From 6506808a6d638f51238c34c3004770eddda32f77 Mon Sep 17 00:00:00 2001 From: Castellanos Morales Date: Tue, 17 Dec 2024 22:42:33 -0500 Subject: [PATCH 01/33] add rmsd-coloring --- .../asapdiscovery/spectrum/calculate_rmsd.py | 105 ++++++++++++++++-- .../asapdiscovery/spectrum/cli.py | 34 +++++- 2 files changed, 125 insertions(+), 14 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py index c7d13dd4..0a72c389 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py @@ -1,6 +1,7 @@ from pathlib import Path import numpy as np +import pymol2 from asapdiscovery.data.backend.openeye import load_openeye_pdb, save_openeye_pdb from asapdiscovery.modeling.modeling import superpose_molecule @@ -49,7 +50,7 @@ def select_best_colabfold( pdb_ref: str, chain="A", final_pdb="aligned_protein.pdb", - fold_model="_unrelaxed_rank_001_alphafold2_ptm", + fold_model="alphafold2_ptm", ) -> tuple[float, Path]: """Select the best seed output (repetition) from a ColabFold run based on its RMSD wrt the reference. @@ -66,7 +67,7 @@ def select_best_colabfold( final_pdb : str, optional Path to the PDB where aligned structure will be saved, by default "aligned_protein.pdb" fold_model : str, optional - The file format of the ColabFold PDB output, by default "_unrelaxed_rank_001_alphafold2_ptm" + The model used for ColabFold, by default "alphafold2_ptm" Returns ------- @@ -89,7 +90,7 @@ def select_best_colabfold( f"A folder with ColbFold results {results_dir} does not exist" ) - for file_path in results_dir.glob(seq_name + fold_model + "_model_1_seed_*.pdb"): + for file_path in results_dir.glob(f"{seq_name}*_{fold_model}_model_1_seed_*.pdb"): pdb_to_compare = file_path seed = str(pdb_to_compare).split("_")[-1].split(".")[0] rmsd, pdb = rmsd_alignment(pdb_to_compare, pdb_ref, final_pdb, chain, chain) @@ -115,7 +116,7 @@ def select_best_colabfold( def save_alignment_pymol( - pdbs: list, labels: list, reference: str, session_save: str + pdbs: list, labels: list, reference: str, session_save: str, align_chain=str, hide_chain=False, color_by_rmsd=False, ) -> None: """Imports the provided PDBs into a Pymol session and saves @@ -129,13 +130,34 @@ def save_alignment_pymol( Path to reference PDB. session_save : str File name for the saved PyMOL session. + align_chain : str + Chain of ref to align target with. + hide_chain : bool, optional + Optionally hide the other chain from visualization. + color_by_rmsd : bool, optional + Option to color aligned targets by RMSD with respect to reference. """ - import pymol2 p = pymol2.PyMOL() p.start() p.cmd.load(reference, object="ref_protein") + p.cmd.color("gray", "ref_protein") + # Optionaly remove other chain from the reference protein + if align_chain == 'both': + align_sel = "" + align_chain = "A" + else: + align_sel = f" and chain {align_chain}" + if hide_chain and len(align_chain)==1: + dimer_chains = {"A", "B"} + hide_chain = (dimer_chains - {align_chain}).pop() + p.cmd.select("chainb", f"ref_protein and chain {hide_chain.upper()}") + p.cmd.remove("chainb") + p.cmd.delete("chainb") + p.cmd.select("chaina", f"ref_protein{align_sel}") + p.cmd.color("gray", "ref_protein") + p.cmd.select("ligand", "resn UNK or resn LIG") for i, pdb in enumerate(pdbs): if len(pdb) > 0: @@ -143,8 +165,12 @@ def save_alignment_pymol( pname = labels[i] p.cmd.load(pdb, object=pname) # PDBs should be aligned but in case they are not - p.cmd.align(pname, "ref_protein") - p.cmd.color("black", "ref_protein") + p.cmd.select("chainp", f"{pname}{align_sel}") + p.cmd.align(f"chainp", "chaina") + if color_by_rmsd: + colorbyrmsd(p, "chainp", "chaina", minimum=0, maximum=2) + p.cmd.color("red", "ref_protein") + p.cmd.delete("chaina") # set visualization p.cmd.set("bg_rgb", "white") @@ -157,11 +183,72 @@ def save_alignment_pymol( # Color ligand and binding site p.cmd.select("ligand", "resn UNK or resn LIG") p.cmd.select( - "binding_site", "name CA within 7 of resn UNK or name CA within 7 resn LIG" + "binding_site", "name CA within 5 of resn UNK or name CA within 5 resn LIG" ) p.cmd.show("sticks", "ligand") p.cmd.color("red", "ligand") - p.cmd.color("gray", "binding_site") p.cmd.save(session_save) return + +def colorbyrmsd(p: pymol2.PyMOL, target_sel: str, ref_sel: str, quiet=True, minimum=None, maximum=None): + """Color aligned proteins by RMSD with respect to the target. + Based on script by original authors Shivender Shandilya and Jason Vertrees, + rewrite by Thomas Holder. License: BSD-2-Clause. + http://pymolwiki.org/index.php/ColorByRMSD + + Parameters + ---------- + p : pymol2.PyMOL + Pymol session + target_sel : str + Selection of aligned target + ref_sel : str + Selection of reference protein + quiet : bool, optional + Not print RMSD info, by default True + minimum : Union[int,float], optional + Set a fixed min RMSD for coloring, by default None + maximum : Union[int,float], optional + Set a fixed max RMSD for coloring, by default None + """ + from chempy import cpv + + selboth, aln = "both", "aln" + p.cmd.align(target_sel, ref_sel, cycles=0, transform=0, object=aln) + p.cmd.select(selboth, f"{target_sel} or {ref_sel}") + + idx2coords = dict() + p.cmd.iterate_state(-1, selboth, 'idx2coords[model,index] = (x,y,z)', space=locals()) + + if p.cmd.count_atoms('?' + aln, 1, 1) == 0: + p.cmd.refresh() + + b_dict = dict() + for col in p.cmd.get_raw_alignment(aln): + assert len(col) == 2 + b = cpv.distance(idx2coords[col[0]], idx2coords[col[1]]) + for idx in col: + b_dict[idx] = b + + p.cmd.alter(selboth, 'b = b_dict.get((model, index), -1)', space=locals()) + + p.cmd.orient(selboth) + p.cmd.show_as('cartoon', 'byobj ' + selboth) + p.cmd.color('gray', selboth) + p.cmd.spectrum('b', 'red_blue', selboth + ' and b > -0.5', minimum, maximum) + + # Make colorbar + if minimum is not None and maximum is not None: + p.cmd.ramp_new("colorbar", "none", [minimum, maximum], ["red", "blue"]) + + if not quiet: + print("ColorByRMSD: Minimum Distance: %.2f" % (min(b_dict.values()))) + print("ColorByRMSD: Maximum Distance: %.2f" % (max(b_dict.values()))) + print("ColorByRMSD: Average Distance: %.2f" % (sum(b_dict.values()) / len(b_dict))) + + p.cmd.delete(aln) + p.cmd.delete(selboth) + + return + diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index ac7cbc13..757932c8 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -190,18 +190,39 @@ def seq_alignment( default="aligned_proteins.pse", help="Path to save pymol session with aligned proteins.", ) +@click.option( + "--chain", + type=str, + default="A", + help="Chain to use for aligning the proteins ('A', 'B').", +) +@click.option( + "--pymol-hide-chain", + is_flag=True, + default=False, + help="Whether to hide non-alignment chain on the reference protein from the visualization (when the folded structures are monomers).", +) +@click.option( + "--color-by-rmsd", + is_flag=True, + default=False, + help="Option to generate a PyMOL session were targets are colored by RMSD with respect to ref.", +) @click.option( "--cf-format", type=str, - default="_unrelaxed_rank_001_alphafold2_ptm", - help="Format of pdb file saved by ColabFold, according to the folding model and relaxation used.", + default="alphafold2_ptm", + help="Model used with ColabFold. Either 'alphafold2_ptm' or 'alphafold2_multimer_v3'", ) def struct_alignment( seq_file: str, pdb_file: str, cfold_results: Optional[str] = "./", pymol_save: Optional[str] = "aligned_proteins.pse", - cf_format: Optional[str] = "_unrelaxed_rank_001_alphafold2_ptm", + color_by_rmsd: Optional[bool] = False, + chain: Optional[str] = "A", + pymol_hide_chain: Optional[bool] = False, + cf_format: Optional[str] = "alphafold2_ptm", output_dir: str = "output", ): """ @@ -231,11 +252,14 @@ def struct_alignment( mol = row["id"] final_pdb = save_dir / f"{mol}_aligned.pdb" # Select best seed repetition + align_chain = chain + if chain == 'both': + align_chain = "A" min_rmsd, min_file = select_best_colabfold( results_dir, mol, ref_pdb, - chain="A", + chain=align_chain, final_pdb=final_pdb, fold_model=cf_format, ) @@ -244,7 +268,7 @@ def struct_alignment( seq_labels.append(mol) session_save = save_dir / pymol_save - save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save) + save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save, chain, pymol_hide_chain, color_by_rmsd) if __name__ == "__main__": From 9d5491875ec52ecaebb8f3d5fa1f9a107455fb7e Mon Sep 17 00:00:00 2001 From: Castellanos Morales Date: Wed, 18 Dec 2024 22:00:27 -0500 Subject: [PATCH 02/33] Fix chain visualization --- .../asapdiscovery/spectrum/calculate_rmsd.py | 34 +++++++++++-------- .../asapdiscovery/spectrum/cli.py | 13 ++----- 2 files changed, 22 insertions(+), 25 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py index 0a72c389..a9dec39b 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py @@ -100,7 +100,7 @@ def select_best_colabfold( print(f"RMSD for seed {seed} is {rmsd} A") if len(rmsds) == 0: - print(f"The ColabFold directory {results_dir} was empty.") + print(f"No ColabFold entry for {seq_name} and model {fold_model} found.") return 0, "" min_rmsd = np.argmin(rmsds) min_rmsd_file = file_seed[min_rmsd] @@ -116,7 +116,7 @@ def select_best_colabfold( def save_alignment_pymol( - pdbs: list, labels: list, reference: str, session_save: str, align_chain=str, hide_chain=False, color_by_rmsd=False, + pdbs: list, labels: list, reference: str, session_save: str, align_chain=str, color_by_rmsd=False, ) -> None: """Imports the provided PDBs into a Pymol session and saves @@ -132,11 +132,17 @@ def save_alignment_pymol( File name for the saved PyMOL session. align_chain : str Chain of ref to align target with. - hide_chain : bool, optional - Optionally hide the other chain from visualization. color_by_rmsd : bool, optional Option to color aligned targets by RMSD with respect to reference. """ + def hide_chain(p, chain, obj): + ''' Hide the other chain from visualization in obj + ''' + dimer_chains = {"A", "B"} + hide_chain = (dimer_chains - {chain}).pop() + p.cmd.select("chainb", f"{obj} and chain {hide_chain.upper()}") + p.cmd.remove("chainb") + p.cmd.delete("chainb") p = pymol2.PyMOL() p.start() @@ -144,20 +150,14 @@ def save_alignment_pymol( p.cmd.load(reference, object="ref_protein") p.cmd.color("gray", "ref_protein") # Optionaly remove other chain from the reference protein - if align_chain == 'both': + if align_chain == "both": align_sel = "" - align_chain = "A" else: align_sel = f" and chain {align_chain}" - if hide_chain and len(align_chain)==1: - dimer_chains = {"A", "B"} - hide_chain = (dimer_chains - {align_chain}).pop() - p.cmd.select("chainb", f"ref_protein and chain {hide_chain.upper()}") - p.cmd.remove("chainb") - p.cmd.delete("chainb") + hide_chain(p, align_chain, "ref_protein") + p.cmd.select("chaina", f"ref_protein{align_sel}") p.cmd.color("gray", "ref_protein") - p.cmd.select("ligand", "resn UNK or resn LIG") for i, pdb in enumerate(pdbs): if len(pdb) > 0: @@ -165,11 +165,15 @@ def save_alignment_pymol( pname = labels[i] p.cmd.load(pdb, object=pname) # PDBs should be aligned but in case they are not - p.cmd.select("chainp", f"{pname}{align_sel}") - p.cmd.align(f"chainp", "chaina") + p.cmd.select("chainp", pname+align_sel) + # It's better to align wrt a single chain than the whole protein (at least one binding site to compare) + p.cmd.align(f"{pname} and chain A", "ref_protein and chain A") if color_by_rmsd: colorbyrmsd(p, "chainp", "chaina", minimum=0, maximum=2) p.cmd.color("red", "ref_protein") + if len(align_chain) == 1: + hide_chain(p, align_chain, pname) + p.cmd.delete("chainp") p.cmd.delete("chaina") # set visualization diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index 757932c8..5f434a4a 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -193,14 +193,8 @@ def seq_alignment( @click.option( "--chain", type=str, - default="A", - help="Chain to use for aligning the proteins ('A', 'B').", -) -@click.option( - "--pymol-hide-chain", - is_flag=True, - default=False, - help="Whether to hide non-alignment chain on the reference protein from the visualization (when the folded structures are monomers).", + default="both", + help="Chains to display on visualization ('A', 'B' or 'both'). The default 'both' will align wrt chain A but display both chains.", ) @click.option( "--color-by-rmsd", @@ -221,7 +215,6 @@ def struct_alignment( pymol_save: Optional[str] = "aligned_proteins.pse", color_by_rmsd: Optional[bool] = False, chain: Optional[str] = "A", - pymol_hide_chain: Optional[bool] = False, cf_format: Optional[str] = "alphafold2_ptm", output_dir: str = "output", ): @@ -268,7 +261,7 @@ def struct_alignment( seq_labels.append(mol) session_save = save_dir / pymol_save - save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save, chain, pymol_hide_chain, color_by_rmsd) + save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save, chain, color_by_rmsd) if __name__ == "__main__": From bb0c7913111855a2d0ffabe2e248638c80424a25 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 19 Dec 2024 03:06:56 +0000 Subject: [PATCH 03/33] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .../master_structures/zikv_ns2b_ns3pro.pdb | 5964 ++++++++--------- .../asapdiscovery/spectrum/calculate_rmsd.py | 46 +- .../asapdiscovery/spectrum/cli.py | 6 +- 3 files changed, 3017 insertions(+), 2999 deletions(-) diff --git a/asapdiscovery-data/asapdiscovery/data/metadata/master_structures/zikv_ns2b_ns3pro.pdb b/asapdiscovery-data/asapdiscovery/data/metadata/master_structures/zikv_ns2b_ns3pro.pdb index d5fe5826..37521ef2 100644 --- a/asapdiscovery-data/asapdiscovery/data/metadata/master_structures/zikv_ns2b_ns3pro.pdb +++ b/asapdiscovery-data/asapdiscovery/data/metadata/master_structures/zikv_ns2b_ns3pro.pdb @@ -1,3080 +1,3080 @@ CRYST1 42.685 42.685 217.447 90.00 90.00 90.00 P 43 2 2 1 -ATOM 1 N ASP A 50 -1.102 -9.242 4.791 1.00 59.55 N -ANISOU 1 N ASP A 50 6398 9562 