if the ff has not been released + * use filename if ff is available through openff package + gro: .gro file of solvent with old ff + top: .top file of solvent with old ff + ligcode: 3 letter code for ligand + ligand_mol2: .mol2 file for ligand + gro_out: .gro file to write newly parameterized solvent + top_out: .top file to write newly parameterized solvent + ''' + + + start_time = time.time() + + print("\n\nSolvent Setup\n" + "="*13) + + print("Step 1: Loading parameterized Parmed Structure for Ligand + Solvent + Ions") + pmd_solvent_struct = parmed.load_file(top, xyz=gro) + + print("Step 2: Creating an rdkit mol of ligand using Solvent UNL positions and Mol2 atomtypes") + solvent_lig_struct = pmd_solvent_struct[pmdw.create_mask_str([ligcode])] + rdmol = pmdw.reorder_mol_atoms(solvent_lig_struct, ligand_mol2) + utils.printerr(" WARNING: rdkit mol H coords may be slightly shifted from template") + + print("Step 3: Parameterizing Ligand with OpenFF") + openff_ff = ForceField(ligand_ff) + lig_mol = offw.create_molecule(rdmol, ligcode) + lig_positions = lig_mol.conformers[0] + lig_topology = lig_mol.to_topology() + lig_system = openff_ff.create_openmm_system(lig_topology) + + print("Step 4: Creating Parmed Structure for Ligand") + pmd_lig_struct = pmdw.create_pmd_ligand(lig_topology, lig_system, lig_positions) + pmd_lig_struct = pmdw.remove_x_atomname(pmd_lig_struct) + + with tempfile.NamedTemporaryFile(suffix='.mol2') as solvent_mol2: + solvent_lig_struct.save(solvent_mol2.name, overwrite=True) + pmd_lig_struct = pmdw.edit_mol2_positions(pmd_lig_struct, solvent_mol2.name) + + + print("Step 5: Creating Parmed Structure for Solvent: Ligand + Solvent + Ions") + pmd_solvent_struct = pmd_solvent_struct[':Cl-:Na+'] \ + + pmd_lig_struct \ + + pmd_solvent_struct[':HOH'] + + unq_solvent_struct = pmdw.unique_atom_types(pmd_solvent_struct, lig_mol.name) + + print("Step 6: Ensuring Ligand Atomtypes are Unique") + final_solvent_struct = pmdw.fix_gen_pairs(unq_solvent_struct) + + print("Step 7: Saving out Solvent .gro and .top") + final_solvent_struct.save(gro_out, overwrite=True) + final_solvent_struct.save(top_out, overwrite=True) + + # Add a sanity check that confirms gro files are the same before and after addition + # of differently parameterized ligand + print("Step 9: Sanity check (VERY BASIC, PLEASE CHECK YOUR FILES):") + print(" .gro: modified file columns should be a subset of the original (subset or !subset)") + print(" .top: modified file should be different from original") + print(f" filetype original modified difference") + print(f" ======== ======== ======== ==========") + print(f" .gro {iow.count_lines(gro):>8} {iow.count_lines(gro_out):>8} {'subset' if iow.is_a_subset(gro_out, gro) else '!subset':>10}") + print(f" .top {iow.count_lines(top):>8} {iow.count_lines(top_out):>8} {iow.diff(top, top_out):>10}") + + end_time = time.time() + print(f"Total Time Elapsed: {(end_time - start_time)/60:.2} min") + +if __name__ == "__main__": + ligand_ff = "openff_unconstrained-2.1.0.offxml" + + base_path = Path("/Users/megosato/Desktop/") + gro = base_path / "SI/BACE1/input/biphenyl/lig_04/solvent.gro" + top = base_path / "/Users/megosato/Desktop/SI/BACE1/input/biphenyl/lig_04/solvent.top" + ligcode = "UNL" + ligand_mol2 = base_path / "SI/BACE1/input/biphenyl/mol2/lig_04.mol2" + gro_out = base_path / "solvent.gro" + top_out = base_path / "solvent.top" + + + main( + ligand_ff, + str(gro), str(top), + ligcode, + str(ligand_mol2), + str(gro_out), str(top_out), + ) + diff --git a/utils.py b/utils.py new file mode 100644 index 0000000..ad2cde1 --- /dev/null +++ b/utils.py @@ -0,0 +1,12 @@ +# utils.py +# * this module contains utility functions that may be helpful +# for any module + +import sys + + +def printerr(*args, **kwargs): + ''' print arguments to stderr + use the same as builtin print() + ''' + print(*args, file=sys.stderr, **kwargs) \ No newline at end of file