6668 -13 -3084 -476 N -ATOM 2 CA ASP A 50 0.160 -9.819 4.332 1.00 59.49 C -ANISOU 2 CA ASP A 50 6833 9323 6448 -282 -2905 -530 C -ATOM 3 C ASP A 50 1.327 -8.829 4.536 1.00 57.12 C -ANISOU 3 C ASP A 50 6863 8710 6129 -48 -2839 -431 C -ATOM 4 O ASP A 50 1.210 -7.649 4.186 1.00 58.01 O -ANISOU 4 O ASP A 50 7031 8781 6228 185 -3098 -267 O -ATOM 5 CB ASP A 50 0.043 -10.238 2.856 1.00 63.08 C -ANISOU 5 CB ASP A 50 7436 9919 6611 -634 -3136 -518 C -ATOM 6 CG ASP A 50 1.093 -11.243 2.423 1.00 71.91 C -ANISOU 6 CG ASP A 50 8918 10871 7532 -974 -2879 -667 C -ATOM 7 OD1 ASP A 50 1.284 -12.260 3.148 1.00 73.66 O -ANISOU 7 OD1 ASP A 50 9116 11010 7862 -1089 -2576 -825 O +ATOM 1 N ASP A 50 -1.102 -9.242 4.791 1.00 59.55 N +ANISOU 1 N ASP A 50 6398 9562 6668 -13 -3084 -476 N +ATOM 2 CA ASP A 50 0.160 -9.819 4.332 1.00 59.49 C +ANISOU 2 CA ASP A 50 6833 9323 6448 -282 -2905 -530 C +ATOM 3 C ASP A 50 1.327 -8.829 4.536 1.00 57.12 C +ANISOU 3 C ASP A 50 6863 8710 6129 -48 -2839 -431 C +ATOM 4 O ASP A 50 1.210 -7.649 4.186 1.00 58.01 O +ANISOU 4 O ASP A 50 7031 8781 6228 185 -3098 -267 O +ATOM 5 CB ASP A 50 0.043 -10.238 2.856 1.00 63.08 C +ANISOU 5 CB ASP A 50 7436 9919 6611 -634 -3136 -518 C +ATOM 6 CG ASP A 50 1.093 -11.243 2.423 1.00 71.91 C +ANISOU 6 CG ASP A 50 8918 10871 7532 -974 -2879 -667 C +ATOM 7 OD1 ASP A 50 1.284 -12.260 3.148 1.00 73.66 O +ANISOU 7 OD1 ASP A 50 9116 11010 7862 -1089 -2576 -825 O ATOM 8 OD2 ASP A 50 1.725 -11.020 1.363 1.00 75.04 O1- ANISOU 8 OD2 ASP A 50 9629 11218 7664 -1123 -2974 -627 O1- -ATOM 9 N MET A 51 2.437 -9.300 5.114 1.00 53.90 N -ANISOU 9 N MET A 51 6672 8082 5724 -114 -2512 -519 N -ATOM 10 CA MET A 51 3.590 -8.435 5.366 1.00 51.07 C -ANISOU 10 CA MET A 51 6601 7463 5341 52 -2434 -435 C -ATOM 11 C MET A 51 4.672 -8.595 4.315 1.00 48.66 C -ANISOU 11 C MET A 51 6648 7068 4773 -196 -2408 -431 C -ATOM 12 O MET A 51 4.844 -9.678 3.762 1.00 48.46 O -ANISOU 12 O MET A 51 6680 7102 4629 -484 -2295 -562 O -ATOM 13 CB MET A 51 4.188 -8.693 6.744 1.00 50.74 C -ANISOU 13 CB MET A 51 6546 7261 5473 162 -2114 -510 C -ATOM 14 CG MET A 51 3.305 -8.307 7.867 1.00 51.66 C -ANISOU 14 CG MET A 51 6370 7444 5813 419 -2094 -521 C -ATOM 15 SD MET A 51 4.069 -8.768 9.433 1.00 51.35 S -ANISOU 15 SD MET A 51 6370 7238 5903 450 -1725 -602 S -ATOM 16 CE MET A 51 2.906 -7.973 10.572 1.00 51.34 C -ANISOU 16 CE MET A 51 6050 7349 6109 776 -1733 -622 C -ATOM 17 N TYR A 52 5.424 -7.522 4.071 1.00 46.84 N -ANISOU 17 N TYR A 52 6665 6688 4446 -97 -2488 -295 N -ATOM 18 CA TYR A 52 6.490 -7.496 3.073 1.00 46.00 C -ANISOU 18 CA TYR A 52 6885 6528 4064 -340 -2451 -278 C -ATOM 19 C TYR A 52 7.707 -6.684 3.532 1.00 44.50 C -ANISOU 19 C TYR A 52 6913 6127 3869 -244 -2325 -201 C -ATOM 20 O TYR A 52 7.599 -5.854 4.434 1.00 43.77 O -ANISOU 20 O TYR A 52 6779 5906 3945 21 -2364 -116 O -ATOM 21 CB TYR A 52 5.957 -6.989 1.724 1.00 46.49 C -ANISOU 21 CB TYR A 52 7069 6722 3871 -477 -2803 -146 C -ATOM 22 CG TYR A 52 5.483 -5.552 1.730 1.00 47.92 C -ANISOU 22 CG TYR A 52 7289 6825 4093 -208 -3134 89 C -ATOM 23 CD1 TYR A 52 4.177 -5.233 2.063 1.00 48.97 C -ANISOU 23 CD1 TYR A 52 7121 7056 4431 55 -3374 150 C -ATOM 24 CD2 TYR A 52 6.323 -4.518 1.329 1.00 49.20 C -ANISOU 24 CD2 TYR A 52 7798 6815 4083 -228 -3217 253 C -ATOM 25 CE1 TYR A 52 3.731 -3.914 2.061 1.00 50.34 C -ANISOU 25 CE1 TYR A 52 7337 7115 4675 357 -3683 356 C -ATOM 26 CE2 TYR A 52 5.887 -3.195 1.314 1.00 50.06 C -ANISOU 26 CE2 TYR A 52 8000 6787 4234 25 -3540 477 C -ATOM 27 CZ TYR A 52 4.585 -2.899 1.668 1.00 51.31 C -ANISOU 27 CZ TYR A 52 7862 7008 4628 342 -3778 526 C -ATOM 28 OH TYR A 52 4.142 -1.593 1.695 1.00 53.05 O -ANISOU 28 OH TYR A 52 8173 7050 4934 655 -4094 733 O -ATOM 29 N ILE A 53 8.873 -6.935 2.925 1.00 43.33 N -ANISOU 29 N ILE A 53 6987 5955 3524 -477 -2157 -246 N -ATOM 30 CA ILE A 53 10.093 -6.229 3.307 1.00 42.22 C -ANISOU 30 CA ILE A 53 7021 5661 3358 -449 -2030 -175 C -ATOM 31 C ILE A 53 10.577 -5.289 2.198 1.00 41.39 C -ANISOU 31 C ILE A 53 7226 5557 2944 -636 -2201 -22 C -ATOM 32 O ILE A 53 10.261 -5.496 1.021 1.00 40.15 O -ANISOU 32 O ILE A 53 7171 5540 2546 -854 -2330 -17 O -ATOM 33 CB ILE A 53 11.194 -7.195 3.794 1.00 42.65 C -ANISOU 33 CB ILE A 53 7025 5689 3489 -524 -1665 -339 C -ATOM 34 CG1 ILE A 53 11.641 -8.166 2.680 1.00 43.86 C -ANISOU 34 CG1 ILE A 53 7258 5965 3441 -808 -1512 -500 C -ATOM 35 CG2 ILE A 53 10.731 -7.948 5.045 1.00 43.16 C -ANISOU 35 CG2 ILE A 53 6840 5707 3851 -338 -1536 -432 C -ATOM 36 CD1 ILE A 53 12.925 -8.934 3.016 1.00 44.94 C -ANISOU 36 CD1 ILE A 53 7366 6060 3650 -844 -1161 -647 C -ATOM 37 N GLU A 54 11.325 -4.246 2.594 1.00 41.31 N -ANISOU 37 N GLU A 54 7388 5390 2919 -582 -2209 112 N -ATOM 38 CA GLU A 54 11.850 -3.212 1.695 1.00 41.79 C -ANISOU 38 CA GLU A 54 7783 5408 2686 -780 -2371 293 C -ATOM 39 C GLU A 54 13.226 -2.851 2.205 1.00 41.48 C -ANISOU 39 C GLU A 54 7844 5287 2630 -872 -2143 297 C -ATOM 40 O GLU A 54 13.339 -2.490 3.369 1.00 41.20 O -ANISOU 40 O GLU A 54 7737 5102 2817 -658 -2100 311 O -ATOM 41 CB GLU A 54 10.993 -1.950 1.822 1.00 44.01 C -ANISOU 41 CB GLU A 54 8190 5512 3020 -550 -2743 515 C -ATOM 42 CG GLU A 54 9.987 -1.690 0.727 1.00 48.76 C -ANISOU 42 CG GLU A 54 8876 6195 3455 -591 -3107 654 C -ATOM 43 CD GLU A 54 9.129 -0.455 0.949 1.00 56.30 C -ANISOU 43 CD GLU A 54 9921 6938 4533 -276 -3480 872 C -ATOM 44 OE1 GLU A 54 9.254 0.191 2.015 1.00 57.87 O -ANISOU 44 OE1 GLU A 54 10128 6910 4950 -20 -3428 883 O +ATOM 9 N MET A 51 2.437 -9.300 5.114 1.00 53.90 N +ANISOU 9 N MET A 51 6672 8082 5724 -114 -2512 -519 N +ATOM 10 CA MET A 51 3.590 -8.435 5.366 1.00 51.07 C +ANISOU 10 CA MET A 51 6601 7463 5341 52 -2434 -435 C +ATOM 11 C MET A 51 4.672 -8.595 4.315 1.00 48.66 C +ANISOU 11 C MET A 51 6648 7068 4773 -196 -2408 -431 C +ATOM 12 O MET A 51 4.844 -9.678 3.762 1.00 48.46 O +ANISOU 12 O MET A 51 6680 7102 4629 -484 -2295 -562 O +ATOM 13 CB MET A 51 4.188 -8.693 6.744 1.00 50.74 C +ANISOU 13 CB MET A 51 6546 7261 5473 162 -2114 -510 C +ATOM 14 CG MET A 51 3.305 -8.307 7.867 1.00 51.66 C +ANISOU 14 CG MET A 51 6370 7444 5813 419 -2094 -521 C +ATOM 15 SD MET A 51 4.069 -8.768 9.433 1.00 51.35 S +ANISOU 15 SD MET A 51 6370 7238 5903 450 -1725 -602 S +ATOM 16 CE MET A 51 2.906 -7.973 10.572 1.00 51.34 C +ANISOU 16 CE MET A 51 6050 7349 6109 776 -1733 -622 C +ATOM 17 N TYR A 52 5.424 -7.522 4.071 1.00 46.84 N +ANISOU 17 N TYR A 52 6665 6688 4446 -97 -2488 -295 N +ATOM 18 CA TYR A 52 6.490 -7.496 3.073 1.00 46.00 C +ANISOU 18 CA TYR A 52 6885 6528 4064 -340 -2451 -278 C +ATOM 19 C TYR A 52 7.707 -6.684 3.532 1.00 44.50 C +ANISOU 19 C TYR A 52 6913 6127 3869 -244 -2325 -201 C +ATOM 20 O TYR A 52 7.599 -5.854 4.434 1.00 43.77 O +ANISOU 20 O TYR A 52 6779 5906 3945 21 -2364 -116 O +ATOM 21 CB TYR A 52 5.957 -6.989 1.724 1.00 46.49 C +ANISOU 21 CB TYR A 52 7069 6722 3871 -477 -2803 -146 C +ATOM 22 CG TYR A 52 5.483 -5.552 1.730 1.00 47.92 C +ANISOU 22 CG TYR A 52 7289 6825 4093 -208 -3134 89 C +ATOM 23 CD1 TYR A 52 4.177 -5.233 2.063 1.00 48.97 C +ANISOU 23 CD1 TYR A 52 7121 7056 4431 55 -3374 150 C +ATOM 24 CD2 TYR A 52 6.323 -4.518 1.329 1.00 49.20 C +ANISOU 24 CD2 TYR A 52 7798 6815 4083 -228 -3217 253 C +ATOM 25 CE1 TYR A 52 3.731 -3.914 2.061 1.00 50.34 C +ANISOU 25 CE1 TYR A 52 7337 7115 4675 357 -3683 356 C +ATOM 26 CE2 TYR A 52 5.887 -3.195 1.314 1.00 50.06 C +ANISOU 26 CE2 TYR A 52 8000 6787 4234 25 -3540 477 C +ATOM 27 CZ TYR A 52 4.585 -2.899 1.668 1.00 51.31 C +ANISOU 27 CZ TYR A 52 7862 7008 4628 342 -3778 526 C +ATOM 28 OH TYR A 52 4.142 -1.593 1.695 1.00 53.05 O +ANISOU 28 OH TYR A 52 8173 7050 4934 655 -4094 733 O +ATOM 29 N ILE A 53 8.873 -6.935 2.925 1.00 43.33 N +ANISOU 29 N ILE A 53 6987 5955 3524 -477 -2157 -246 N +ATOM 30 CA ILE A 53 10.093 -6.229 3.307 1.00 42.22 C +ANISOU 30 CA ILE A 53 7021 5661 3358 -449 -2030 -175 C +ATOM 31 C ILE A 53 10.577 -5.289 2.198 1.00 41.39 C +ANISOU 31 C ILE A 53 7226 5557 2944 -636 -2201 -22 C +ATOM 32 O ILE A 53 10.261 -5.496 1.021 1.00 40.15 O +ANISOU 32 O ILE A 53 7171 5540 2546 -854 -2330 -17 O +ATOM 33 CB ILE A 53 11.194 -7.195 3.794 1.00 42.65 C +ANISOU 33 CB ILE A 53 7025 5689 3489 -524 -1665 -339 C +ATOM 34 CG1 ILE A 53 11.641 -8.166 2.680 1.00 43.86 C +ANISOU 34 CG1 ILE A 53 7258 5965 3441 -808 -1512 -500 C +ATOM 35 CG2 ILE A 53 10.731 -7.948 5.045 1.00 43.16 C +ANISOU 35 CG2 ILE A 53 6840 5707 3851 -338 -1536 -432 C +ATOM 36 CD1 ILE A 53 12.925 -8.934 3.016 1.00 44.94 C +ANISOU 36 CD1 ILE A 53 7366 6060 3650 -844 -1161 -647 C +ATOM 37 N GLU A 54 11.325 -4.246 2.594 1.00 41.31 N +ANISOU 37 N GLU A 54 7388 5390 2919 -582 -2209 112 N +ATOM 38 CA GLU A 54 11.850 -3.212 1.695 1.00 41.79 C +ANISOU 38 CA GLU A 54 7783 5408 2686 -780 -2371 293 C +ATOM 39 C GLU A 54 13.226 -2.851 2.205 1.00 41.48 C +ANISOU 39 C GLU A 54 7844 5287 2630 -872 -2143 297 C +ATOM 40 O GLU A 54 13.339 -2.490 3.369 1.00 41.20 O +ANISOU 40 O GLU A 54 7737 5102 2817 -658 -2100 311 O +ATOM 41 CB GLU A 54 10.993 -1.950 1.822 1.00 44.01 C +ANISOU 41 CB GLU A 54 8190 5512 3020 -550 -2743 515 C +ATOM 42 CG GLU A 54 9.987 -1.690 0.727 1.00 48.76 C +ANISOU 42 CG GLU A 54 8876 6195 3455 -591 -3107 654 C +ATOM 43 CD GLU A 54 9.129 -0.455 0.949 1.00 56.30 C +ANISOU 43 CD GLU A 54 9921 6938 4533 -276 -3480 872 C +ATOM 44 OE1 GLU A 54 9.254 0.191 2.015 1.00 57.87 O +ANISOU 44 OE1 GLU A 54 10128 6910 4950 -20 -3428 883 O ATOM 45 OE2 GLU A 54 8.323 -0.129 0.046 1.00 58.52 O1- ANISOU 45 OE2 GLU A 54 10273 7274 4688 -281 -3835 1029 O1- -ATOM 46 N ARG A 55 14.262 -2.889 1.357 1.00 41.64 N -ANISOU 46 N ARG A 55 8026 5424 2372 -1204 -2001 285 N -ATOM 47 CA ARG A 55 15.608 -2.549 1.804 1.00 42.79 C -ANISOU 47 CA ARG A 55 8215 5547 2496 -1325 -1786 291 C -ATOM 48 C ARG A 55 15.684 -1.108 2.300 1.00 43.93 C -ANISOU 48 C ARG A 55 8602 5456 2634 -1269 -2002 515 C -ATOM 49 O ARG A 55 15.043 -0.233 1.705 1.00 45.03 O -ANISOU 49 O ARG A 55 9003 5480 2627 -1285 -2312 700 O -ATOM 50 CB ARG A 55 16.646 -2.830 0.718 1.00 44.01 C -ANISOU 50 CB ARG A 55 8469 5917 2335 -1710 -1580 224 C -ATOM 51 CG ARG A 55 18.046 -3.048 1.276 1.00 47.13 C -ANISOU 51 CG ARG A 55 8715 6394 2797 -1793 -1259 133 C -ATOM 52 CD ARG A 55 19.003 -3.569 0.222 1.00 50.33 C -ANISOU 52 CD ARG A 55 9118 7066 2939 -2126 -981 -8 C -ATOM 53 NE ARG A 55 20.318 -3.878 0.785 1.00 53.38 N -ANISOU 53 NE ARG A 55 9271 7568 3442 -2153 -670 -111 N -ATOM 54 CZ ARG A 55 21.306 -2.991 0.899 1.00 54.46 C -ANISOU 54 CZ ARG A 55 9485 7757 3450 -2374 -637 15 C +ATOM 46 N ARG A 55 14.262 -2.889 1.357 1.00 41.64 N +ANISOU 46 N ARG A 55 8026 5424 2372 -1204 -2001 285 N +ATOM 47 CA ARG A 55 15.608 -2.549 1.804 1.00 42.79 C +ANISOU 47 CA ARG A 55 8215 5547 2496 -1325 -1786 291 C +ATOM 48 C ARG A 55 15.684 -1.108 2.300 1.00 43.93 C +ANISOU 48 C ARG A 55 8602 5456 2634 -1269 -2002 515 C +ATOM 49 O ARG A 55 15.043 -0.233 1.705 1.00 45.03 O +ANISOU 49 O ARG A 55 9003 5480 2627 -1285 -2312 700 O +ATOM 50 CB ARG A 55 16.646 -2.830 0.718 1.00 44.01 C +ANISOU 50 CB ARG A 55 8469 5917 2335 -1710 -1580 224 C +ATOM 51 CG ARG A 55 18.046 -3.048 1.276 1.00 47.13 C +ANISOU 51 CG ARG A 55 8715 6394 2797 -1793 -1259 133 C +ATOM 52 CD ARG A 55 19.003 -3.569 0.222 1.00 50.33 C +ANISOU 52 CD ARG A 55 9118 7066 2939 -2126 -981 -8 C +ATOM 53 NE ARG A 55 20.318 -3.878 0.785 1.00 53.38 N +ANISOU 53 NE ARG A 55 9271 7568 3442 -2153 -670 -111 N +ATOM 54 CZ ARG A 55 21.306 -2.991 0.899 1.00 54.46 C +ANISOU 54 CZ ARG A 55 9485 7757 3450 -2374 -637 15 C ATOM 55 NH1 ARG A 55 21.131 -1.737 0.502 1.00 54.77 N1+ ANISOU 55 NH1 ARG A 55 9882 7693 3237 -2587 -891 251 N1+ -ATOM 56 NH2 ARG A 55 22.466 -3.344 1.446 1.00 52.43 N -ANISOU 56 NH2 ARG A 55 8947 7644 3330 -2380 -372 -81 N -ATOM 57 N ALA A 56 16.406 -0.867 3.413 1.00 43.75 N -ANISOU 57 N ALA A 56 8506 5340 2774 -1194 -1865 501 N -ATOM 58 CA ALA A 56 16.566 0.483 3.971 1.00 44.14 C -ANISOU 58 CA ALA A 56 8821 5136 2814 -1170 -2041 680 C -ATOM 59 C ALA A 56 18.017 0.975 4.048 1.00 45.13 C -ANISOU 59 C ALA A 56 9064 5307 2776 -1494 -1891 733 C -ATOM 60 O ALA A 56 18.234 2.152 4.310 1.00 45.62 O -ANISOU 60 O ALA A 56 9422 5151 2760 -1571 -2049 892 O -ATOM 61 CB ALA A 56 15.895 0.611 5.334 1.00 44.16 C -ANISOU 61 CB ALA A 56 8698 4948 3134 -794 -2085 638 C -ATOM 62 N GLY A 57 18.985 0.096 3.823 1.00 44.81 N -ANISOU 62 N GLY A 57 8791 5541 2692 -1680 -1595 595 N -ATOM 63 CA GLY A 57 20.384 0.493 3.827 1.00 44.82 C -ANISOU 63 CA GLY A 57 8825 5663 2539 -2009 -1437 634 C -ATOM 64 C GLY A 57 21.362 -0.621 4.117 1.00 44.74 C -ANISOU 64 C GLY A 57 8416 5929 2654 -2030 -1097 444 C -ATOM 65 O GLY A 57 20.972 -1.782 4.269 1.00 43.65 O -ANISOU 65 O GLY A 57 8012 5858 2715 -1795 -971 276 O -ATOM 66 N ASP A 58 22.653 -0.254 4.182 1.00 45.54 N -ANISOU 66 N ASP A 58 8477 6187 2639 -2320 -956 480 N -ATOM 67 CA ASP A 58 23.758 -1.151 4.512 1.00 46.92 C -ANISOU 67 CA ASP A 58 8244 6636 2947 -2335 -653 328 C -ATOM 68 C ASP A 58 23.964 -1.194 6.015 1.00 48.02 C -ANISOU 68 C ASP A 58 8202 6673 3371 -2116 -686 349 C -ATOM 69 O ASP A 58 23.670 -0.218 6.715 1.00 48.47 O -ANISOU 69 O ASP A 58 8497 6496 3421 -2110 -900 490 O -ATOM 70 CB ASP A 58 25.073 -0.657 3.880 1.00 48.83 C -ANISOU 70 CB ASP A 58 8482 7151 2919 -2783 -496 368 C -ATOM 71 CG ASP A 58 25.189 -0.859 2.393 1.00 53.63 C -ANISOU 71 CG ASP A 58 9185 7972 3221 -3056 -355 297 C -ATOM 72 OD1 ASP A 58 24.176 -1.232 1.762 1.00 53.97 O -ANISOU 72 OD1 ASP A 58 9368 7921 3219 -2931 -437 248 O +ATOM 56 NH2 ARG A 55 22.466 -3.344 1.446 1.00 52.43 N +ANISOU 56 NH2 ARG A 55 8947 7644 3330 -2380 -372 -81 N +ATOM 57 N ALA A 56 16.406 -0.867 3.413 1.00 43.75 N +ANISOU 57 N ALA A 56 8506 5340 2774 -1194 -1865 501 N +ATOM 58 CA ALA A 56 16.566 0.483 3.971 1.00 44.14 C +ANISOU 58 CA ALA A 56 8821 5136 2814 -1170 -2041 680 C +ATOM 59 C ALA A 56 18.017 0.975 4.048 1.00 45.13 C +ANISOU 59 C ALA A 56 9064 5307 2776 -1494 -1891 733 C +ATOM 60 O ALA A 56 18.234 2.152 4.310 1.00 45.62 O +ANISOU 60 O ALA A 56 9422 5151 2760 -1571 -2049 892 O +ATOM 61 CB ALA A 56 15.895 0.611 5.334 1.00 44.16 C +ANISOU 61 CB ALA A 56 8698 4948 3134 -794 -2085 638 C +ATOM 62 N GLY A 57 18.985 0.096 3.823 1.00 44.81 N +ANISOU 62 N GLY A 57 8791 5541 2692 -1680 -1595 595 N +ATOM 63 CA GLY A 57 20.384 0.493 3.827 1.00 44.82 C +ANISOU 63 CA GLY A 57 8825 5663 2539 -2009 -1437 634 C +ATOM 64 C GLY A 57 21.362 -0.621 4.117 1.00 44.74 C +ANISOU 64 C GLY A 57 8416 5929 2654 -2030 -1097 444 C +ATOM 65 O GLY A 57 20.972 -1.782 4.269 1.00 43.65 O +ANISOU 65 O GLY A 57 8012 5858 2715 -1795 -971 276 O +ATOM 66 N ASP A 58 22.653 -0.254 4.182 1.00 45.54 N +ANISOU 66 N ASP A 58 8477 6187 2639 -2320 -956 480 N +ATOM 67 CA ASP A 58 23.758 -1.151 4.512 1.00 46.92 C +ANISOU 67 CA ASP A 58 8244 6636 2947 -2335 -653 328 C +ATOM 68 C ASP A 58 23.964 -1.194 6.015 1.00 48.02 C +ANISOU 68 C ASP A 58 8202 6673 3371 -2116 -686 349 C +ATOM 69 O ASP A 58 23.670 -0.218 6.715 1.00 48.47 O +ANISOU 69 O ASP A 58 8497 6496 3421 -2110 -900 490 O +ATOM 70 CB ASP A 58 25.073 -0.657 3.880 1.00 48.83 C +ANISOU 70 CB ASP A 58 8482 7151 2919 -2783 -496 368 C +ATOM 71 CG ASP A 58 25.189 -0.859 2.393 1.00 53.63 C +ANISOU 71 CG ASP A 58 9185 7972 3221 -3056 -355 297 C +ATOM 72 OD1 ASP A 58 24.176 -1.232 1.762 1.00 53.97 O +ANISOU 72 OD1 ASP A 58 9368 7921 3219 -2931 -437 248 O ATOM 73 OD2 ASP A 58 26.288 -0.615 1.844 1.00 55.97 O1- ANISOU 73 OD2 ASP A 58 9420 8553 3295 -3430 -162 290 O1- -ATOM 74 N ILE A 59 24.544 -2.287 6.505 1.00 48.23 N -ANISOU 74 N ILE A 59 7830 6870 3627 -1957 -478 213 N -ATOM 75 CA ILE A 59 24.890 -2.386 7.918 1.00 48.94 C -ANISOU 75 CA ILE A 59 7736 6908 3949 -1799 -515 253 C -ATOM 76 C ILE A 59 26.375 -2.048 8.056 1.00 50.06 C -ANISOU 76 C ILE A 59 7688 7318 4016 -2088 -409 304 C -ATOM 77 O ILE A 59 27.242 -2.867 7.732 1.00 49.65 O -ANISOU 77 O ILE A 59 7280 7545 4039 -2093 -176 189 O -ATOM 78 CB ILE A 59 24.480 -3.737 8.476 1.00 49.00 C -ANISOU 78 CB ILE A 59 7468 6888 4262 -1433 -422 121 C -ATOM 79 CG1 ILE A 59 22.934 -3.811 8.475 1.00 49.63 C -ANISOU 79 CG1 ILE A 59 7757 6713 4388 -1213 -570 103 C -ATOM 80 CG2 ILE A 59 25.080 -3.943 9.865 1.00 49.18 C -ANISOU 80 CG2 ILE A 59 7271 6924 4491 -1322 -444 179 C -ATOM 81 CD1 ILE A 59 22.358 -5.055 8.936 1.00 50.48 C -ANISOU 81 CD1 ILE A 59 7667 6765 4747 -918 -497 -13 C -ATOM 82 N ATHR A 60 26.662 -0.795 8.460 0.50 50.78 N -ANISOU 82 N ATHR A 60 8028 7323 3943 -2347 -578 467 N -ATOM 83 N BTHR A 60 26.666 -0.801 8.465 0.50 50.53 N -ANISOU 83 N BTHR A 60 7992 7292 3913 -2346 -577 467 N -ATOM 84 CA ATHR A 60 28.020 -0.274 8.627 0.50 52.04 C -ANISOU 84 CA ATHR A 60 8046 7737 3989 -2703 -523 544 C -ATOM 85 CA BTHR A 60 28.028 -0.270 8.547 0.50 51.55 C -ANISOU 85 CA BTHR A 60 7989 7683 3914 -2716 -515 541 C -ATOM 86 C ATHR A 60 28.116 0.678 9.810 0.50 53.18 C -ANISOU 86 C ATHR A 60 8390 7699 4118 -2805 -744 688 C -ATOM 87 C BTHR A 60 28.160 0.756 9.693 0.50 53.07 C -ANISOU 87 C BTHR A 60 8395 7695 4073 -2845 -739 693 C -ATOM 88 O ATHR A 60 27.159 1.385 10.134 0.50 53.08 O -ANISOU 88 O ATHR A 60 8774 7329 4065 -2718 -942 747 O -ATOM 89 O BTHR A 60 27.231 1.528 9.935 0.50 53.14 O -ANISOU 89 O BTHR A 60 8820 7350 4021 -2785 -940 760 O -ATOM 90 CB ATHR A 60 28.479 0.536 7.386 0.50 53.28 C -ANISOU 90 CB ATHR A 60 8423 8032 3791 -3156 -471 602 C -ATOM 91 CB BTHR A 60 28.386 0.340 7.158 0.50 52.03 C -ANISOU 91 CB BTHR A 60 8242 7895 3633 -3122 -432 569 C -ATOM 92 CG2ATHR A 60 28.719 -0.320 6.155 0.50 53.46 C -ANISOU 92 CG2ATHR A 60 8229 8331 3751 -3177 -198 439 C -ATOM 93 CG2BTHR A 60 29.667 1.142 7.162 0.50 51.99 C -ANISOU 93 CG2BTHR A 60 8190 8139 3426 -3603 -398 675 C -ATOM 94 OG1ATHR A 60 27.557 1.596 7.122 0.50 54.24 O -ANISOU 94 OG1ATHR A 60 9089 7799 3720 -3240 -713 731 O -ATOM 95 OG1BTHR A 60 28.494 -0.708 6.190 0.50 52.29 O -ANISOU 95 OG1BTHR A 60 8014 8165 3689 -3035 -171 388 O -ATOM 96 N TRP A 61 29.300 0.747 10.412 1.00 54.07 N -ANISOU 96 N TRP A 61 8230 8065 4247 -3009 -709 736 N -ATOM 97 CA TRP A 61 29.560 1.703 11.479 1.00 56.60 C -ANISOU 97 CA TRP A 61 8754 8255 4495 -3207 -913 864 C -ATOM 98 C TRP A 61 29.873 3.040 10.773 1.00 59.26 C -ANISOU 98 C TRP A 61 9496 8533 4488 -3698 -989 980 C -ATOM 99 O TRP A 61 30.597 3.052 9.772 1.00 59.07 O -ANISOU 99 O TRP A 61 9341 8803 4301 -3997 -833 980 O -ATOM 100 CB TRP A 61 30.780 1.242 12.301 1.00 56.67 C -ANISOU 100 CB TRP A 61 8288 8613 4630 -3292 -870 889 C -ATOM 101 CG TRP A 61 31.241 2.200 13.366 1.00 57.59 C -ANISOU 101 CG TRP A 61 8584 8672 4626 -3589 -1075 1017 C -ATOM 102 CD1 TRP A 61 32.133 3.228 13.221 1.00 58.51 C -ANISOU 102 CD1 TRP A 61 8821 8925 4484 -4123 -1130 1122 C -ATOM 103 CD2 TRP A 61 30.928 2.136 14.766 1.00 57.78 C -ANISOU 103 CD2 TRP A 61 8658 8527 4768 -3414 -1237 1044 C -ATOM 104 CE2 TRP A 61 31.623 3.184 15.400 1.00 58.66 C -ANISOU 104 CE2 TRP A 61 8954 8663 4673 -3853 -1395 1153 C -ATOM 105 CE3 TRP A 61 30.082 1.327 15.537 1.00 57.96 C -ANISOU 105 CE3 TRP A 61 8630 8376 5017 -2968 -1263 984 C -ATOM 106 NE1 TRP A 61 32.329 3.853 14.428 1.00 59.05 N -ANISOU 106 NE1 TRP A 61 9054 8883 4500 -4285 -1333 1203 N -ATOM 107 CZ2 TRP A 61 31.526 3.417 16.774 1.00 59.27 C -ANISOU 107 CZ2 TRP A 61 9156 8606 4756 -3847 -1571 1190 C -ATOM 108 CZ3 TRP A 61 30.027 1.531 16.900 1.00 58.76 C -ANISOU 108 CZ3 TRP A 61 8827 8373 5125 -2968 -1424 1034 C -ATOM 109 CH2 TRP A 61 30.701 2.593 17.499 1.00 58.95 C -ANISOU 109 CH2 TRP A 61 9052 8416 4928 -3396 -1578 1127 C -ATOM 110 N GLU A 62 29.324 4.154 11.272 1.00 61.55 N -ANISOU 110 N GLU A 62 10294 8437 4655 -3791 -1215 1071 N -ATOM 111 CA GLU A 62 29.603 5.452 10.680 1.00 64.68 C -ANISOU 111 CA GLU A 62 11141 8706 4727 -4265 -1320 1203 C -ATOM 112 C GLU A 62 30.444 6.312 11.621 1.00 67.80 C -ANISOU 112 C GLU A 62 11655 9105 5002 -4658 -1444 1296 C -ATOM 113 O GLU A 62 30.019 6.571 12.749 1.00 67.92 O -ANISOU 113 O GLU A 62 11844 8856 5108 -4494 -1587 1281 O -ATOM 114 CB GLU A 62 28.313 6.168 10.262 1.00 67.40 C -ANISOU 114 CB GLU A 62 12054 8558 4998 -4097 -1496 1245 C -ATOM 115 CG GLU A 62 27.455 5.359 9.296 1.00 73.64 C -ANISOU 115 CG GLU A 62 12740 9368 5875 -3763 -1409 1166 C -ATOM 116 CD GLU A 62 27.962 5.087 7.886 1.00 82.45 C -ANISOU 116 CD GLU A 62 13746 10795 6788 -4039 -1243 1173 C -ATOM 117 OE1 GLU A 62 28.906 5.776 7.427 1.00 85.64 O -ANISOU 117 OE1 GLU A 62 14259 11362 6920 -4555 -1213 1278 O +ATOM 74 N ILE A 59 24.544 -2.287 6.505 1.00 48.23 N +ANISOU 74 N ILE A 59 7830 6870 3627 -1957 -478 213 N +ATOM 75 CA ILE A 59 24.890 -2.386 7.918 1.00 48.94 C +ANISOU 75 CA ILE A 59 7736 6908 3949 -1799 -515 253 C +ATOM 76 C ILE A 59 26.375 -2.048 8.056 1.00 50.06 C +ANISOU 76 C ILE A 59 7688 7318 4016 -2088 -409 304 C +ATOM 77 O ILE A 59 27.242 -2.867 7.732 1.00 49.65 O +ANISOU 77 O ILE A 59 7280 7545 4039 -2093 -176 189 O +ATOM 78 CB ILE A 59 24.480 -3.737 8.476 1.00 49.00 C +ANISOU 78 CB ILE A 59 7468 6888 4262 -1433 -422 121 C +ATOM 79 CG1 ILE A 59 22.934 -3.811 8.475 1.00 49.63 C +ANISOU 79 CG1 ILE A 59 7757 6713 4388 -1213 -570 103 C +ATOM 80 CG2 ILE A 59 25.080 -3.943 9.865 1.00 49.18 C +ANISOU 80 CG2 ILE A 59 7271 6924 4491 -1322 -444 179 C +ATOM 81 CD1 ILE A 59 22.358 -5.055 8.936 1.00 50.48 C +ANISOU 81 CD1 ILE A 59 7667 6765 4747 -918 -497 -13 C +ATOM 82 N ATHR A 60 26.662 -0.795 8.460 0.50 50.78 N +ANISOU 82 N ATHR A 60 8028 7323 3943 -2347 -578 467 N +ATOM 83 N BTHR A 60 26.666 -0.801 8.465 0.50 50.53 N +ANISOU 83 N BTHR A 60 7992 7292 3913 -2346 -577 467 N +ATOM 84 CA ATHR A 60 28.020 -0.274 8.627 0.50 52.04 C +ANISOU 84 CA ATHR A 60 8046 7737 3989 -2703 -523 544 C +ATOM 85 CA BTHR A 60 28.028 -0.270 8.547 0.50 51.55 C +ANISOU 85 CA BTHR A 60 7989 7683 3914 -2716 -515 541 C +ATOM 86 C ATHR A 60 28.116 0.678 9.810 0.50 53.18 C +ANISOU 86 C ATHR A 60 8390 7699 4118 -2805 -744 688 C +ATOM 87 C BTHR A 60 28.160 0.756 9.693 0.50 53.07 C +ANISOU 87 C BTHR A 60 8395 7695 4073 -2845 -739 693 C +ATOM 88 O ATHR A 60 27.159 1.385 10.134 0.50 53.08 O +ANISOU 88 O ATHR A 60 8774 7329 4065 -2718 -942 747 O +ATOM 89 O BTHR A 60 27.231 1.528 9.935 0.50 53.14 O +ANISOU 89 O BTHR A 60 8820 7350 4021 -2785 -940 760 O +ATOM 90 CB ATHR A 60 28.479 0.536 7.386 0.50 53.28 C +ANISOU 90 CB ATHR A 60 8423 8032 3791 -3156 -471 602 C +ATOM 91 CB BTHR A 60 28.386 0.340 7.158 0.50 52.03 C +ANISOU 91 CB BTHR A 60 8242 7895 3633 -3122 -432 569 C +ATOM 92 CG2ATHR A 60 28.719 -0.320 6.155 0.50 53.46 C +ANISOU 92 CG2ATHR A 60 8229 8331 3751 -3177 -198 439 C +ATOM 93 CG2BTHR A 60 29.667 1.142 7.162 0.50 51.99 C +ANISOU 93 CG2BTHR A 60 8190 8139 3426 -3603 -398 675 C +ATOM 94 OG1ATHR A 60 27.557 1.596 7.122 0.50 54.24 O +ANISOU 94 OG1ATHR A 60 9089 7799 3720 -3240 -713 731 O +ATOM 95 OG1BTHR A 60 28.494 -0.708 6.190 0.50 52.29 O +ANISOU 95 OG1BTHR A 60 8014 8165 3689 -3035 -171 388 O +ATOM 96 N TRP A 61 29.300 0.747 10.412 1.00 54.07 N +ANISOU 96 N TRP A 61 8230 8065 4247 -3009 -709 736 N +ATOM 97 CA TRP A 61 29.560 1.703 11.479 1.00 56.60 C +ANISOU 97 CA TRP A 61 8754 8255 4495 -3207 -913 864 C +ATOM 98 C TRP A 61 29.873 3.040 10.773 1.00 59.26 C +ANISOU 98 C TRP A 61 9496 8533 4488 -3698 -989 980 C +ATOM 99 O TRP A 61 30.597 3.052 9.772 1.00 59.07 O +ANISOU 99 O TRP A 61 9341 8803 4301 -3997 -833 980 O +ATOM 100 CB TRP A 61 30.780 1.242 12.301 1.00 56.67 C +ANISOU 100 CB TRP A 61 8288 8613 4630 -3292 -870 889 C +ATOM 101 CG TRP A 61 31.241 2.200 13.366 1.00 57.59 C +ANISOU 101 CG TRP A 61 8584 8672 4626 -3589 -1075 1017 C +ATOM 102 CD1 TRP A 61 32.133 3.228 13.221 1.00 58.51 C +ANISOU 102 CD1 TRP A 61 8821 8925 4484 -4123 -1130 1122 C +ATOM 103 CD2 TRP A 61 30.928 2.136 14.766 1.00 57.78 C +ANISOU 103 CD2 TRP A 61 8658 8527 4768 -3414 -1237 1044 C +ATOM 104 CE2 TRP A 61 31.623 3.184 15.400 1.00 58.66 C +ANISOU 104 CE2 TRP A 61 8954 8663 4673 -3853 -1395 1153 C +ATOM 105 CE3 TRP A 61 30.082 1.327 15.537 1.00 57.96 C +ANISOU 105 CE3 TRP A 61 8630 8376 5017 -2968 -1263 984 C +ATOM 106 NE1 TRP A 61 32.329 3.853 14.428 1.00 59.05 N +ANISOU 106 NE1 TRP A 61 9054 8883 4500 -4285 -1333 1203 N +ATOM 107 CZ2 TRP A 61 31.526 3.417 16.774 1.00 59.27 C +ANISOU 107 CZ2 TRP A 61 9156 8606 4756 -3847 -1571 1190 C +ATOM 108 CZ3 TRP A 61 30.027 1.531 16.900 1.00 58.76 C +ANISOU 108 CZ3 TRP A 61 8827 8373 5125 -2968 -1424 1034 C +ATOM 109 CH2 TRP A 61 30.701 2.593 17.499 1.00 58.95 C +ANISOU 109 CH2 TRP A 61 9052 8416 4928 -3396 -1578 1127 C +ATOM 110 N GLU A 62 29.324 4.154 11.272 1.00 61.55 N +ANISOU 110 N GLU A 62 10294 8437 4655 -3791 -1215 1071 N +ATOM 111 CA GLU A 62 29.603 5.452 10.680 1.00 64.68 C +ANISOU 111 CA GLU A 62 11141 8706 4727 -4265 -1320 1203 C +ATOM 112 C GLU A 62 30.444 6.312 11.621 1.00 67.80 C +ANISOU 112 C GLU A 62 11655 9105 5002 -4658 -1444 1296 C +ATOM 113 O GLU A 62 30.019 6.571 12.749 1.00 67.92 O +ANISOU 113 O GLU A 62 11844 8856 5108 -4494 -1587 1281 O +ATOM 114 CB GLU A 62 28.313 6.168 10.262 1.00 67.40 C +ANISOU 114 CB GLU A 62 12054 8558 4998 -4097 -1496 1245 C +ATOM 115 CG GLU A 62 27.455 5.359 9.296 1.00 73.64 C +ANISOU 115 CG GLU A 62 12740 9368 5875 -3763 -1409 1166 C +ATOM 116 CD GLU A 62 27.962 5.087 7.886 1.00 82.45 C +ANISOU 116 CD GLU A 62 13746 10795 6788 -4039 -1243 1173 C +ATOM 117 OE1 GLU A 62 28.906 5.776 7.427 1.00 85.64 O +ANISOU 117 OE1 GLU A 62 14259 11362 6920 -4555 -1213 1278 O ATOM 118 OE2 GLU A 62 27.386 4.191 7.228 1.00 84.10 O1- ANISOU 118 OE2 GLU A 62 13779 11088 7089 -3764 -1136 1066 O1- -ATOM 119 N LYS A 63 31.652 6.732 11.186 1.00 70.09 N -ANISOU 119 N LYS A 63 11835 9725 5071 -5202 -1377 1380 N -ATOM 120 CA LYS A 63 32.479 7.600 12.039 1.00 73.16 C -ANISOU 120 CA LYS A 63 12353 10136 5310 -5655 -1515 1476 C -ATOM 121 C LYS A 63 31.782 8.963 12.117 1.00 75.00 C -ANISOU 121 C LYS A 63 13376 9782 5338 -5817 -1747 1562 C -ATOM 122 O LYS A 63 31.097 9.351 11.164 1.00 75.64 O -ANISOU 122 O LYS A 63 13831 9596 5309 -5776 -1779 1607 O -ATOM 123 CB LYS A 63 33.908 7.784 11.479 1.00 77.00 C -ANISOU 123 CB LYS A 63 12537 11134 5587 -6253 -1387 1550 C -ATOM 124 CG LYS A 63 34.648 6.505 11.066 1.00 82.52 C -ANISOU 124 CG LYS A 63 12457 12424 6472 -6103 -1112 1449 C -ATOM 125 CD LYS A 63 36.006 6.870 10.400 1.00 87.09 C -ANISOU 125 CD LYS A 63 12772 13516 6804 -6745 -964 1514 C -ATOM 126 CE LYS A 63 36.670 5.729 9.652 1.00 91.18 C -ANISOU 126 CE LYS A 63 12588 14594 7462 -6609 -635 1382 C +ATOM 119 N LYS A 63 31.652 6.732 11.186 1.00 70.09 N +ANISOU 119 N LYS A 63 11835 9725 5071 -5202 -1377 1380 N +ATOM 120 CA LYS A 63 32.479 7.600 12.039 1.00 73.16 C +ANISOU 120 CA LYS A 63 12353 10136 5310 -5655 -1515 1476 C +ATOM 121 C LYS A 63 31.782 8.963 12.117 1.00 75.00 C +ANISOU 121 C LYS A 63 13376 9782 5338 -5817 -1747 1562 C +ATOM 122 O LYS A 63 31.097 9.351 11.164 1.00 75.64 O +ANISOU 122 O LYS A 63 13831 9596 5309 -5776 -1779 1607 O +ATOM 123 CB LYS A 63 33.908 7.784 11.479 1.00 77.00 C +ANISOU 123 CB LYS A 63 12537 11134 5587 -6253 -1387 1550 C +ATOM 124 CG LYS A 63 34.648 6.505 11.066 1.00 82.52 C +ANISOU 124 CG LYS A 63 12457 12424 6472 -6103 -1112 1449 C +ATOM 125 CD LYS A 63 36.006 6.870 10.400 1.00 87.09 C +ANISOU 125 CD LYS A 63 12772 13516 6804 -6745 -964 1514 C +ATOM 126 CE LYS A 63 36.670 5.729 9.652 1.00 91.18 C +ANISOU 126 CE LYS A 63 12588 14594 7462 -6609 -635 1382 C ATOM 127 NZ LYS A 63 35.804 5.176 8.563 1.00 93.50 N1+ ANISOU 127 NZ LYS A 63 13010 14744 7774 -6277 -472 1268 N1+ -ATOM 128 N ASP A 64 31.925 9.673 13.240 1.00 75.97 N -ANISOU 128 N ASP A 64 13768 9686 5409 -5980 -1919 1583 N -ATOM 129 CA ASP A 64 31.302 10.998 13.389 1.00 77.74 C -ANISOU 129 CA ASP A 64 14775 9304 5457 -6113 -2133 1639 C -ATOM 130 C ASP A 64 29.759 10.916 13.364 1.00 77.33 C -ANISOU 130 C ASP A 64 15015 8770 5596 -5481 -2194 1553 C -ATOM 131 O ASP A 64 29.097 11.795 12.796 1.00 77.52 O -ANISOU 131 O ASP A 64 15607 8342 5507 -5483 -2329 1622 O -ATOM 132 CB ASP A 64 31.790 12.017 12.315 1.00 81.45 C -ANISOU 132 CB ASP A 64 15669 9695 5584 -6702 -2185 1807 C -ATOM 133 CG ASP A 64 33.283 12.076 12.025 1.00 88.93 C -ANISOU 133 CG ASP A 64 16283 11190 6315 -7372 -2080 1897 C -ATOM 134 OD1 ASP A 64 34.080 11.837 12.954 1.00 90.84 O -ANISOU 134 OD1 ASP A 64 16161 11748 6605 -7536 -2076 1866 O +ATOM 128 N ASP A 64 31.925 9.673 13.240 1.00 75.97 N +ANISOU 128 N ASP A 64 13768 9686 5409 -5980 -1919 1583 N +ATOM 129 CA ASP A 64 31.302 10.998 13.389 1.00 77.74 C +ANISOU 129 CA ASP A 64 14775 9304 5457 -6113 -2133 1639 C +ATOM 130 C ASP A 64 29.759 10.916 13.364 1.00 77.33 C +ANISOU 130 C ASP A 64 15015 8770 5596 -5481 -2194 1553 C +ATOM 131 O ASP A 64 29.097 11.795 12.796 1.00 77.52 O +ANISOU 131 O ASP A 64 15607 8342 5507 -5483 -2329 1622 O +ATOM 132 CB ASP A 64 31.790 12.017 12.315 1.00 81.45 C +ANISOU 132 CB ASP A 64 15669 9695 5584 -6702 -2185 1807 C +ATOM 133 CG ASP A 64 33.283 12.076 12.025 1.00 88.93 C +ANISOU 133 CG ASP A 64 16283 11190 6315 -7372 -2080 1897 C +ATOM 134 OD1 ASP A 64 34.080 11.837 12.954 1.00 90.84 O +ANISOU 134 OD1 ASP A 64 16161 11748 6605 -7536 -2076 1866 O ATOM 135 OD2 ASP A 64 33.652 12.376 10.863 1.00 91.77 O1- ANISOU 135 OD2 ASP A 64 16740 11685 6441 -7751 -2009 2006 O1- -ATOM 136 N ALA A 65 29.192 9.845 13.930 1.00 76.19 N -ANISOU 136 N ALA A 65 14468 8738 5744 -4949 -2103 1417 N -ATOM 137 CA ALA A 65 27.740 9.718 14.040 1.00 75.32 C -ANISOU 137 CA ALA A 65 14554 8237 5827 -4368 -2149 1319 C -ATOM 138 C ALA A 65 27.282 10.530 15.281 1.00 74.72 C -ANISOU 138 C ALA A 65 14912 7729 5748 -4292 -2285 1241 C -ATOM 139 O ALA A 65 28.108 10.891 16.135 1.00 74.77 O -ANISOU 139 O ALA A 65 14956 7818 5632 -4650 -2324 1247 O -ATOM 140 CB ALA A 65 27.350 8.251 14.192 1.00 75.24 C -ANISOU 140 CB ALA A 65 13962 8524 6103 -3897 -1986 1203 C -ATOM 141 N GLU A 66 25.984 10.844 15.370 1.00 74.12 N -ANISOU 141 N GLU A 66 15162 7205 5795 -3845 -2356 1160 N -ATOM 142 CA GLU A 66 25.465 11.602 16.510 1.00 74.17 C -ANISOU 142 CA GLU A 66 15585 6789 5809 -3723 -2441 1039 C -ATOM 143 C GLU A 66 25.540 10.760 17.801 1.00 72.95 C -ANISOU 143 C GLU A 66 15044 6893 5780 -3567 -2329 900 C -ATOM 144 O GLU A 66 24.998 9.660 17.853 1.00 72.20 O -ANISOU 144 O GLU A 66 14511 7016 5904 -3172 -2210 832 O -ATOM 145 CB GLU A 66 24.026 12.070 16.233 1.00 77.60 C -ANISOU 145 CB GLU A 66 16372 6729 6385 -3221 -2521 971 C -ATOM 146 CG GLU A 66 23.534 13.114 17.217 1.00 84.30 C -ANISOU 146 CG GLU A 66 17766 7055 7208 -3128 -2605 837 C -ATOM 147 CD GLU A 66 22.252 12.727 17.928 1.00 92.61 C -ANISOU 147 CD GLU A 66 18705 7965 8517 -2509 -2518 622 C -ATOM 148 OE1 GLU A 66 21.444 11.981 17.329 1.00 95.19 O -ANISOU 148 OE1 GLU A 66 18698 8425 9047 -2101 -2471 620 O +ATOM 136 N ALA A 65 29.192 9.845 13.930 1.00 76.19 N +ANISOU 136 N ALA A 65 14468 8738 5744 -4949 -2103 1417 N +ATOM 137 CA ALA A 65 27.740 9.718 14.040 1.00 75.32 C +ANISOU 137 CA ALA A 65 14554 8237 5827 -4368 -2149 1319 C +ATOM 138 C ALA A 65 27.282 10.530 15.281 1.00 74.72 C +ANISOU 138 C ALA A 65 14912 7729 5748 -4292 -2285 1241 C +ATOM 139 O ALA A 65 28.108 10.891 16.135 1.00 74.77 O +ANISOU 139 O ALA A 65 14956 7818 5632 -4650 -2324 1247 O +ATOM 140 CB ALA A 65 27.350 8.251 14.192 1.00 75.24 C +ANISOU 140 CB ALA A 65 13962 8524 6103 -3897 -1986 1203 C +ATOM 141 N GLU A 66 25.984 10.844 15.370 1.00 74.12 N +ANISOU 141 N GLU A 66 15162 7205 5795 -3845 -2356 1160 N +ATOM 142 CA GLU A 66 25.465 11.602 16.510 1.00 74.17 C +ANISOU 142 CA GLU A 66 15585 6789 5809 -3723 -2441 1039 C +ATOM 143 C GLU A 66 25.540 10.760 17.801 1.00 72.95 C +ANISOU 143 C GLU A 66 15044 6893 5780 -3567 -2329 900 C +ATOM 144 O GLU A 66 24.998 9.660 17.853 1.00 72.20 O +ANISOU 144 O GLU A 66 14511 7016 5904 -3172 -2210 832 O +ATOM 145 CB GLU A 66 24.026 12.070 16.233 1.00 77.60 C +ANISOU 145 CB GLU A 66 16372 6729 6385 -3221 -2521 971 C +ATOM 146 CG GLU A 66 23.534 13.114 17.217 1.00 84.30 C +ANISOU 146 CG GLU A 66 17766 7055 7208 -3128 -2605 837 C +ATOM 147 CD GLU A 66 22.252 12.727 17.928 1.00 92.61 C +ANISOU 147 CD GLU A 66 18705 7965 8517 -2509 -2518 622 C +ATOM 148 OE1 GLU A 66 21.444 11.981 17.329 1.00 95.19 O +ANISOU 148 OE1 GLU A 66 18698 8425 9047 -2101 -2471 620 O ATOM 149 OE2 GLU A 66 22.059 13.166 19.086 1.00 94.60 O1- ANISOU 149 OE2 GLU A 66 19200 7994 8748 -2461 -2486 446 O1- -ATOM 150 N VAL A 67 26.265 11.259 18.820 1.00 72.17 N -ANISOU 150 N VAL A 67 15119 6787 5517 -3929 -2382 875 N -ATOM 151 CA VAL A 67 26.412 10.536 20.087 1.00 71.45 C -ANISOU 151 CA VAL A 67 14718 6941 5487 -3853 -2315 776 C -ATOM 152 C VAL A 67 25.382 11.046 21.097 1.00 70.25 C -ANISOU 152 C VAL A 67 14966 6365 5362 -3559 -2312 572 C -ATOM 153 O VAL A 67 25.339 12.242 21.364 1.00 70.33 O -ANISOU 153 O VAL A 67 15559 5959 5204 -3753 -2408 517 O -ATOM 154 CB VAL A 67 27.857 10.593 20.649 1.00 72.12 C -ANISOU 154 CB VAL A 67 14653 7377 5373 -4430 -2381 875 C -ATOM 155 CG1 VAL A 67 28.028 9.605 21.792 1.00 72.46 C -ANISOU 155 CG1 VAL A 67 14278 7749 5506 -4312 -2336 828 C -ATOM 156 CG2 VAL A 67 28.887 10.319 19.550 1.00 72.76 C -ANISOU 156 CG2 VAL A 67 14387 7852 5408 -4755 -2363 1055 C -ATOM 157 N THR A 68 24.519 10.145 21.614 1.00 68.94 N -ANISOU 157 N THR A 68 14504 6287 5400 -3093 -2186 448 N -ATOM 158 CA THR A 68 23.450 10.474 22.573 1.00 67.98 C -ANISOU 158 CA THR A 68 14668 5839 5322 -2768 -2123 222 C -ATOM 159 C THR A 68 23.098 9.235 23.444 1.00 66.87 C -ANISOU 159 C THR A 68 14073 6024 5308 -2520 -1983 144 C -ATOM 160 O THR A 68 23.687 8.177 23.261 1.00 66.73 O -ANISOU 160 O THR A 68 13564 6426 5363 -2579 -1963 276 O -ATOM 161 CB THR A 68 22.241 11.110 21.818 1.00 69.28 C -ANISOU 161 CB THR A 68 15134 5558 5630 -2346 -2133 145 C -ATOM 162 CG2 THR A 68 21.404 10.090 21.079 1.00 69.41 C -ANISOU 162 CG2 THR A 68 14692 5769 5911 -1895 -2047 164 C -ATOM 163 OG1 THR A 68 21.429 11.866 22.719 1.00 70.25 O -ANISOU 163 OG1 THR A 68 15673 5276 5741 -2130 -2089 -90 O -ATOM 164 N GLY A 69 22.183 9.378 24.401 1.00 66.00 N -ANISOU 164 N GLY A 69 14144 5719 5213 -2264 -1882 -71 N -ATOM 165 CA GLY A 69 21.781 8.275 25.264 1.00 65.91 C -ANISOU 165 CA GLY A 69 13771 5988 5282 -2072 -1747 -140 C -ATOM 166 C GLY A 69 22.668 8.079 26.476 1.00 65.47 C -ANISOU 166 C GLY A 69 13709 6163 5002 -2463 -1790 -111 C -ATOM 167 O GLY A 69 23.873 8.333 26.429 1.00 65.42 O -ANISOU 167 O GLY A 69 13721 6299 4837 -2902 -1938 41 O -ATOM 168 N ASN A 70 22.068 7.616 27.573 1.00 64.87 N -ANISOU 168 N ASN A 70 13596 6153 4897 -2327 -1666 -250 N -ATOM 169 CA ASN A 70 22.790 7.340 28.817 1.00 64.32 C -ANISOU 169 CA ASN A 70 13527 6320 4592 -2683 -1721 -213 C -ATOM 170 C ASN A 70 22.942 5.796 29.061 1.00 62.90 C -ANISOU 170 C ASN A 70 12793 6565 4540 -2589 -1704 -49 C -ATOM 171 O ASN A 70 22.560 5.007 28.192 1.00 62.66 O -ANISOU 171 O ASN A 70 12407 6624 4777 -2277 -1641 20 O -ATOM 172 CB ASN A 70 22.168 8.109 30.001 1.00 65.42 C -ANISOU 172 CB ASN A 70 14147 6200 4508 -2720 -1612 -490 C -ATOM 173 CG ASN A 70 20.790 7.667 30.412 1.00 68.66 C -ANISOU 173 CG ASN A 70 14487 6555 5046 -2277 -1367 -706 C -ATOM 174 ND2 ASN A 70 20.456 7.890 31.678 1.00 70.37 N -ANISOU 174 ND2 ASN A 70 14969 6739 5030 -2382 -1248 -909 N -ATOM 175 OD1 ASN A 70 20.010 7.146 29.619 1.00 69.02 O -ANISOU 175 OD1 ASN A 70 14247 6604 5375 -1871 -1275 -702 O -ATOM 176 N SER A 71 23.569 5.370 30.191 1.00 61.71 N -ANISOU 176 N SER A 71 12591 6664 4192 -2884 -1788 35 N -ATOM 177 CA SER A 71 23.838 3.954 30.489 1.00 61.77 C -ANISOU 177 CA SER A 71 12133 7031 4306 -2826 -1823 230 C -ATOM 178 C SER A 71 23.287 3.511 31.857 1.00 61.15 C -ANISOU 178 C SER A 71 12161 7021 4051 -2853 -1743 148 C -ATOM 179 O SER A 71 24.051 3.295 32.796 1.00 61.12 O -ANISOU 179 O SER A 71 12168 7228 3826 -3189 -1901 281 O -ATOM 180 CB SER A 71 25.338 3.655 30.420 1.00 63.42 C -ANISOU 180 CB SER A 71 12068 7554 4473 -3166 -2066 504 C -ATOM 181 OG SER A 71 26.125 4.618 29.745 1.00 66.12 O -ANISOU 181 OG SER A 71 12540 7835 4747 -3432 -2174 536 O -ATOM 182 N PRO A 72 21.967 3.347 31.992 1.00 60.77 N -ANISOU 182 N PRO A 72 12175 6830 4086 -2523 -1504 -58 N -ATOM 183 CA PRO A 72 21.416 2.964 33.302 1.00 60.70 C -ANISOU 183 CA PRO A 72 12289 6909 3867 -2595 -1392 -151 C -ATOM 184 C PRO A 72 21.609 1.487 33.650 1.00 60.38 C -ANISOU 184 C PRO A 72 11868 7172 3902 -2584 -1455 95 C -ATOM 185 O PRO A 72 21.584 0.627 32.768 1.00 60.46 O -ANISOU 185 O PRO A 72 11501 7252 4217 -2334 -1463 232 O -ATOM 186 CB PRO A 72 19.936 3.316 33.161 1.00 61.74 C -ANISOU 186 CB PRO A 72 12552 6807 4100 -2224 -1097 -463 C -ATOM 187 CG PRO A 72 19.647 3.042 31.677 1.00 62.17 C -ANISOU 187 CG PRO A 72 12296 6794 4530 -1866 -1091 -397 C -ATOM 188 CD PRO A 72 20.905 3.524 30.977 1.00 60.39 C -ANISOU 188 CD PRO A 72 12080 6561 4302 -2095 -1329 -213 C -ATOM 189 N ARG A 73 21.800 1.196 34.943 1.00 59.99 N -ANISOU 189 N ARG A 73 11954 7280 3557 -2872 -1509 150 N -ATOM 190 CA ARG A 73 21.916 -0.168 35.457 1.00 60.07 C -ANISOU 190 CA ARG A 73 11698 7535 3590 -2892 -1587 395 C -ATOM 191 C ARG A 73 20.608 -0.446 36.187 1.00 59.17 C -ANISOU 191 C ARG A 73 11730 7393 3360 -2798 -1303 190 C -ATOM 192 O ARG A 73 20.272 0.262 37.134 1.00 58.84 O -ANISOU 192 O ARG A 73 12062 7309 2987 -3004 -1187 -21 O -ATOM 193 CB ARG A 73 23.134 -0.324 36.384 1.00 62.49 C -ANISOU 193 CB ARG A 73 12045 8070 3626 -3319 -1899 655 C -ATOM 194 CG ARG A 73 24.440 -0.178 35.612 1.00 67.39 C -ANISOU 194 CG ARG A 73 12411 8791 4404 -3399 -2167 872 C -ATOM 195 CD ARG A 73 25.693 -0.478 36.427 1.00 72.20 C -ANISOU 195 CD ARG A 73 12942 9684 4809 -3780 -2517 1172 C -ATOM 196 NE ARG A 73 26.884 -0.156 35.635 1.00 76.42 N -ANISOU 196 NE ARG A 73 13220 10332 5486 -3872 -2725 1320 N -ATOM 197 CZ ARG A 73 28.136 -0.322 36.046 1.00 78.42 C -ANISOU 197 CZ ARG A 73 13282 10870 5644 -4170 -3057 1594 C +ATOM 150 N VAL A 67 26.265 11.259 18.820 1.00 72.17 N +ANISOU 150 N VAL A 67 15119 6787 5517 -3929 -2382 875 N +ATOM 151 CA VAL A 67 26.412 10.536 20.087 1.00 71.45 C +ANISOU 151 CA VAL A 67 14718 6941 5487 -3853 -2315 776 C +ATOM 152 C VAL A 67 25.382 11.046 21.097 1.00 70.25 C +ANISOU 152 C VAL A 67 14966 6365 5362 -3559 -2312 572 C +ATOM 153 O VAL A 67 25.339 12.242 21.364 1.00 70.33 O +ANISOU 153 O VAL A 67 15559 5959 5204 -3753 -2408 517 O +ATOM 154 CB VAL A 67 27.857 10.593 20.649 1.00 72.12 C +ANISOU 154 CB VAL A 67 14653 7377 5373 -4430 -2381 875 C +ATOM 155 CG1 VAL A 67 28.028 9.605 21.792 1.00 72.46 C +ANISOU 155 CG1 VAL A 67 14278 7749 5506 -4312 -2336 828 C +ATOM 156 CG2 VAL A 67 28.887 10.319 19.550 1.00 72.76 C +ANISOU 156 CG2 VAL A 67 14387 7852 5408 -4755 -2363 1055 C +ATOM 157 N THR A 68 24.519 10.145 21.614 1.00 68.94 N +ANISOU 157 N THR A 68 14504 6287 5400 -3093 -2186 448 N +ATOM 158 CA THR A 68 23.450 10.474 22.573 1.00 67.98 C +ANISOU 158 CA THR A 68 14668 5839 5322 -2768 -2123 222 C +ATOM 159 C THR A 68 23.098 9.235 23.444 1.00 66.87 C +ANISOU 159 C THR A 68 14073 6024 5308 -2520 -1983 144 C +ATOM 160 O THR A 68 23.687 8.177 23.261 1.00 66.73 O +ANISOU 160 O THR A 68 13564 6426 5363 -2579 -1963 276 O +ATOM 161 CB THR A 68 22.241 11.110 21.818 1.00 69.28 C +ANISOU 161 CB THR A 68 15134 5558 5630 -2346 -2133 145 C +ATOM 162 CG2 THR A 68 21.404 10.090 21.079 1.00 69.41 C +ANISOU 162 CG2 THR A 68 14692 5769 5911 -1895 -2047 164 C +ATOM 163 OG1 THR A 68 21.429 11.866 22.719 1.00 70.25 O +ANISOU 163 OG1 THR A 68 15673 5276 5741 -2130 -2089 -90 O +ATOM 164 N GLY A 69 22.183 9.378 24.401 1.00 66.00 N +ANISOU 164 N GLY A 69 14144 5719 5213 -2264 -1882 -71 N +ATOM 165 CA GLY A 69 21.781 8.275 25.264 1.00 65.91 C +ANISOU 165 CA GLY A 69 13771 5988 5282 -2072 -1747 -140 C +ATOM 166 C GLY A 69 22.668 8.079 26.476 1.00 65.47 C +ANISOU 166 C GLY A 69 13709 6163 5002 -2463 -1790 -111 C +ATOM 167 O GLY A 69 23.873 8.333 26.429 1.00 65.42 O +ANISOU 167 O GLY A 69 13721 6299 4837 -2902 -1938 41 O +ATOM 168 N ASN A 70 22.068 7.616 27.573 1.00 64.87 N +ANISOU 168 N ASN A 70 13596 6153 4897 -2327 -1666 -250 N +ATOM 169 CA ASN A 70 22.790 7.340 28.817 1.00 64.32 C +ANISOU 169 CA ASN A 70 13527 6320 4592 -2683 -1721 -213 C +ATOM 170 C ASN A 70 22.942 5.796 29.061 1.00 62.90 C +ANISOU 170 C ASN A 70 12793 6565 4540 -2589 -1704 -49 C +ATOM 171 O ASN A 70 22.560 5.007 28.192 1.00 62.66 O +ANISOU 171 O ASN A 70 12407 6624 4777 -2277 -1641 20 O +ATOM 172 CB ASN A 70 22.168 8.109 30.001 1.00 65.42 C +ANISOU 172 CB ASN A 70 14147 6200 4508 -2720 -1612 -490 C +ATOM 173 CG ASN A 70 20.790 7.667 30.412 1.00 68.66 C +ANISOU 173 CG ASN A 70 14487 6555 5046 -2277 -1367 -706 C +ATOM 174 ND2 ASN A 70 20.456 7.890 31.678 1.00 70.37 N +ANISOU 174 ND2 ASN A 70 14969 6739 5030 -2382 -1248 -909 N +ATOM 175 OD1 ASN A 70 20.010 7.146 29.619 1.00 69.02 O +ANISOU 175 OD1 ASN A 70 14247 6604 5375 -1871 -1275 -702 O +ATOM 176 N SER A 71 23.569 5.370 30.191 1.00 61.71 N +ANISOU 176 N SER A 71 12591 6664 4192 -2884 -1788 35 N +ATOM 177 CA SER A 71 23.838 3.954 30.489 1.00 61.77 C +ANISOU 177 CA SER A 71 12133 7031 4306 -2826 -1823 230 C +ATOM 178 C SER A 71 23.287 3.511 31.857 1.00 61.15 C +ANISOU 178 C SER A 71 12161 7021 4051 -2853 -1743 148 C +ATOM 179 O SER A 71 24.051 3.295 32.796 1.00 61.12 O +ANISOU 179 O SER A 71 12168 7228 3826 -3189 -1901 281 O +ATOM 180 CB SER A 71 25.338 3.655 30.420 1.00 63.42 C +ANISOU 180 CB SER A 71 12068 7554 4473 -3166 -2066 504 C +ATOM 181 OG SER A 71 26.125 4.618 29.745 1.00 66.12 O +ANISOU 181 OG SER A 71 12540 7835 4747 -3432 -2174 536 O +ATOM 182 N PRO A 72 21.967 3.347 31.992 1.00 60.77 N +ANISOU 182 N PRO A 72 12175 6830 4086 -2523 -1504 -58 N +ATOM 183 CA PRO A 72 21.416 2.964 33.302 1.00 60.70 C +ANISOU 183 CA PRO A 72 12289 6909 3867 -2595 -1392 -151 C +ATOM 184 C PRO A 72 21.609 1.487 33.650 1.00 60.38 C +ANISOU 184 C PRO A 72 11868 7172 3902 -2584 -1455 95 C +ATOM 185 O PRO A 72 21.584 0.627 32.768 1.00 60.46 O +ANISOU 185 O PRO A 72 11501 7252 4217 -2334 -1463 232 O +ATOM 186 CB PRO A 72 19.936 3.316 33.161 1.00 61.74 C +ANISOU 186 CB PRO A 72 12552 6807 4100 -2224 -1097 -463 C +ATOM 187 CG PRO A 72 19.647 3.042 31.677 1.00 62.17 C +ANISOU 187 CG PRO A 72 12296 6794 4530 -1866 -1091 -397 C +ATOM 188 CD PRO A 72 20.905 3.524 30.977 1.00 60.39 C +ANISOU 188 CD PRO A 72 12080 6561 4302 -2095 -1329 -213 C +ATOM 189 N ARG A 73 21.800 1.196 34.943 1.00 59.99 N +ANISOU 189 N ARG A 73 11954 7280 3557 -2872 -1509 150 N +ATOM 190 CA ARG A 73 21.916 -0.168 35.457 1.00 60.07 C +ANISOU 190 CA ARG A 73 11698 7535 3590 -2892 -1587 395 C +ATOM 191 C ARG A 73 20.608 -0.446 36.187 1.00 59.17 C +ANISOU 191 C ARG A 73 11730 7393 3360 -2798 -1303 190 C +ATOM 192 O ARG A 73 20.272 0.262 37.134 1.00 58.84 O +ANISOU 192 O ARG A 73 12062 7309 2987 -3004 -1187 -21 O +ATOM 193 CB ARG A 73 23.134 -0.324 36.384 1.00 62.49 C +ANISOU 193 CB ARG A 73 12045 8070 3626 -3319 -1899 655 C +ATOM 194 CG ARG A 73 24.440 -0.178 35.612 1.00 67.39 C +ANISOU 194 CG ARG A 73 12411 8791 4404 -3399 -2167 872 C +ATOM 195 CD ARG A 73 25.693 -0.478 36.427 1.00 72.20 C +ANISOU 195 CD ARG A 73 12942 9684 4809 -3780 -2517 1172 C +ATOM 196 NE ARG A 73 26.884 -0.156 35.635 1.00 76.42 N +ANISOU 196 NE ARG A 73 13220 10332 5486 -3872 -2725 1320 N +ATOM 197 CZ ARG A 73 28.136 -0.322 36.046 1.00 78.42 C +ANISOU 197 CZ ARG A 73 13282 10870 5644 -4170 -3057 1594 C ATOM 198 NH1 ARG A 73 28.388 -0.810 37.256 1.00 78.31 N1+ ANISOU 198 NH1 ARG A 73 13336 11038 5380 -4408 -3258 1776 N1+ -ATOM 199 NH2 ARG A 73 29.148 -0.004 35.249 1.00 77.65 N -ANISOU 199 NH2 ARG A 73 12911 10902 5691 -4247 -3197 1696 N -ATOM 200 N LEU A 74 19.821 -1.407 35.688 1.00 58.00 N -ANISOU 200 N LEU A 74 11296 7262 3481 -2489 -1161 214 N -ATOM 201 CA LEU A 74 18.494 -1.667 36.242 1.00 57.11 C -ANISOU 201 CA LEU A 74 11259 7152 3290 -2393 -858 3 C -ATOM 202 C LEU A 74 18.285 -3.123 36.584 1.00 56.28 C -ANISOU 202 C LEU A 74 10936 7217 3231 -2413 -876 232 C -ATOM 203 O LEU A 74 18.626 -3.985 35.778 1.00 56.84 O -ANISOU 203 O LEU A 74 10695 7298 3601 -2244 -1007 450 O -ATOM 204 CB LEU A 74 17.424 -1.272 35.198 1.00 57.12 C -ANISOU 204 CB LEU A 74 11138 6978 3586 -1979 -621 -255 C -ATOM 205 CG LEU A 74 17.520 0.124 34.596 1.00 58.18 C -ANISOU 205 CG LEU A 74 11479 6871 3757 -1874 -616 -457 C -ATOM 206 CD1 LEU A 74 16.640 0.257 33.360 1.00 58.27 C -ANISOU 206 CD1 LEU A 74 11285 6737 4117 -1445 -486 -592 C -ATOM 207 CD2 LEU A 74 17.189 1.177 35.632 1.00 58.59 C -ANISOU 207 CD2 LEU A 74 11966 6824 3472 -2042 -463 -747 C -ATOM 208 N ASP A 75 17.636 -3.402 37.714 1.00 55.05 N -ANISOU 208 N ASP A 75 10958 7172 2786 -2606 -715 159 N -ATOM 209 CA ASP A 75 17.301 -4.781 38.070 1.00 54.13 C -ANISOU 209 CA ASP A 75 10690 7186 2691 -2656 -712 374 C -ATOM 210 C ASP A 75 16.053 -5.129 37.271 1.00 51.60 C -ANISOU 210 C ASP A 75 10132 6811 2662 -2322 -428 185 C -ATOM 211 O ASP A 75 15.046 -4.436 37.411 1.00 52.11 O -ANISOU 211 O ASP A 75 10284 6862 2654 -2232 -128 -152 O -ATOM 212 CB ASP A 75 16.994 -4.905 39.568 1.00 57.81 C -ANISOU 212 CB ASP A 75 11461 7813 2691 -3041 -619 357 C -ATOM 213 CG ASP A 75 18.209 -4.995 40.476 1.00 65.81 C -ANISOU 213 CG ASP A 75 12672 8940 3394 -3430 -967 654 C -ATOM 214 OD1 ASP A 75 19.342 -5.120 39.947 1.00 66.87 O -ANISOU 214 OD1 ASP A 75 12635 9053 3718 -3383 -1298 916 O +ATOM 199 NH2 ARG A 73 29.148 -0.004 35.249 1.00 77.65 N +ANISOU 199 NH2 ARG A 73 12911 10902 5691 -4247 -3197 1696 N +ATOM 200 N LEU A 74 19.821 -1.407 35.688 1.00 58.00 N +ANISOU 200 N LEU A 74 11296 7262 3481 -2489 -1161 214 N +ATOM 201 CA LEU A 74 18.494 -1.667 36.242 1.00 57.11 C +ANISOU 201 CA LEU A 74 11259 7152 3290 -2393 -858 3 C +ATOM 202 C LEU A 74 18.285 -3.123 36.584 1.00 56.28 C +ANISOU 202 C LEU A 74 10936 7217 3231 -2413 -876 232 C +ATOM 203 O LEU A 74 18.626 -3.985 35.778 1.00 56.84 O +ANISOU 203 O LEU A 74 10695 7298 3601 -2244 -1007 450 O +ATOM 204 CB LEU A 74 17.424 -1.272 35.198 1.00 57.12 C +ANISOU 204 CB LEU A 74 11138 6978 3586 -1979 -621 -255 C +ATOM 205 CG LEU A 74 17.520 0.124 34.596 1.00 58.18 C +ANISOU 205 CG LEU A 74 11479 6871 3757 -1874 -616 -457 C +ATOM 206 CD1 LEU A 74 16.640 0.257 33.360 1.00 58.27 C +ANISOU 206 CD1 LEU A 74 11285 6737 4117 -1445 -486 -592 C +ATOM 207 CD2 LEU A 74 17.189 1.177 35.632 1.00 58.59 C +ANISOU 207 CD2 LEU A 74 11966 6824 3472 -2042 -463 -747 C +ATOM 208 N ASP A 75 17.636 -3.402 37.714 1.00 55.05 N +ANISOU 208 N ASP A 75 10958 7172 2786 -2606 -715 159 N +ATOM 209 CA ASP A 75 17.301 -4.781 38.070 1.00 54.13 C +ANISOU 209 CA ASP A 75 10690 7186 2691 -2656 -712 374 C +ATOM 210 C ASP A 75 16.053 -5.129 37.271 1.00 51.60 C +ANISOU 210 C ASP A 75 10132 6811 2662 -2322 -428 185 C +ATOM 211 O ASP A 75 15.046 -4.436 37.411 1.00 52.11 O +ANISOU 211 O ASP A 75 10284 6862 2654 -2232 -128 -152 O +ATOM 212 CB ASP A 75 16.994 -4.905 39.568 1.00 57.81 C +ANISOU 212 CB ASP A 75 11461 7813 2691 -3041 -619 357 C +ATOM 213 CG ASP A 75 18.209 -4.995 40.476 1.00 65.81 C +ANISOU 213 CG ASP A 75 12672 8940 3394 -3430 -967 654 C +ATOM 214 OD1 ASP A 75 19.342 -5.120 39.947 1.00 66.87 O +ANISOU 214 OD1 ASP A 75 12635 9053 3718 -3383 -1298 916 O ATOM 215 OD2 ASP A 75 18.028 -4.950 41.719 1.00 69.71 O1- ANISOU 215 OD2 ASP A 75 13477 9569 3442 -3794 -908 624 O1- -ATOM 216 N VAL A 76 16.120 -6.140 36.387 1.00 48.76 N -ANISOU 216 N VAL A 76 9467 6419 2642 -2122 -522 378 N -ATOM 217 CA VAL A 76 14.967 -6.506 35.564 1.00 47.12 C -ANISOU 217 CA VAL A 76 9021 6178 2704 -1842 -289 214 C -ATOM 218 C VAL A 76 14.621 -8.010 35.691 1.00 46.29 C -ANISOU 218 C VAL A 76 8777 6136 2675 -1913 -289 426 C -ATOM 219 O VAL A 76 15.412 -8.793 36.220 1.00 45.89 O -ANISOU 219 O VAL A 76 8792 6104 2539 -2106 -516 737 O -ATOM 220 CB VAL A 76 15.094 -6.055 34.060 1.00 46.86 C -ANISOU 220 CB VAL A 76 8777 5996 3033 -1492 -338 137 C -ATOM 221 CG1 VAL A 76 15.631 -4.639 33.920 1.00 46.67 C -ANISOU 221 CG1 VAL A 76 8937 5866 2929 -1471 -397 -4 C -ATOM 222 CG2 VAL A 76 15.935 -7.032 33.257 1.00 46.78 C -ANISOU 222 CG2 VAL A 76 8545 5944 3286 -1409 -570 423 C -ATOM 223 N ALA A 77 13.407 -8.389 35.250 1.00 45.48 N -ANISOU 223 N ALA A 77 8495 6065 2721 -1773 -46 262 N -ATOM 224 CA ALA A 77 12.928 -9.766 35.233 1.00 45.53 C -ANISOU 224 CA ALA A 77 8382 6100 2816 -1851 -18 424 C -ATOM 225 C ALA A 77 12.276 -10.038 33.875 1.00 45.26 C -ANISOU 225 C ALA A 77 8048 5999 3150 -1548 63 307 C -ATOM 226 O ALA A 77 11.659 -9.144 33.300 1.00 45.42 O -ANISOU 226 O ALA A 77 7959 6032 3265 -1330 209 39 O -ATOM 227 CB ALA A 77 11.932 -10.009 36.359 1.00 45.65 C -ANISOU 227 CB ALA A 77 8518 6303 2522 -2135 241 327 C -ATOM 228 N LEU A 78 12.432 -11.259 33.354 1.00 44.52 N -ANISOU 228 N LEU A 78 7840 5817 3259 -1533 -49 513 N -ATOM 229 CA LEU A 78 11.866 -11.606 32.059 1.00 43.88 C -ANISOU 229 CA LEU A 78 7504 5675 3494 -1298 6 411 C -ATOM 230 C LEU A 78 10.866 -12.750 32.237 1.00 44.58 C -ANISOU 230 C LEU A 78 7529 5824 3584 -1469 151 435 C -ATOM 231 O LEU A 78 11.228 -13.835 32.730 1.00 44.51 O -ANISOU 231 O LEU A 78 7650 5735 3526 -1670 41 690 O -ATOM 232 CB LEU A 78 12.989 -11.948 31.073 1.00 43.00 C -ANISOU 232 CB LEU A 78 7318 5380 3638 -1113 -239 580 C -ATOM 233 CG LEU A 78 12.557 -12.469 29.704 1.00 42.99 C -ANISOU 233 CG LEU A 78 7098 5300 3937 -913 -209 503 C -ATOM 234 CD1 LEU A 78 11.870 -11.397 28.911 1.00 43.02 C -ANISOU 234 CD1 LEU A 78 6963 5371 4010 -711 -92 234 C -ATOM 235 CD2 LEU A 78 13.728 -13.006 28.950 1.00 42.87 C -ANISOU 235 CD2 LEU A 78 7041 5117 4130 -780 -415 675 C -ATOM 236 N ASP A 79 9.585 -12.485 31.918 1.00 44.44 N -ANISOU 236 N ASP A 79 7320 5959 3606 -1415 392 178 N -ATOM 237 CA ASP A 79 8.551 -13.499 32.091 1.00 44.71 C -ANISOU 237 CA ASP A 79 7267 6100 3620 -1631 550 177 C -ATOM 238 C ASP A 79 8.485 -14.498 30.888 1.00 45.38 C -ANISOU 238 C ASP A 79 7210 6032 4001 -1543 447 253 C -ATOM 239 O ASP A 79 9.154 -14.299 29.863 1.00 46.31 O -ANISOU 239 O ASP A 79 7264 5992 4337 -1282 288 263 O -ATOM 240 CB ASP A 79 7.180 -12.845 32.413 1.00 45.88 C -ANISOU 240 CB ASP A 79 7233 6538 3661 -1652 869 -132 C -ATOM 241 CG ASP A 79 6.476 -12.106 31.273 1.00 48.91 C -ANISOU 241 CG ASP A 79 7306 6981 4294 -1311 931 -386 C -ATOM 242 OD1 ASP A 79 6.955 -12.180 30.128 1.00 48.61 O -ANISOU 242 OD1 ASP A 79 7203 6772 4497 -1099 740 -326 O +ATOM 216 N VAL A 76 16.120 -6.140 36.387 1.00 48.76 N +ANISOU 216 N VAL A 76 9467 6419 2642 -2122 -522 378 N +ATOM 217 CA VAL A 76 14.967 -6.506 35.564 1.00 47.12 C +ANISOU 217 CA VAL A 76 9021 6178 2704 -1842 -289 214 C +ATOM 218 C VAL A 76 14.621 -8.010 35.691 1.00 46.29 C +ANISOU 218 C VAL A 76 8777 6136 2675 -1913 -289 426 C +ATOM 219 O VAL A 76 15.412 -8.793 36.220 1.00 45.89 O +ANISOU 219 O VAL A 76 8792 6104 2539 -2106 -516 737 O +ATOM 220 CB VAL A 76 15.094 -6.055 34.060 1.00 46.86 C +ANISOU 220 CB VAL A 76 8777 5996 3033 -1492 -338 137 C +ATOM 221 CG1 VAL A 76 15.631 -4.639 33.920 1.00 46.67 C +ANISOU 221 CG1 VAL A 76 8937 5866 2929 -1471 -397 -4 C +ATOM 222 CG2 VAL A 76 15.935 -7.032 33.257 1.00 46.78 C +ANISOU 222 CG2 VAL A 76 8545 5944 3286 -1409 -570 423 C +ATOM 223 N ALA A 77 13.407 -8.389 35.250 1.00 45.48 N +ANISOU 223 N ALA A 77 8495 6065 2721 -1773 -46 262 N +ATOM 224 CA ALA A 77 12.928 -9.766 35.233 1.00 45.53 C +ANISOU 224 CA ALA A 77 8382 6100 2816 -1851 -18 424 C +ATOM 225 C ALA A 77 12.276 -10.038 33.875 1.00 45.26 C +ANISOU 225 C ALA A 77 8048 5999 3150 -1548 63 307 C +ATOM 226 O ALA A 77 11.659 -9.144 33.300 1.00 45.42 O +ANISOU 226 O ALA A 77 7959 6032 3265 -1330 209 39 O +ATOM 227 CB ALA A 77 11.932 -10.009 36.359 1.00 45.65 C +ANISOU 227 CB ALA A 77 8518 6303 2522 -2135 241 327 C +ATOM 228 N LEU A 78 12.432 -11.259 33.354 1.00 44.52 N +ANISOU 228 N LEU A 78 7840 5817 3259 -1533 -49 513 N +ATOM 229 CA LEU A 78 11.866 -11.606 32.059 1.00 43.88 C +ANISOU 229 CA LEU A 78 7504 5675 3494 -1298 6 411 C +ATOM 230 C LEU A 78 10.866 -12.750 32.237 1.00 44.58 C +ANISOU 230 C LEU A 78 7529 5824 3584 -1469 151 435 C +ATOM 231 O LEU A 78 11.228 -13.835 32.730 1.00 44.51 O +ANISOU 231 O LEU A 78 7650 5735 3526 -1670 41 690 O +ATOM 232 CB LEU A 78 12.989 -11.948 31.073 1.00 43.00 C +ANISOU 232 CB LEU A 78 7318 5380 3638 -1113 -239 580 C +ATOM 233 CG LEU A 78 12.557 -12.469 29.704 1.00 42.99 C +ANISOU 233 CG LEU A 78 7098 5300 3937 -913 -209 503 C +ATOM 234 CD1 LEU A 78 11.870 -11.397 28.911 1.00 43.02 C +ANISOU 234 CD1 LEU A 78 6963 5371 4010 -711 -92 234 C +ATOM 235 CD2 LEU A 78 13.728 -13.006 28.950 1.00 42.87 C +ANISOU 235 CD2 LEU A 78 7041 5117 4130 -780 -415 675 C +ATOM 236 N ASP A 79 9.585 -12.485 31.918 1.00 44.44 N +ANISOU 236 N ASP A 79 7320 5959 3606 -1415 392 178 N +ATOM 237 CA ASP A 79 8.551 -13.499 32.091 1.00 44.71 C +ANISOU 237 CA ASP A 79 7267 6100 3620 -1631 550 177 C +ATOM 238 C ASP A 79 8.485 -14.498 30.888 1.00 45.38 C +ANISOU 238 C ASP A 79 7210 6032 4001 -1543 447 253 C +ATOM 239 O ASP A 79 9.154 -14.299 29.863 1.00 46.31 O +ANISOU 239 O ASP A 79 7264 5992 4337 -1282 288 263 O +ATOM 240 CB ASP A 79 7.180 -12.845 32.413 1.00 45.88 C +ANISOU 240 CB ASP A 79 7233 6538 3661 -1652 869 -132 C +ATOM 241 CG ASP A 79 6.476 -12.106 31.273 1.00 48.91 C +ANISOU 241 CG ASP A 79 7306 6981 4294 -1311 931 -386 C +ATOM 242 OD1 ASP A 79 6.955 -12.180 30.128 1.00 48.61 O +ANISOU 242 OD1 ASP A 79 7203 6772 4497 -1099 740 -326 O ATOM 243 OD2 ASP A 79 5.431 -11.468 31.531 1.00 51.11 O1- ANISOU 243 OD2 ASP A 79 7405 7492 4524 -1257 1171 -644 O1- -ATOM 244 N GLU A 80 7.660 -15.549 31.017 1.00 44.93 N -ANISOU 244 N GLU A 80 7119 6027 3925 -1793 553 291 N -ATOM 245 CA GLU A 80 7.472 -16.550 29.983 1.00 44.72 C -ANISOU 245 CA GLU A 80 7004 5854 4133 -1779 483 334 C -ATOM 246 C GLU A 80 6.970 -15.954 28.654 1.00 43.84 C -ANISOU 246 C GLU A 80 6600 5813 4243 -1497 505 99 C -ATOM 247 O GLU A 80 7.279 -16.491 27.603 1.00 44.01 O -ANISOU 247 O GLU A 80 6594 5660 4470 -1390 382 131 O -ATOM 248 CB GLU A 80 6.534 -17.650 30.498 1.00 46.64 C -ANISOU 248 CB GLU A 80 7284 6177 4261 -2170 620 391 C -ATOM 249 CG GLU A 80 6.467 -18.865 29.592 1.00 53.14 C -ANISOU 249 CG GLU A 80 8122 6778 5290 -2232 526 469 C -ATOM 250 CD GLU A 80 5.761 -20.053 30.211 1.00 60.39 C -ANISOU 250 CD GLU A 80 9178 7699 6070 -2680 618 590 C -ATOM 251 OE1 GLU A 80 4.547 -20.223 29.951 1.00 60.85 O -ANISOU 251 OE1 GLU A 80 9014 7992 6114 -2867 797 421 O +ATOM 244 N GLU A 80 7.660 -15.549 31.017 1.00 44.93 N +ANISOU 244 N GLU A 80 7119 6027 3925 -1793 553 291 N +ATOM 245 CA GLU A 80 7.472 -16.550 29.983 1.00 44.72 C +ANISOU 245 CA GLU A 80 7004 5854 4133 -1779 483 334 C +ATOM 246 C GLU A 80 6.970 -15.954 28.654 1.00 43.84 C +ANISOU 246 C GLU A 80 6600 5813 4243 -1497 505 99 C +ATOM 247 O GLU A 80 7.279 -16.491 27.603 1.00 44.01 O +ANISOU 247 O GLU A 80 6594 5660 4470 -1390 382 131 O +ATOM 248 CB GLU A 80 6.534 -17.650 30.498 1.00 46.64 C +ANISOU 248 CB GLU A 80 7284 6177 4261 -2170 620 391 C +ATOM 249 CG GLU A 80 6.467 -18.865 29.592 1.00 53.14 C +ANISOU 249 CG GLU A 80 8122 6778 5290 -2232 526 469 C +ATOM 250 CD GLU A 80 5.761 -20.053 30.211 1.00 60.39 C +ANISOU 250 CD GLU A 80 9178 7699 6070 -2680 618 590 C +ATOM 251 OE1 GLU A 80 4.547 -20.223 29.951 1.00 60.85 O +ANISOU 251 OE1 GLU A 80 9014 7992 6114 -2867 797 421 O ATOM 252 OE2 GLU A 80 6.422 -20.809 30.959 1.00 63.40 O1- ANISOU 252 OE2 GLU A 80 9887 7850 6351 -2859 494 867 O1- -ATOM 253 N SER A 81 6.236 -14.838 28.696 1.00 43.19 N -ANISOU 253 N SER A 81 6321 5973 4117 -1365 652 -134 N -ATOM 254 CA SER A 81 5.744 -14.132 27.505 1.00 43.34 C -ANISOU 254 CA SER A 81 6075 6065 4328 -1078 637 -330 C -ATOM 255 C SER A 81 6.792 -13.248 26.794 1.00 42.72 C -ANISOU 255 C SER A 81 6074 5804 4356 -763 452 -315 C -ATOM 256 O SER A 81 6.447 -12.553 25.827 1.00 42.83 O -ANISOU 256 O SER A 81 5915 5859 4499 -528 414 -454 O -ATOM 257 CB SER A 81 4.561 -13.248 27.876 1.00 45.38 C -ANISOU 257 CB SER A 81 6090 6630 4522 -1014 854 -576 C -ATOM 258 OG SER A 81 3.379 -14.004 28.067 1.00 49.02 O -ANISOU 258 OG SER A 81 6344 7330 4954 -1269 1025 -642 O -ATOM 259 N GLY A 82 8.023 -13.222 27.282 1.00 42.09 N -ANISOU 259 N GLY A 82 6238 5549 4205 -776 331 -144 N -ATOM 260 CA GLY A 82 9.059 -12.381 26.679 1.00 42.74 C -ANISOU 260 CA GLY A 82 6385 5494 4361 -539 170 -125 C -ATOM 261 C GLY A 82 8.936 -10.905 27.027 1.00 43.67 C -ANISOU 261 C GLY A 82 6526 5688 4379 -392 222 -276 C -ATOM 262 O GLY A 82 9.451 -10.045 26.309 1.00 43.47 O -ANISOU 262 O GLY A 82 6517 5573 4426 -191 112 -311 O -ATOM 263 N ASP A 83 8.291 -10.592 28.168 1.00 44.33 N -ANISOU 263 N ASP A 83 6643 5924 4276 -510 402 -372 N -ATOM 264 CA ASP A 83 8.148 -9.205 28.604 1.00 45.01 C -ANISOU 264 CA ASP A 83 6797 6048 4259 -369 480 -551 C -ATOM 265 C ASP A 83 9.085 -8.897 29.758 1.00 45.02 C -ANISOU 265 C ASP A 83 7096 5992 4016 -542 445 -452 C -ATOM 266 O ASP A 83 9.098 -9.610 30.761 1.00 45.13 O -ANISOU 266 O ASP A 83 7214 6085 3848 -816 508 -348 O -ATOM 267 CB ASP A 83 6.704 -8.880 29.045 1.00 47.39 C -ANISOU 267 CB ASP A 83 6905 6583 4517 -339 746 -801 C -ATOM 268 CG ASP A 83 5.648 -9.035 27.976 1.00 52.68 C -ANISOU 268 CG ASP A 83 7235 7366 5414 -167 770 -916 C -ATOM 269 OD1 ASP A 83 5.981 -8.883 26.789 1.00 53.32 O -ANISOU 269 OD1 ASP A 83 7270 7316 5674 17 580 -869 O +ATOM 253 N SER A 81 6.236 -14.838 28.696 1.00 43.19 N +ANISOU 253 N SER A 81 6321 5973 4117 -1365 652 -134 N +ATOM 254 CA SER A 81 5.744 -14.132 27.505 1.00 43.34 C +ANISOU 254 CA SER A 81 6075 6065 4328 -1078 637 -330 C +ATOM 255 C SER A 81 6.792 -13.248 26.794 1.00 42.72 C +ANISOU 255 C SER A 81 6074 5804 4356 -763 452 -315 C +ATOM 256 O SER A 81 6.447 -12.553 25.827 1.00 42.83 O +ANISOU 256 O SER A 81 5915 5859 4499 -528 414 -454 O +ATOM 257 CB SER A 81 4.561 -13.248 27.876 1.00 45.38 C +ANISOU 257 CB SER A 81 6090 6630 4522 -1014 854 -576 C +ATOM 258 OG SER A 81 3.379 -14.004 28.067 1.00 49.02 O +ANISOU 258 OG SER A 81 6344 7330 4954 -1269 1025 -642 O +ATOM 259 N GLY A 82 8.023 -13.222 27.282 1.00 42.09 N +ANISOU 259 N GLY A 82 6238 5549 4205 -776 331 -144 N +ATOM 260 CA GLY A 82 9.059 -12.381 26.679 1.00 42.74 C +ANISOU 260 CA GLY A 82 6385 5494 4361 -539 170 -125 C +ATOM 261 C GLY A 82 8.936 -10.905 27.027 1.00 43.67 C +ANISOU 261 C GLY A 82 6526 5688 4379 -392 222 -276 C +ATOM 262 O GLY A 82 9.451 -10.045 26.309 1.00 43.47 O +ANISOU 262 O GLY A 82 6517 5573 4426 -191 112 -311 O +ATOM 263 N ASP A 83 8.291 -10.592 28.168 1.00 44.33 N +ANISOU 263 N ASP A 83 6643 5924 4276 -510 402 -372 N +ATOM 264 CA ASP A 83 8.148 -9.205 28.604 1.00 45.01 C +ANISOU 264 CA ASP A 83 6797 6048 4259 -369 480 -551 C +ATOM 265 C ASP A 83 9.085 -8.897 29.758 1.00 45.02 C +ANISOU 265 C ASP A 83 7096 5992 4016 -542 445 -452 C +ATOM 266 O ASP A 83 9.098 -9.610 30.761 1.00 45.13 O +ANISOU 266 O ASP A 83 7214 6085 3848 -816 508 -348 O +ATOM 267 CB ASP A 83 6.704 -8.880 29.045 1.00 47.39 C +ANISOU 267 CB ASP A 83 6905 6583 4517 -339 746 -801 C +ATOM 268 CG ASP A 83 5.648 -9.035 27.976 1.00 52.68 C +ANISOU 268 CG ASP A 83 7235 7366 5414 -167 770 -916 C +ATOM 269 OD1 ASP A 83 5.981 -8.883 26.789 1.00 53.32 O +ANISOU 269 OD1 ASP A 83 7270 7316 5674 17 580 -869 O ATOM 270 OD2 ASP A 83 4.490 -9.301 28.329 1.00 56.03 O1- ANISOU 270 OD2 ASP A 83 7431 8036 5821 -240 976 -1055 O1- -ATOM 271 N PHE A 84 9.826 -7.804 29.637 1.00 44.77 N -ANISOU 271 N PHE A 84 7219 5836 3956 -415 337 -482 N -ATOM 272 CA PHE A 84 10.701 -7.335 30.701 1.00 45.18 C -ANISOU 272 CA PHE A 84 7558 5852 3755 -596 286 -414 C -ATOM 273 C PHE A 84 9.911 -6.468 31.664 1.00 47.42 C -ANISOU 273 C PHE A 84 7949 6238 3832 -616 527 -673 C -ATOM 274 O PHE A 84 8.968 -5.777 31.271 1.00 47.90 O -ANISOU 274 O PHE A 84 7877 6323 4002 -374 674 -920 O -ATOM 275 CB PHE A 84 11.865 -6.511 30.141 1.00 43.69 C -ANISOU 275 CB PHE A 84 7499 5491 3610 -499 68 -343 C -ATOM 276 CG PHE A 84 12.928 -7.330 29.457 1.00 42.77 C -ANISOU 276 CG PHE A 84 7309 5301 3641 -523 -154 -85 C -ATOM 277 CD1 PHE A 84 13.818 -8.095 30.194 1.00 42.91 C -ANISOU 277 CD1 PHE A 84 7415 5337 3554 -740 -283 155 C -ATOM 278 CD2 PHE A 84 13.061 -7.310 28.078 1.00 42.41 C -ANISOU 278 CD2 PHE A 84 7109 5175 3832 -320 -238 -86 C -ATOM 279 CE1 PHE A 84 14.814 -8.832 29.557 1.00 43.34 C -ANISOU 279 CE1 PHE A 84 7368 5320 3779 -706 -474 370 C -ATOM 280 CE2 PHE A 84 14.060 -8.047 27.445 1.00 42.49 C -ANISOU 280 CE2 PHE A 84 7040 5129 3973 -328 -401 111 C -ATOM 281 CZ PHE A 84 14.925 -8.804 28.184 1.00 42.16 C -ANISOU 281 CZ PHE A 84 7054 5098 3867 -497 -509 328 C -ATOM 282 N SER A 85 10.301 -6.498 32.933 1.00 48.49 N -ANISOU 282 N SER A 85 8326 6435 3661 -902 563 -623 N -ATOM 283 CA SER A 85 9.689 -5.668 33.955 1.00 50.09 C -ANISOU 283 CA SER A 85 8688 6733 3613 -964 812 -890 C -ATOM 284 C SER A 85 10.736 -5.247 34.974 1.00 52.16 C -ANISOU 284 C SER A 85 9320 6950 3550 -1243 698 -797 C -ATOM 285 O SER A 85 11.712 -5.972 35.195 1.00 51.47 O -ANISOU 285 O SER A 85 9310 6852 3393 -1460 463 -488 O -ATOM 286 CB SER A 85 8.527 -6.388 34.635 1.00 50.47 C -ANISOU 286 CB SER A 85 8593 7035 3550 -1119 1102 -993 C -ATOM 287 OG SER A 85 8.943 -7.574 35.292 1.00 51.36 O -ANISOU 287 OG SER A 85 8800 7225 3490 -1478 1018 -711 O -ATOM 288 N LEU A 86 10.557 -4.060 35.576 1.00 54.54 N -ANISOU 288 N LEU A 86 9853 7215 3656 -1228 848 -1068 N -ATOM 289 CA LEU A 86 11.514 -3.584 36.574 1.00 57.30 C -ANISOU 289 CA LEU A 86 10583 7533 3656 -1537 737 -1008 C -ATOM 290 C LEU A 86 11.299 -4.268 37.903 1.00 60.23 C -ANISOU 290 C LEU A 86 11094 8131 3661 -1926 870 -957 C -ATOM 291 O LEU A 86 10.182 -4.283 38.425 1.00 60.21 O -ANISOU 291 O LEU A 86 11040 8292 3545 -1941 1210 -1206 O -ATOM 292 CB LEU A 86 11.469 -2.053 36.748 1.00 57.54 C -ANISOU 292 CB LEU A 86 10883 7394 3583 -1420 838 -1325 C -ATOM 293 CG LEU A 86 12.059 -1.234 35.596 1.00 59.64 C -ANISOU 293 CG LEU A 86 11155 7393 4111 -1158 620 -1302 C -ATOM 294 CD1 LEU A 86 11.981 0.245 35.887 1.00 60.68 C -ANISOU 294 CD1 LEU A 86 11625 7313 4119 -1075 721 -1612 C -ATOM 295 CD2 LEU A 86 13.510 -1.599 35.341 1.00 60.56 C -ANISOU 295 CD2 LEU A 86 11317 7476 4219 -1369 254 -942 C -ATOM 296 N VAL A 87 12.365 -4.856 38.447 1.00 62.85 N -ANISOU 296 N VAL A 87 11587 8492 3802 -2247 596 -623 N -ATOM 297 CA VAL A 87 12.322 -5.479 39.770 1.00 65.75 C -ANISOU 297 CA VAL A 87 12160 9058 3764 -2674 654 -513 C -ATOM 298 C VAL A 87 12.512 -4.345 40.753 1.00 68.78 C -ANISOU 298 C VAL A 87 12930 9456 3746 -2886 757 -751 C -ATOM 299 O VAL A 87 13.487 -3.595 40.645 1.00 69.05 O -ANISOU 299 O VAL A 87 13143 9348 3744 -2910 523 -708 O -ATOM 300 CB VAL A 87 13.438 -6.531 39.933 1.00 66.34 C -ANISOU 300 CB VAL A 87 12260 9133 3813 -2901 265 -33 C -ATOM 301 CG1 VAL A 87 13.573 -6.968 41.387 1.00 66.84 C -ANISOU 301 CG1 VAL A 87 12629 9379 3387 -3386 253 114 C -ATOM 302 CG2 VAL A 87 13.194 -7.721 39.018 1.00 66.63 C -ANISOU 302 CG2 VAL A 87 11965 9123 4227 -2706 198 171 C -ATOM 303 N GLU A 88 11.555 -4.157 41.657 1.00 70.88 N -ANISOU 303 N GLU A 88 13320 9895 3718 -3037 1129 -1038 N -ATOM 304 CA GLU A 88 11.645 -3.078 42.635 1.00 73.32 C -ANISOU 304 CA GLU A 88 14032 10212 3616 -3248 1281 -1325 C -ATOM 305 C GLU A 88 11.370 -3.604 44.043 1.00 74.83 C -ANISOU 305 C GLU A 88 14466 10682 3285 -3744 1448 -1303 C -ATOM 306 O GLU A 88 12.244 -4.209 44.668 1.00 75.65 O -ANISOU 306 O GLU A 88 14766 10858 3119 -4132 1143 -939 O -ATOM 307 CB GLU A 88 10.684 -1.930 42.271 1.00 76.62 C -ANISOU 307 CB GLU A 88 14406 10516 4190 -2859 1644 -1832 C -ATOM 308 CG GLU A 88 10.905 -1.316 40.894 1.00 82.49 C -ANISOU 308 CG GLU A 88 14968 10968 5408 -2393 1473 -1850 C -ATOM 309 CD GLU A 88 11.661 0.000 40.890 1.00 88.92 C -ANISOU 309 CD GLU A 88 16147 11511 6126 -2382 1343 -1994 C -ATOM 310 OE1 GLU A 88 12.480 0.224 41.811 1.00 90.93 O -ANISOU 310 OE1 GLU A 88 16776 11797 5977 -2801 1213 -1921 O +ATOM 271 N PHE A 84 9.826 -7.804 29.637 1.00 44.77 N +ANISOU 271 N PHE A 84 7219 5836 3956 -415 337 -482 N +ATOM 272 CA PHE A 84 10.701 -7.335 30.701 1.00 45.18 C +ANISOU 272 CA PHE A 84 7558 5852 3755 -596 286 -414 C +ATOM 273 C PHE A 84 9.911 -6.468 31.664 1.00 47.42 C +ANISOU 273 C PHE A 84 7949 6238 3832 -616 527 -673 C +ATOM 274 O PHE A 84 8.968 -5.777 31.271 1.00 47.90 O +ANISOU 274 O PHE A 84 7877 6323 4002 -374 674 -920 O +ATOM 275 CB PHE A 84 11.865 -6.511 30.141 1.00 43.69 C +ANISOU 275 CB PHE A 84 7499 5491 3610 -499 68 -343 C +ATOM 276 CG PHE A 84 12.928 -7.330 29.457 1.00 42.77 C +ANISOU 276 CG PHE A 84 7309 5301 3641 -523 -154 -85 C +ATOM 277 CD1 PHE A 84 13.818 -8.095 30.194 1.00 42.91 C +ANISOU 277 CD1 PHE A 84 7415 5337 3554 -740 -283 155 C +ATOM 278 CD2 PHE A 84 13.061 -7.310 28.078 1.00 42.41 C +ANISOU 278 CD2 PHE A 84 7109 5175 3832 -320 -238 -86 C +ATOM 279 CE1 PHE A 84 14.814 -8.832 29.557 1.00 43.34 C +ANISOU 279 CE1 PHE A 84 7368 5320 3779 -706 -474 370 C +ATOM 280 CE2 PHE A 84 14.060 -8.047 27.445 1.00 42.49 C +ANISOU 280 CE2 PHE A 84 7040 5129 3973 -328 -401 111 C +ATOM 281 CZ PHE A 84 14.925 -8.804 28.184 1.00 42.16 C +ANISOU 281 CZ PHE A 84 7054 5098 3867 -497 -509 328 C +ATOM 282 N SER A 85 10.301 -6.498 32.933 1.00 48.49 N +ANISOU 282 N SER A 85 8326 6435 3661 -902 563 -623 N +ATOM 283 CA SER A 85 9.689 -5.668 33.955 1.00 50.09 C +ANISOU 283 CA SER A 85 8688 6733 3613 -964 812 -890 C +ATOM 284 C SER A 85 10.736 -5.247 34.974 1.00 52.16 C +ANISOU 284 C SER A 85 9320 6950 3550 -1243 698 -797 C +ATOM 285 O SER A 85 11.712 -5.972 35.195 1.00 51.47 O +ANISOU 285 O SER A 85 9310 6852 3393 -1460 463 -488 O +ATOM 286 CB SER A 85 8.527 -6.388 34.635 1.00 50.47 C +ANISOU 286 CB SER A 85 8593 7035 3550 -1119 1102 -993 C +ATOM 287 OG SER A 85 8.943 -7.574 35.292 1.00 51.36 O +ANISOU 287 OG SER A 85 8800 7225 3490 -1478 1018 -711 O +ATOM 288 N LEU A 86 10.557 -4.060 35.576 1.00 54.54 N +ANISOU 288 N LEU A 86 9853 7215 3656 -1228 848 -1068 N +ATOM 289 CA LEU A 86 11.514 -3.584 36.574 1.00 57.30 C +ANISOU 289 CA LEU A 86 10583 7533 3656 -1537 737 -1008 C +ATOM 290 C LEU A 86 11.299 -4.268 37.903 1.00 60.23 C +ANISOU 290 C LEU A 86 11094 8131 3661 -1926 870 -957 C +ATOM 291 O LEU A 86 10.182 -4.283 38.425 1.00 60.21 O +ANISOU 291 O LEU A 86 11040 8292 3545 -1941 1210 -1206 O +ATOM 292 CB LEU A 86 11.469 -2.053 36.748 1.00 57.54 C +ANISOU 292 CB LEU A 86 10883 7394 3583 -1420 838 -1325 C +ATOM 293 CG LEU A 86 12.059 -1.234 35.596 1.00 59.64 C +ANISOU 293 CG LEU A 86 11155 7393 4111 -1158 620 -1302 C +ATOM 294 CD1 LEU A 86 11.981 0.245 35.887 1.00 60.68 C +ANISOU 294 CD1 LEU A 86 11625 7313 4119 -1075 721 -1612 C +ATOM 295 CD2 LEU A 86 13.510 -1.599 35.341 1.00 60.56 C +ANISOU 295 CD2 LEU A 86 11317 7476 4219 -1369 254 -942 C +ATOM 296 N VAL A 87 12.365 -4.856 38.447 1.00 62.85 N +ANISOU 296 N VAL A 87 11587 8492 3802 -2247 596 -623 N +ATOM 297 CA VAL A 87 12.322 -5.479 39.770 1.00 65.75 C +ANISOU 297 CA VAL A 87 12160 9058 3764 -2674 654 -513 C +ATOM 298 C VAL A 87 12.512 -4.345 40.753 1.00 68.78 C +ANISOU 298 C VAL A 87 12930 9456 3746 -2886 757 -751 C +ATOM 299 O VAL A 87 13.487 -3.595 40.645 1.00 69.05 O +ANISOU 299 O VAL A 87 13143 9348 3744 -2910 523 -708 O +ATOM 300 CB VAL A 87 13.438 -6.531 39.933 1.00 66.34 C +ANISOU 300 CB VAL A 87 12260 9133 3813 -2901 265 -33 C +ATOM 301 CG1 VAL A 87 13.573 -6.968 41.387 1.00 66.84 C +ANISOU 301 CG1 VAL A 87 12629 9379 3387 -3386 253 114 C +ATOM 302 CG2 VAL A 87 13.194 -7.721 39.018 1.00 66.63 C +ANISOU 302 CG2 VAL A 87 11965 9123 4227 -2706 198 171 C +ATOM 303 N GLU A 88 11.555 -4.157 41.657 1.00 70.88 N +ANISOU 303 N GLU A 88 13320 9895 3718 -3037 1129 -1038 N +ATOM 304 CA GLU A 88 11.645 -3.078 42.635 1.00 73.32 C +ANISOU 304 CA GLU A 88 14032 10212 3616 -3248 1281 -1325 C +ATOM 305 C GLU A 88 11.370 -3.604 44.043 1.00 74.83 C +ANISOU 305 C GLU A 88 14466 10682 3285 -3744 1448 -1303 C +ATOM 306 O GLU A 88 12.244 -4.209 44.668 1.00 75.65 O +ANISOU 306 O GLU A 88 14766 10858 3119 -4132 1143 -939 O +ATOM 307 CB GLU A 88 10.684 -1.930 42.271 1.00 76.62 C +ANISOU 307 CB GLU A 88 14406 10516 4190 -2859 1644 -1832 C +ATOM 308 CG GLU A 88 10.905 -1.316 40.894 1.00 82.49 C +ANISOU 308 CG GLU A 88 14968 10968 5408 -2393 1473 -1850 C +ATOM 309 CD GLU A 88 11.661 0.000 40.890 1.00 88.92 C +ANISOU 309 CD GLU A 88 16147 11511 6126 -2382 1343 -1994 C +ATOM 310 OE1 GLU A 88 12.480 0.224 41.811 1.00 90.93 O +ANISOU 310 OE1 GLU A 88 16776 11797 5977 -2801 1213 -1921 O ATOM 311 OE2 GLU A 88 11.430 0.812 39.965 1.00 90.58 O1- ANISOU 311 OE2 GLU A 88 16289 11472 6654 -1981 1356 -2169 O1- -TER -ATOM 312 N GLY B 16 12.747 -13.071 -4.036 1.00 64.58 N -ANISOU 312 N GLY B 16 10028 8543 5968 -943 -999 -1012 N -ATOM 313 CA GLY B 16 12.984 -11.638 -4.145 1.00 64.92 C -ANISOU 313 CA GLY B 16 10096 8645 5925 -995 -1087 -912 C -ATOM 314 C GLY B 16 14.387 -11.212 -3.762 1.00 65.09 C -ANISOU 314 C GLY B 16 10066 8746 5920 -960 -945 -916 C -ATOM 315 O GLY B 16 15.357 -11.929 -4.041 1.00 66.01 O -ANISOU 315 O GLY B 16 10172 8912 5997 -958 -765 -1018 O -ATOM 316 N GLU B 17 14.514 -10.036 -3.120 1.00 63.78 N -ANISOU 316 N GLU B 17 9869 8591 5773 -932 -1027 -802 N -ATOM 317 CA GLU B 17 15.831 -9.528 -2.740 1.00 62.78 C -ANISOU 317 CA GLU B 17 9699 8550 5605 -932 -919 -779 C -ATOM 318 C GLU B 17 16.434 -10.204 -1.520 1.00 61.14 C -ANISOU 318 C GLU B 17 9325 8340 5567 -776 -785 -795 C -ATOM 319 O GLU B 17 15.852 -10.185 -0.435 1.00 61.69 O -ANISOU 319 O GLU B 17 9320 8334 5785 -662 -841 -742 O -ATOM 320 CB GLU B 17 15.836 -8.002 -2.553 1.00 64.94 C -ANISOU 320 CB GLU B 17 10041 8824 5808 -991 -1063 -651 C -ATOM 321 CG GLU B 17 17.243 -7.432 -2.516 1.00 69.11 C -ANISOU 321 CG GLU B 17 10562 9472 6225 -1072 -970 -620 C -ATOM 322 CD GLU B 17 17.322 -5.936 -2.288 1.00 76.94 C -ANISOU 322 CD GLU B 17 11656 10446 7133 -1149 -1119 -491 C -ATOM 323 OE1 GLU B 17 16.332 -5.365 -1.775 1.00 78.13 O -ANISOU 323 OE1 GLU B 17 11846 10471 7370 -1069 -1270 -429 O +TER +ATOM 312 N GLY B 16 12.747 -13.071 -4.036 1.00 64.58 N +ANISOU 312 N GLY B 16 10028 8543 5968 -943 -999 -1012 N +ATOM 313 CA GLY B 16 12.984 -11.638 -4.145 1.00 64.92 C +ANISOU 313 CA GLY B 16 10096 8645 5925 -995 -1087 -912 C +ATOM 314 C GLY B 16 14.387 -11.212 -3.762 1.00 65.09 C +ANISOU 314 C GLY B 16 10066 8746 5920 -960 -945 -916 C +ATOM 315 O GLY B 16 15.357 -11.929 -4.041 1.00 66.01 O +ANISOU 315 O GLY B 16 10172 8912 5997 -958 -765 -1018 O +ATOM 316 N GLU B 17 14.514 -10.036 -3.120 1.00 63.78 N +ANISOU 316 N GLU B 17 9869 8591 5773 -932 -1027 -802 N +ATOM 317 CA GLU B 17 15.831 -9.528 -2.740 1.00 62.78 C +ANISOU 317 CA GLU B 17 9699 8550 5605 -932 -919 -779 C +ATOM 318 C GLU B 17 16.434 -10.204 -1.520 1.00 61.14 C +ANISOU 318 C GLU B 17 9325 8340 5567 -776 -785 -795 C +ATOM 319 O GLU B 17 15.852 -10.185 -0.435 1.00 61.69 O +ANISOU 319 O GLU B 17 9320 8334 5785 -662 -841 -742 O +ATOM 320 CB GLU B 17 15.836 -8.002 -2.553 1.00 64.94 C +ANISOU 320 CB GLU B 17 10041 8824 5808 -991 -1063 -651 C +ATOM 321 CG GLU B 17 17.243 -7.432 -2.516 1.00 69.11 C +ANISOU 321 CG GLU B 17 10562 9472 6225 -1072 -970 -620 C +ATOM 322 CD GLU B 17 17.322 -5.936 -2.288 1.00 76.94 C +ANISOU 322 CD GLU B 17 11656 10446 7133 -1149 -1119 -491 C +ATOM 323 OE1 GLU B 17 16.332 -5.365 -1.775 1.00 78.13 O +ANISOU 323 OE1 GLU B 17 11846 10471 7370 -1069 -1270 -429 O ATOM 324 OE2 GLU B 17 18.361 -5.329 -2.640 1.00 79.32 O1- ANISOU 324 OE2 GLU B 17 12003 10859 7279 -1292 -1086 -453 O1- -ATOM 325 N ATHR B 18 17.616 -10.793 -1.688 0.50 60.17 N -ANISOU 325 N ATHR B 18 9140 8305 5417 -771 -607 -862 N -ATOM 326 N BTHR B 18 17.613 -10.794 -1.704 0.50 60.03 N -ANISOU 326 N BTHR B 18 9124 8287 5397 -772 -607 -863 N -ATOM 327 CA ATHR B 18 18.305 -11.440 -0.566 0.50 59.67 C -ANISOU 327 CA ATHR B 18 8913 8244 5517 -627 -493 -861 C -ATOM 328 CA BTHR B 18 18.353 -11.465 -0.637 0.50 59.38 C -ANISOU 328 CA BTHR B 18 8878 8213 5472 -631 -484 -866 C -ATOM 329 C ATHR B 18 19.678 -10.771 -0.297 0.50 58.19 C -ANISOU 329 C ATHR B 18 8648 8194 5268 -668 -416 -794 C -ATOM 330 C BTHR B 18 19.680 -10.768 -0.306 0.50 58.06 C -ANISOU 330 C BTHR B 18 8633 8179 5249 -669 -416 -793 C -ATOM 331 O ATHR B 18 20.546 -11.377 0.333 0.50 58.48 O -ANISOU 331 O ATHR B 18 8539 8274 5408 -575 -296 -797 O -ATOM 332 O BTHR B 18 20.533 -11.373 0.344 0.50 58.33 O -ANISOU 332 O BTHR B 18 8520 8254 5390 -574 -298 -796 O -ATOM 333 CB ATHR B 18 18.375 -12.985 -0.731 0.50 61.50 C -ANISOU 333 CB ATHR B 18 9100 8424 5842 -530 -359 -989 C -ATOM 334 CB BTHR B 18 18.615 -12.926 -1.024 0.50 60.83 C -ANISOU 334 CB BTHR B 18 9028 8373 5713 -557 -331 -1004 C -ATOM 335 CG2ATHR B 18 18.385 -13.715 0.611 0.50 61.85 C -ANISOU 335 CG2ATHR B 18 9007 8392 6101 -372 -335 -959 C -ATOM 336 CG2BTHR B 18 17.349 -13.770 -1.002 0.50 61.43 C -ANISOU 336 CG2BTHR B 18 9159 8305 5877 -513 -405 -1054 C -ATOM 337 OG1ATHR B 18 17.270 -13.468 -1.507 0.50 62.97 O -ANISOU 337 OG1ATHR B 18 9413 8524 5990 -579 -429 -1060 O -ATOM 338 OG1BTHR B 18 19.227 -12.968 -2.319 0.50 61.59 O -ANISOU 338 OG1BTHR B 18 9204 8568 5631 -665 -228 -1095 O -ATOM 339 N THR B 19 19.866 -9.518 -0.748 1.00 56.59 N -ANISOU 339 N THR B 19 8544 8059 4898 -818 -502 -719 N -ATOM 340 CA THR B 19 21.095 -8.780 -0.511 1.00 54.01 C -ANISOU 340 CA THR B 19 8161 7872 4489 -899 -458 -635 C -ATOM 341 C THR B 19 21.186 -8.471 0.986 1.00 50.44 C -ANISOU 341 C THR B 19 7623 7369 4174 -813 -510 -528 C -ATOM 342 O THR B 19 20.195 -8.084 1.598 1.00 49.67 O -ANISOU 342 O THR B 19 7592 7140 4142 -765 -639 -488 O -ATOM 343 CB THR B 19 21.093 -7.454 -1.323 1.00 55.61 C -ANISOU 343 CB THR B 19 8533 8127 4470 -1103 -577 -567 C -ATOM 344 CG2 THR B 19 22.423 -6.723 -1.243 1.00 55.69 C -ANISOU 344 CG2 THR B 19 8495 8308 4357 -1234 -528 -479 C -ATOM 345 OG1 THR B 19 20.748 -7.694 -2.698 1.00 57.32 O -ANISOU 345 OG1 THR B 19 8864 8366 4550 -1204 -566 -658 O -ATOM 346 N ASP B 20 22.373 -8.633 1.570 1.00 48.32 N -ANISOU 346 N ASP B 20 7204 7212 3942 -800 -410 -479 N -ATOM 347 CA ASP B 20 22.641 -8.299 2.962 1.00 47.10 C -ANISOU 347 CA ASP B 20 6979 7032 3885 -761 -459 -364 C -ATOM 348 C ASP B 20 22.287 -6.839 3.246 1.00 45.70 C -ANISOU 348 C ASP B 20 6970 6805 3591 -880 -624 -260 C -ATOM 349 O ASP B 20 22.451 -5.993 2.361 1.00 46.30 O -ANISOU 349 O ASP B 20 7169 6938 3486 -1031 -676 -238 O -ATOM 350 CB ASP B 20 24.130 -8.490 3.258 1.00 49.00 C -ANISOU 350 CB ASP B 20 7041 7446 4131 -787 -345 -303 C -ATOM 351 CG ASP B 20 24.533 -9.904 3.576 1.00 54.59 C -ANISOU 351 CG ASP B 20 7557 8160 5024 -615 -206 -365 C -ATOM 352 OD1 ASP B 20 23.798 -10.827 3.190 1.00 54.87 O -ANISOU 352 OD1 ASP B 20 7621 8087 5141 -503 -168 -488 O +ATOM 325 N ATHR B 18 17.616 -10.793 -1.688 0.50 60.17 N +ANISOU 325 N ATHR B 18 9140 8305 5417 -771 -607 -862 N +ATOM 326 N BTHR B 18 17.613 -10.794 -1.704 0.50 60.03 N +ANISOU 326 N BTHR B 18 9124 8287 5397 -772 -607 -863 N +ATOM 327 CA ATHR B 18 18.305 -11.440 -0.566 0.50 59.67 C +ANISOU 327 CA ATHR B 18 8913 8244 5517 -627 -493 -861 C +ATOM 328 CA BTHR B 18 18.353 -11.465 -0.637 0.50 59.38 C +ANISOU 328 CA BTHR B 18 8878 8213 5472 -631 -484 -866 C +ATOM 329 C ATHR B 18 19.678 -10.771 -0.297 0.50 58.19 C +ANISOU 329 C ATHR B 18 8648 8194 5268 -668 -416 -794 C +ATOM 330 C BTHR B 18 19.680 -10.768 -0.306 0.50 58.06 C +ANISOU 330 C BTHR B 18 8633 8179 5249 -669 -416 -793 C +ATOM 331 O ATHR B 18 20.546 -11.377 0.333 0.50 58.48 O +ANISOU 331 O ATHR B 18 8539 8274 5408 -575 -296 -797 O +ATOM 332 O BTHR B 18 20.533 -11.373 0.344 0.50 58.33 O +ANISOU 332 O BTHR B 18 8520 8254 5390 -574 -298 -796 O +ATOM 333 CB ATHR B 18 18.375 -12.985 -0.731 0.50 61.50 C +ANISOU 333 CB ATHR B 18 9100 8424 5842 -530 -359 -989 C +ATOM 334 CB BTHR B 18 18.615 -12.926 -1.024 0.50 60.83 C +ANISOU 334 CB BTHR B 18 9028 8373 5713 -557 -331 -1004 C +ATOM 335 CG2ATHR B 18 18.385 -13.715 0.611 0.50 61.85 C +ANISOU 335 CG2ATHR B 18 9007 8392 6101 -372 -335 -959 C +ATOM 336 CG2BTHR B 18 17.349 -13.770 -1.002 0.50 61.43 C +ANISOU 336 CG2BTHR B 18 9159 8305 5877 -513 -405 -1054 C +ATOM 337 OG1ATHR B 18 17.270 -13.468 -1.507 0.50 62.97 O +ANISOU 337 OG1ATHR B 18 9413 8524 5990 -579 -429 -1060 O +ATOM 338 OG1BTHR B 18 19.227 -12.968 -2.319 0.50 61.59 O +ANISOU 338 OG1BTHR B 18 9204 8568 5631 -665 -228 -1095 O +ATOM 339 N THR B 19 19.866 -9.518 -0.748 1.00 56.59 N +ANISOU 339 N THR B 19 8544 8059 4898 -818 -502 -719 N +ATOM 340 CA THR B 19 21.095 -8.780 -0.511 1.00 54.01 C +ANISOU 340 CA THR B 19 8161 7872 4489 -899 -458 -635 C +ATOM 341 C THR B 19 21.186 -8.471 0.986 1.00 50.44 C +ANISOU 341 C THR B 19 7623 7369 4174 -813 -510 -528 C +ATOM 342 O THR B 19 20.195 -8.084 1.598 1.00 49.67 O +ANISOU 342 O THR B 19 7592 7140 4142 -765 -639 -488 O +ATOM 343 CB THR B 19 21.093 -7.454 -1.323 1.00 55.61 C +ANISOU 343 CB THR B 19 8533 8127 4470 -1103 -577 -567 C +ATOM 344 CG2 THR B 19 22.423 -6.723 -1.243 1.00 55.69 C +ANISOU 344 CG2 THR B 19 8495 8308 4357 -1234 -528 -479 C +ATOM 345 OG1 THR B 19 20.748 -7.694 -2.698 1.00 57.32 O +ANISOU 345 OG1 THR B 19 8864 8366 4550 -1204 -566 -658 O +ATOM 346 N ASP B 20 22.373 -8.633 1.570 1.00 48.32 N +ANISOU 346 N ASP B 20 7204 7212 3942 -800 -410 -479 N +ATOM 347 CA ASP B 20 22.641 -8.299 2.962 1.00 47.10 C +ANISOU 347 CA ASP B 20 6979 7032 3885 -761 -459 -364 C +ATOM 348 C ASP B 20 22.287 -6.839 3.246 1.00 45.70 C +ANISOU 348 C ASP B 20 6970 6805 3591 -880 -624 -260 C +ATOM 349 O ASP B 20 22.451 -5.993 2.361 1.00 46.30 O +ANISOU 349 O ASP B 20 7169 6938 3486 -1031 -676 -238 O +ATOM 350 CB ASP B 20 24.130 -8.490 3.258 1.00 49.00 C +ANISOU 350 CB ASP B 20 7041 7446 4131 -787 -345 -303 C +ATOM 351 CG ASP B 20 24.533 -9.904 3.576 1.00 54.59 C +ANISOU 351 CG ASP B 20 7557 8160 5024 -615 -206 -365 C +ATOM 352 OD1 ASP B 20 23.798 -10.827 3.190 1.00 54.87 O +ANISOU 352 OD1 ASP B 20 7621 8087 5141 -503 -168 -488 O ATOM 353 OD2 ASP B 20 25.592 -10.086 4.212 1.00 58.22 O1- ANISOU 353 OD2 ASP B 20 7844 8728 5547 -597 -148 -282 O1- -ATOM 354 N GLY B 21 21.828 -6.554 4.460 1.00 43.38 N -ANISOU 354 N GLY B 21 6692 6399 3389 -818 -701 -198 N -ATOM 355 CA GLY B 21 21.466 -5.197 4.829 1.00 41.52 C -ANISOU 355 CA GLY B 21 6636 6085 3056 -903 -849 -115 C -ATOM 356 C GLY B 21 20.298 -5.129 5.784 1.00 39.57 C -ANISOU 356 C GLY B 21 6437 5669 2928 -776 -920 -124 C -ATOM 357 O GLY B 21 19.823 -6.152 6.276 1.00 39.36 O -ANISOU 357 O GLY B 21 6295 5602 3060 -644 -861 -179 O -ATOM 358 N VAL B 22 19.851 -3.913 6.084 1.00 38.06 N -ANISOU 358 N VAL B 22 6422 5377 2660 -817 -1045 -70 N -ATOM 359 CA VAL B 22 18.737 -3.664 6.999 1.00 36.35 C -ANISOU 359 CA VAL B 22 6262 5008 2540 -694 -1102 -84 C -ATOM 360 C VAL B 22 17.474 -3.382 6.156 1.00 36.20 C -ANISOU 360 C VAL B 22 6334 4894 2527 -625 -1192 -139 C -ATOM 361 O VAL B 22 17.557 -2.802 5.083 1.00 35.20 O -ANISOU 361 O VAL B 22 6317 4781 2277 -721 -1267 -125 O -ATOM 362 CB VAL B 22 19.085 -2.562 8.040 1.00 35.69 C -ANISOU 362 CB VAL B 22 6317 4861 2381 -761 -1165 4 C -ATOM 363 CG1 VAL B 22 19.352 -1.203 7.375 1.00 35.36 C -ANISOU 363 CG1 VAL B 22 6495 4785 2153 -901 -1289 65 C -ATOM 364 CG2 VAL B 22 18.002 -2.448 9.096 1.00 35.58 C -ANISOU 364 CG2 VAL B 22 6339 4709 2472 -619 -1179 -30 C -ATOM 365 N TYR B 23 16.339 -3.939 6.566 1.00 36.93 N -ANISOU 365 N TYR B 23 6353 4915 2763 -475 -1183 -196 N -ATOM 366 CA TYR B 23 15.084 -3.864 5.821 1.00 37.61 C -ANISOU 366 CA TYR B 23 6472 4933 2884 -401 -1269 -237 C -ATOM 367 C TYR B 23 13.938 -3.386 6.723 1.00 37.99 C -ANISOU 367 C TYR B 23 6539 4865 3029 -257 -1316 -241 C -ATOM 368 O TYR B 23 13.933 -3.678 7.914 1.00 38.31 O -ANISOU 368 O TYR B 23 6514 4897 3145 -197 -1241 -247 O -ATOM 369 CB TYR B 23 14.725 -5.275 5.312 1.00 37.87 C -ANISOU 369 CB TYR B 23 6353 5025 3009 -362 -1196 -313 C -ATOM 370 CG TYR B 23 15.555 -5.765 4.146 1.00 38.55 C -ANISOU 370 CG TYR B 23 6437 5212 2998 -477 -1146 -341 C -ATOM 371 CD1 TYR B 23 16.894 -6.093 4.309 1.00 39.49 C -ANISOU 371 CD1 TYR B 23 6495 5432 3078 -544 -1036 -329 C -ATOM 372 CD2 TYR B 23 14.990 -5.944 2.895 1.00 39.69 C -ANISOU 372 CD2 TYR B 23 6628 5361 3092 -521 -1203 -379 C -ATOM 373 CE1 TYR B 23 17.674 -6.497 3.233 1.00 40.74 C -ANISOU 373 CE1 TYR B 23 6642 5697 3142 -639 -967 -368 C -ATOM 374 CE2 TYR B 23 15.755 -6.363 1.810 1.00 41.14 C -ANISOU 374 CE2 TYR B 23 6829 5640 3163 -637 -1140 -421 C -ATOM 375 CZ TYR B 23 17.096 -6.653 1.986 1.00 42.05 C -ANISOU 375 CZ TYR B 23 6878 5858 3239 -685 -1010 -423 C -ATOM 376 OH TYR B 23 17.848 -7.097 0.922 1.00 43.58 O -ANISOU 376 OH TYR B 23 7072 6160 3325 -784 -920 -479 O -ATOM 377 N ARG B 24 12.934 -2.726 6.138 1.00 37.69 N -ANISOU 377 N ARG B 24 6578 4748 2995 -196 -1437 -237 N -ATOM 378 CA ARG B 24 11.716 -2.348 6.842 1.00 37.17 C -ANISOU 378 CA ARG B 24 6496 4588 3039 -29 -1471 -252 C -ATOM 379 C ARG B 24 10.696 -3.487 6.667 1.00 36.74 C -ANISOU 379 C ARG B 24 6248 4591 3120 53 -1439 -300 C -ATOM 380 O ARG B 24 10.614 -4.054 5.589 1.00 35.70 O -ANISOU 380 O ARG B 24 6085 4513 2967 -14 -1474 -309 O -ATOM 381 CB ARG B 24 11.100 -1.084 6.233 1.00 37.44 C -ANISOU 381 CB ARG B 24 6690 4505 3029 13 -1634 -212 C -ATOM 382 CG ARG B 24 12.045 0.080 6.076 1.00 37.23 C -ANISOU 382 CG ARG B 24 6895 4409 2841 -106 -1708 -151 C -ATOM 383 CD ARG B 24 11.315 1.254 5.450 1.00 39.35 C -ANISOU 383 CD ARG B 24 7329 4535 3087 -48 -1890 -108 C -ATOM 384 NE ARG B 24 12.222 2.379 5.218 1.00 39.82 N -ANISOU 384 NE ARG B 24 7638 4518 2971 -194 -1985 -40 N -ATOM 385 CZ ARG B 24 12.453 3.353 6.088 1.00 41.58 C -ANISOU 385 CZ ARG B 24 8039 4610 3150 -166 -2005 -24 C +ATOM 354 N GLY B 21 21.828 -6.554 4.460 1.00 43.38 N +ANISOU 354 N GLY B 21 6692 6399 3389 -818 -701 -198 N +ATOM 355 CA GLY B 21 21.466 -5.197 4.829 1.00 41.52 C +ANISOU 355 CA GLY B 21 6636 6085 3056 -903 -849 -115 C +ATOM 356 C GLY B 21 20.298 -5.129 5.784 1.00 39.57 C +ANISOU 356 C GLY B 21 6437 5669 2928 -776 -920 -124 C +ATOM 357 O GLY B 21 19.823 -6.152 6.276 1.00 39.36 O +ANISOU 357 O GLY B 21 6295 5602 3060 -644 -861 -179 O +ATOM 358 N VAL B 22 19.851 -3.913 6.084 1.00 38.06 N +ANISOU 358 N VAL B 22 6422 5377 2660 -817 -1045 -70 N +ATOM 359 CA VAL B 22 18.737 -3.664 6.999 1.00 36.35 C +ANISOU 359 CA VAL B 22 6262 5008 2540 -694 -1102 -84 C +ATOM 360 C VAL B 22 17.474 -3.382 6.156 1.00 36.20 C +ANISOU 360 C VAL B 22 6334 4894 2527 -625 -1192 -139 C +ATOM 361 O VAL B 22 17.557 -2.802 5.083 1.00 35.20 O +ANISOU 361 O VAL B 22 6317 4781 2277 -721 -1267 -125 O +ATOM 362 CB VAL B 22 19.085 -2.562 8.040 1.00 35.69 C +ANISOU 362 CB VAL B 22 6317 4861 2381 -761 -1165 4 C +ATOM 363 CG1 VAL B 22 19.352 -1.203 7.375 1.00 35.36 C +ANISOU 363 CG1 VAL B 22 6495 4785 2153 -901 -1289 65 C +ATOM 364 CG2 VAL B 22 18.002 -2.448 9.096 1.00 35.58 C +ANISOU 364 CG2 VAL B 22 6339 4709 2472 -619 -1179 -30 C +ATOM 365 N TYR B 23 16.339 -3.939 6.566 1.00 36.93 N +ANISOU 365 N TYR B 23 6353 4915 2763 -475 -1183 -196 N +ATOM 366 CA TYR B 23 15.084 -3.864 5.821 1.00 37.61 C +ANISOU 366 CA TYR B 23 6472 4933 2884 -401 -1269 -237 C +ATOM 367 C TYR B 23 13.938 -3.386 6.723 1.00 37.99 C +ANISOU 367 C TYR B 23 6539 4865 3029 -257 -1316 -241 C +ATOM 368 O TYR B 23 13.933 -3.678 7.914 1.00 38.31 O +ANISOU 368 O TYR B 23 6514 4897 3145 -197 -1241 -247 O +ATOM 369 CB TYR B 23 14.725 -5.275 5.312 1.00 37.87 C +ANISOU 369 CB TYR B 23 6353 5025 3009 -362 -1196 -313 C +ATOM 370 CG TYR B 23 15.555 -5.765 4.146 1.00 38.55 C +ANISOU 370 CG TYR B 23 6437 5212 2998 -477 -1146 -341 C +ATOM 371 CD1 TYR B 23 16.894 -6.093 4.309 1.00 39.49 C +ANISOU 371 CD1 TYR B 23 6495 5432 3078 -544 -1036 -329 C +ATOM 372 CD2 TYR B 23 14.990 -5.944 2.895 1.00 39.69 C +ANISOU 372 CD2 TYR B 23 6628 5361 3092 -521 -1203 -379 C +ATOM 373 CE1 TYR B 23 17.674 -6.497 3.233 1.00 40.74 C +ANISOU 373 CE1 TYR B 23 6642 5697 3142 -639 -967 -368 C +ATOM 374 CE2 TYR B 23 15.755 -6.363 1.810 1.00 41.14 C +ANISOU 374 CE2 TYR B 23 6829 5640 3163 -637 -1140 -421 C +ATOM 375 CZ TYR B 23 17.096 -6.653 1.986 1.00 42.05 C +ANISOU 375 CZ TYR B 23 6878 5858 3239 -685 -1010 -423 C +ATOM 376 OH TYR B 23 17.848 -7.097 0.922 1.00 43.58 O +ANISOU 376 OH TYR B 23 7072 6160 3325 -784 -920 -479 O +ATOM 377 N ARG B 24 12.934 -2.726 6.138 1.00 37.69 N +ANISOU 377 N ARG B 24 6578 4748 2995 -196 -1437 -237 N +ATOM 378 CA ARG B 24 11.716 -2.348 6.842 1.00 37.17 C +ANISOU 378 CA ARG B 24 6496 4588 3039 -29 -1471 -252 C +ATOM 379 C ARG B 24 10.696 -3.487 6.667 1.00 36.74 C +ANISOU 379 C ARG B 24 6248 4591 3120 53 -1439 -300 C +ATOM 380 O ARG B 24 10.614 -4.054 5.589 1.00 35.70 O +ANISOU 380 O ARG B 24 6085 4513 2967 -14 -1474 -309 O +ATOM 381 CB ARG B 24 11.100 -1.084 6.233 1.00 37.44 C +ANISOU 381 CB ARG B 24 6690 4505 3029 13 -1634 -212 C +ATOM 382 CG ARG B 24 12.045 0.080 6.076 1.00 37.23 C +ANISOU 382 CG ARG B 24 6895 4409 2841 -106 -1708 -151 C +ATOM 383 CD ARG B 24 11.315 1.254 5.450 1.00 39.35 C +ANISOU 383 CD ARG B 24 7329 4535 3087 -48 -1890 -108 C +ATOM 384 NE ARG B 24 12.222 2.379 5.218 1.00 39.82 N +ANISOU 384 NE ARG B 24 7638 4518 2971 -194 -1985 -40 N +ATOM 385 CZ ARG B 24 12.453 3.353 6.088 1.00 41.58 C +ANISOU 385 CZ ARG B 24 8039 4610 3150 -166 -2005 -24 C ATOM 386 NH1 ARG B 24 11.826 3.368 7.259 1.00 40.39 N1+ ANISOU 386 NH1 ARG B 24 7842 4390 3115 14 -1921 -81 N1+ -ATOM 387 NH2 ARG B 24 13.319 4.317 5.799 1.00 42.99 N -ANISOU 387 NH2 ARG B 24 8455 4727 3151 -337 -2104 50 N -ATOM 388 N VAL B 25 9.907 -3.796 7.707 1.00 37.00 N -ANISOU 388 N VAL B 25 6167 4619 3275 179 -1377 -329 N -ATOM 389 CA VAL B 25 8.842 -4.809 7.673 1.00 37.66 C -ANISOU 389 CA VAL B 25 6065 4763 3482 243 -1357 -361 C -ATOM 390 C VAL B 25 7.544 -4.006 7.610 1.00 38.66 C -ANISOU 390 C VAL B 25 6176 4836 3678 389 -1452 -346 C -ATOM 391 O VAL B 25 7.244 -3.245 8.525 1.00 38.51 O -ANISOU 391 O VAL B 25 6190 4755 3688 504 -1423 -354 O -ATOM 392 CB VAL B 25 8.874 -5.710 8.933 1.00 38.16 C -ANISOU 392 CB VAL B 25 6000 4876 3623 265 -1220 -392 C -ATOM 393 CG1 VAL B 25 7.772 -6.762 8.872 1.00 38.23 C -ANISOU 393 CG1 VAL B 25 5830 4954 3742 298 -1212 -414 C -ATOM 394 CG2 VAL B 25 10.253 -6.352 9.134 1.00 38.15 C -ANISOU 394 CG2 VAL B 25 6017 4909 3567 146 -1137 -390 C -ATOM 395 N MET B 26 6.824 -4.100 6.510 1.00 39.62 N -ANISOU 395 N MET B 26 6261 4974 3817 384 -1570 -320 N -ATOM 396 CA MET B 26 5.622 -3.302 6.269 1.00 40.90 C -ANISOU 396 CA MET B 26 6396 5089 4055 525 -1690 -284 C -ATOM 397 C MET B 26 4.365 -4.174 6.188 1.00 43.51 C -ANISOU 397 C MET B 26 6499 5523 4512 575 -1702 -281 C -ATOM 398 O MET B 26 4.454 -5.356 5.878 1.00 43.65 O -ANISOU 398 O MET B 26 6437 5626 4523 457 -1667 -297 O -ATOM 399 CB MET B 26 5.758 -2.555 4.921 1.00 40.36 C -ANISOU 399 CB MET B 26 6484 4958 3895 450 -1869 -221 C -ATOM 400 CG MET B 26 7.055 -1.795 4.724 1.00 41.24 C -ANISOU 400 CG MET B 26 6823 4995 3850 338 -1880 -208 C -ATOM 401 SD MET B 26 7.175 -0.271 5.685 1.00 46.01 S -ANISOU 401 SD MET B 26 7602 5435 4444 474 -1896 -198 S -ATOM 402 CE MET B 26 5.716 0.593 5.110 1.00 44.95 C -ANISOU 402 CE MET B 26 7453 5206 4421 658 -2086 -142 C -ATOM 403 N THR B 27 3.189 -3.569 6.403 1.00 45.39 N -ANISOU 403 N THR B 27 6637 5749 4860 747 -1762 -254 N -ATOM 404 CA THR B 27 1.907 -4.245 6.249 1.00 48.05 C -ANISOU 404 CA THR B 27 6739 6202 5314 789 -1800 -226 C -ATOM 405 C THR B 27 0.885 -3.338 5.544 1.00 50.54 C -ANISOU 405 C THR B 27 7017 6481 5705 917 -1980 -146 C -ATOM 406 O THR B 27 0.936 -2.109 5.683 1.00 49.94 O -ANISOU 406 O THR B 27 7064 6277 5635 1055 -2028 -136 O -ATOM 407 CB THR B 27 1.355 -4.752 7.589 1.00 49.26 C -ANISOU 407 CB THR B 27 6705 6446 5564 882 -1638 -275 C -ATOM 408 CG2 THR B 27 1.040 -3.620 8.559 1.00 49.01 C -ANISOU 408 CG2 THR B 27 6690 6343 5589 1096 -1573 -307 C -ATOM 409 OG1 THR B 27 0.161 -5.499 7.313 1.00 50.75 O -ANISOU 409 OG1 THR B 27 6660 6773 5849 877 -1689 -232 O -ATOM 410 N ARG B 28 -0.050 -3.946 4.797 1.00 52.97 N -ANISOU 410 N ARG B 28 7162 6895 6069 868 -2093 -81 N -ATOM 411 CA ARG B 28 -1.117 -3.187 4.139 1.00 55.86 C -ANISOU 411 CA ARG B 28 7448 7247 6530 990 -2282 18 C -ATOM 412 C ARG B 28 -2.515 -3.520 4.674 1.00 57.68 C -ANISOU 412 C ARG B 28 7359 7625 6929 1131 -2261 48 C -ATOM 413 O ARG B 28 -3.503 -3.186 4.020 1.00 58.15 O -ANISOU 413 O ARG B 28 7292 7721 7081 1201 -2433 152 O -ATOM 414 CB ARG B 28 -1.067 -3.341 2.607 1.00 58.61 C -ANISOU 414 CB ARG B 28 7894 7589 6786 799 -2489 105 C -ATOM 415 CG ARG B 28 0.128 -2.637 1.983 1.00 63.52 C -ANISOU 415 CG ARG B 28 8819 8066 7249 697 -2544 98 C -ATOM 416 CD ARG B 28 -0.150 -2.158 0.581 1.00 68.16 C -ANISOU 416 CD ARG B 28 9508 8613 7780 595 -2794 211 C -ATOM 417 NE ARG B 28 1.081 -1.815 -0.134 1.00 73.20 N -ANISOU 417 NE ARG B 28 10427 9163 8222 413 -2825 198 N -ATOM 418 CZ ARG B 28 1.816 -2.685 -0.826 1.00 76.97 C -ANISOU 418 CZ ARG B 28 10993 9704 8549 171 -2782 159 C +ATOM 387 NH2 ARG B 24 13.319 4.317 5.799 1.00 42.99 N +ANISOU 387 NH2 ARG B 24 8455 4727 3151 -337 -2104 50 N +ATOM 388 N VAL B 25 9.907 -3.796 7.707 1.00 37.00 N +ANISOU 388 N VAL B 25 6167 4619 3275 179 -1377 -329 N +ATOM 389 CA VAL B 25 8.842 -4.809 7.673 1.00 37.66 C +ANISOU 389 CA VAL B 25 6065 4763 3482 243 -1357 -361 C +ATOM 390 C VAL B 25 7.544 -4.006 7.610 1.00 38.66 C +ANISOU 390 C VAL B 25 6176 4836 3678 389 -1452 -346 C +ATOM 391 O VAL B 25 7.244 -3.245 8.525 1.00 38.51 O +ANISOU 391 O VAL B 25 6190 4755 3688 504 -1423 -354 O +ATOM 392 CB VAL B 25 8.874 -5.710 8.933 1.00 38.16 C +ANISOU 392 CB VAL B 25 6000 4876 3623 265 -1220 -392 C +ATOM 393 CG1 VAL B 25 7.772 -6.762 8.872 1.00 38.23 C +ANISOU 393 CG1 VAL B 25 5830 4954 3742 298 -1212 -414 C +ATOM 394 CG2 VAL B 25 10.253 -6.352 9.134 1.00 38.15 C +ANISOU 394 CG2 VAL B 25 6017 4909 3567 146 -1137 -390 C +ATOM 395 N MET B 26 6.824 -4.100 6.510 1.00 39.62 N +ANISOU 395 N MET B 26 6261 4974 3817 384 -1570 -320 N +ATOM 396 CA MET B 26 5.622 -3.302 6.269 1.00 40.90 C +ANISOU 396 CA MET B 26 6396 5089 4055 525 -1690 -284 C +ATOM 397 C MET B 26 4.365 -4.174 6.188 1.00 43.51 C +ANISOU 397 C MET B 26 6499 5523 4512 575 -1702 -281 C +ATOM 398 O MET B 26 4.454 -5.356 5.878 1.00 43.65 O +ANISOU 398 O MET B 26 6437 5626 4523 457 -1667 -297 O +ATOM 399 CB MET B 26 5.758 -2.555 4.921 1.00 40.36 C +ANISOU 399 CB MET B 26 6484 4958 3895 450 -1869 -221 C +ATOM 400 CG MET B 26 7.055 -1.795 4.724 1.00 41.24 C +ANISOU 400 CG MET B 26 6823 4995 3850 338 -1880 -208 C +ATOM 401 SD MET B 26 7.175 -0.271 5.685 1.00 46.01 S +ANISOU 401 SD MET B 26 7602 5435 4444 474 -1896 -198 S +ATOM 402 CE MET B 26 5.716 0.593 5.110 1.00 44.95 C +ANISOU 402 CE MET B 26 7453 5206 4421 658 -2086 -142 C +ATOM 403 N THR B 27 3.189 -3.569 6.403 1.00 45.39 N +ANISOU 403 N THR B 27 6637 5749 4860 747 -1762 -254 N +ATOM 404 CA THR B 27 1.907 -4.245 6.249 1.00 48.05 C +ANISOU 404 CA THR B 27 6739 6202 5314 789 -1800 -226 C +ATOM 405 C THR B 27 0.885 -3.338 5.544 1.00 50.54 C +ANISOU 405 C THR B 27 7017 6481 5705 917 -1980 -146 C +ATOM 406 O THR B 27 0.936 -2.109 5.683 1.00 49.94 O +ANISOU 406 O THR B 27 7064 6277 5635 1055 -2028 -136 O +ATOM 407 CB THR B 27 1.355 -4.752 7.589 1.00 49.26 C +ANISOU 407 CB THR B 27 6705 6446 5564 882 -1638 -275 C +ATOM 408 CG2 THR B 27 1.040 -3.620 8.559 1.00 49.01 C +ANISOU 408 CG2 THR B 27 6690 6343 5589 1096 -1573 -307 C +ATOM 409 OG1 THR B 27 0.161 -5.499 7.313 1.00 50.75 O +ANISOU 409 OG1 THR B 27 6660 6773 5849 877 -1689 -232 O +ATOM 410 N ARG B 28 -0.050 -3.946 4.797 1.00 52.97 N +ANISOU 410 N ARG B 28 7162 6895 6069 868 -2093 -81 N +ATOM 411 CA ARG B 28 -1.117 -3.187 4.139 1.00 55.86 C +ANISOU 411 CA ARG B 28 7448 7247 6530 990 -2282 18 C +ATOM 412 C ARG B 28 -2.515 -3.520 4.674 1.00 57.68 C +ANISOU 412 C ARG B 28 7359 7625 6929 1131 -2261 48 C +ATOM 413 O ARG B 28 -3.503 -3.186 4.020 1.00 58.15 O +ANISOU 413 O ARG B 28 7292 7721 7081 1201 -2433 152 O +ATOM 414 CB ARG B 28 -1.067 -3.341 2.607 1.00 58.61 C +ANISOU 414 CB ARG B 28 7894 7589 6786 799 -2489 105 C +ATOM 415 CG ARG B 28 0.128 -2.637 1.983 1.00 63.52 C +ANISOU 415 CG ARG B 28 8819 8066 7249 697 -2544 98 C +ATOM 416 CD ARG B 28 -0.150 -2.158 0.581 1.00 68.16 C +ANISOU 416 CD ARG B 28 9508 8613 7780 595 -2794 211 C +ATOM 417 NE ARG B 28 1.081 -1.815 -0.134 1.00 73.20 N +ANISOU 417 NE ARG B 28 10427 9163 8222 413 -2825 198 N +ATOM 418 CZ ARG B 28 1.816 -2.685 -0.826 1.00 76.97 C +ANISOU 418 CZ ARG B 28 10993 9704 8549 171 -2782 159 C ATOM 419 NH1 ARG B 28 1.460 -3.966 -0.890 1.00 77.41 N1+ ANISOU 419 NH1 ARG B 28 10905 9882 8624 81 -2717 126 N1+ -ATOM 420 NH2 ARG B 28 2.914 -2.284 -1.456 1.00 77.04 N -ANISOU 420 NH2 ARG B 28 11239 9654 8380 16 -2800 150 N -ATOM 421 N ARG B 29 -2.608 -4.179 5.843 1.00 58.86 N -ANISOU 421 N ARG B 29 7372 7873 7117 1159 -2060 -28 N -ATOM 422 CA ARG B 29 -3.896 -4.556 6.431 1.00 60.62 C -ANISOU 422 CA ARG B 29 7279 8270 7485 1266 -2013 -3 C -ATOM 423 C ARG B 29 -4.568 -3.362 7.092 1.00 61.20 C -ANISOU 423 C ARG B 29 7265 8301 7688 1574 -1975 -15 C -ATOM 424 O ARG B 29 -5.793 -3.223 6.992 1.00 61.98 O -ANISOU 424 O ARG B 29 7104 8516 7928 1709 -2042 56 O -ATOM 425 CB ARG B 29 -3.776 -5.762 7.389 1.00 63.23 C -ANISOU 425 CB ARG B 29 7503 8728 7791 1149 -1824 -71 C -ATOM 426 CG ARG B 29 -2.973 -5.483 8.655 1.00 68.70 C -ANISOU 426 CG ARG B 29 8312 9349 8444 1220 -1616 -185 C -ATOM 427 CD ARG B 29 -2.923 -6.677 9.590 1.00 74.06 C -ANISOU 427 CD ARG B 29 8883 10153 9104 1094 -1457 -231 C -ATOM 428 NE ARG B 29 -2.423 -6.305 10.919 1.00 78.69 N -ANISOU 428 NE ARG B 29 9539 10696 9664 1177 -1265 -324 N -ATOM 429 CZ ARG B 29 -3.199 -6.095 11.979 1.00 81.74 C -ANISOU 429 CZ ARG B 29 9754 11182 10121 1314 -1129 -362 C +ATOM 420 NH2 ARG B 28 2.914 -2.284 -1.456 1.00 77.04 N +ANISOU 420 NH2 ARG B 28 11239 9654 8380 16 -2800 150 N +ATOM 421 N ARG B 29 -2.608 -4.179 5.843 1.00 58.86 N +ANISOU 421 N ARG B 29 7372 7873 7117 1159 -2060 -28 N +ATOM 422 CA ARG B 29 -3.896 -4.556 6.431 1.00 60.62 C +ANISOU 422 CA ARG B 29 7279 8270 7485 1266 -2013 -3 C +ATOM 423 C ARG B 29 -4.568 -3.362 7.092 1.00 61.20 C +ANISOU 423 C ARG B 29 7265 8301 7688 1574 -1975 -15 C +ATOM 424 O ARG B 29 -5.793 -3.223 6.992 1.00 61.98 O +ANISOU 424 O ARG B 29 7104 8516 7928 1709 -2042 56 O +ATOM 425 CB ARG B 29 -3.776 -5.762 7.389 1.00 63.23 C +ANISOU 425 CB ARG B 29 7503 8728 7791 1149 -1824 -71 C +ATOM 426 CG ARG B 29 -2.973 -5.483 8.655 1.00 68.70 C +ANISOU 426 CG ARG B 29 8312 9349 8444 1220 -1616 -185 C +ATOM 427 CD ARG B 29 -2.923 -6.677 9.590 1.00 74.06 C +ANISOU 427 CD ARG B 29 8883 10153 9104 1094 -1457 -231 C +ATOM 428 NE ARG B 29 -2.423 -6.305 10.919 1.00 78.69 N +ANISOU 428 NE ARG B 29 9539 10696 9664 1177 -1265 -324 N +ATOM 429 CZ ARG B 29 -3.199 -6.095 11.979 1.00 81.74 C +ANISOU 429 CZ ARG B 29 9754 11182 10121 1314 -1129 -362 C ATOM 430 NH1 ARG B 29 -4.519 -6.228 11.884 1.00 81.36 N1+ ANISOU 430 NH1 ARG B 29 9425 11302 10187 1396 -1157 -310 N1+ -ATOM 431 NH2 ARG B 29 -2.662 -5.754 13.145 1.00 81.96 N -ANISOU 431 NH2 ARG B 29 9889 11156 10098 1360 -959 -449 N -ATOM 432 N LEU B 30 -3.779 -2.459 7.710 1.00 60.62 N -ANISOU 432 N LEU B 30 7411 8055 7565 1687 -1882 -99 N -ATOM 433 CA LEU B 30 -4.329 -1.235 8.307 1.00 60.49 C -ANISOU 433 CA LEU B 30 7374 7952 7659 1992 -1845 -129 C -ATOM 434 C LEU B 30 -4.483 -0.128 7.202 1.00 59.55 C -ANISOU 434 C LEU B 30 7384 7666 7574 2095 -2091 -34 C -ATOM 435 O LEU B 30 -4.532 -0.456 6.009 1.00 59.32 O -ANISOU 435 O LEU B 30 7363 7662 7512 1933 -2288 72 O -ATOM 436 CB LEU B 30 -3.430 -0.765 9.486 1.00 60.99 C -ANISOU 436 CB LEU B 30 7647 7892 7636 2043 -1645 -261 C -ATOM 437 CG LEU B 30 -3.412 -1.556 10.811 1.00 63.02 C -ANISOU 437 CG LEU B 30 7783 8288 7873 1999 -1397 -355 C -ATOM 438 CD1 LEU B 30 -4.747 -2.265 11.110 1.00 63.66 C -ANISOU 438 CD1 LEU B 30 7485 8616 8087 2057 -1341 -327 C -ATOM 439 CD2 LEU B 30 -2.233 -2.500 10.871 1.00 64.00 C -ANISOU 439 CD2 LEU B 30 8050 8417 7849 1720 -1348 -377 C -ATOM 440 N LEU B 31 -4.572 1.169 7.595 1.00 58.71 N -ANISOU 440 N LEU B 31 7398 7383 7527 2354 -2088 -69 N -ATOM 441 CA LEU B 31 -4.661 2.280 6.653 1.00 58.25 C -ANISOU 441 CA LEU B 31 7497 7135 7499 2457 -2328 23 C -ATOM 442 C LEU B 31 -3.318 2.457 5.968 1.00 57.83 C -ANISOU 442 C LEU B 31 7799 6929 7245 2212 -2425 37 C -ATOM 443 O LEU B 31 -2.287 2.446 6.652 1.00 58.37 O -ANISOU 443 O LEU B 31 8062 6932 7183 2124 -2273 -62 O -ATOM 444 CB LEU B 31 -4.999 3.561 7.407 1.00 58.27 C -ANISOU 444 CB LEU B 31 7576 6960 7603 2796 -2269 -42 C -ATOM 445 CG LEU B 31 -5.350 4.725 6.526 1.00 59.22 C -ANISOU 445 CG LEU B 31 7814 6882 7804 2958 -2530 64 C -ATOM 446 CD1 LEU B 31 -6.835 4.754 6.227 1.00 58.76 C -ANISOU 446 CD1 LEU B 31 7392 6953 7980 3189 -2629 162 C -ATOM 447 CD2 LEU B 31 -4.853 6.010 7.135 1.00 60.18 C -ANISOU 447 CD2 LEU B 31 8259 6718 7890 3143 -2489 -23 C -ATOM 448 N GLY B 32 -3.330 2.584 4.637 1.00 56.53 N -ANISOU 448 N GLY B 32 7704 6729 7045 2086 -2675 163 N -ATOM 449 CA GLY B 32 -2.118 2.729 3.832 1.00 55.56 C -ANISOU 449 CA GLY B 32 7895 6494 6720 1830 -2778 188 C -ATOM 450 C GLY B 32 -1.100 1.625 4.056 1.00 54.30 C -ANISOU 450 C GLY B 32 7776 6448 6407 1568 -2610 109 C -ATOM 451 O GLY B 32 -1.466 0.480 4.338 1.00 54.52 O -ANISOU 451 O GLY B 32 7577 6662 6478 1506 -2500 82 O -ATOM 452 N SER B 33 0.184 1.951 3.931 1.00 52.88 N -ANISOU 452 N SER B 33 7882 6158 6052 1412 -2595 79 N -ATOM 453 CA SER B 33 1.249 0.989 4.180 1.00 51.98 C -ANISOU 453 CA SER B 33 7808 6138 5805 1191 -2433 7 C -ATOM 454 C SER B 33 1.873 1.435 5.489 1.00 50.96 C -ANISOU 454 C SER B 33 7787 5926 5650 1282 -2251 -89 C -ATOM 455 O SER B 33 2.336 2.571 5.586 1.00 50.92 O -ANISOU 455 O SER B 33 8020 5744 5584 1333 -2309 -84 O -ATOM 456 CB SER B 33 2.290 1.027 3.067 1.00 53.73 C -ANISOU 456 CB SER B 33 8254 6322 5837 934 -2543 51 C -ATOM 457 OG SER B 33 1.712 0.865 1.780 1.00 56.73 O -ANISOU 457 OG SER B 33 8600 6743 6214 839 -2744 150 O -ATOM 458 N THR B 34 1.825 0.581 6.516 1.00 49.50 N -ANISOU 458 N THR B 34 7439 5860 5508 1297 -2047 -170 N -ATOM 459 CA THR B 34 2.324 0.913 7.845 1.00 48.37 C -ANISOU 459 CA THR B 34 7383 5659 5337 1367 -1870 -259 C -ATOM 460 C THR B 34 3.583 0.111 8.145 1.00 46.95 C -ANISOU 460 C THR B 34 7269 5542 5027 1142 -1751 -294 C -ATOM 461 O THR B 34 3.637 -1.077 7.821 1.00 47.14 O -ANISOU 461 O THR B 34 7150 5706 5055 1013 -1718 -290 O -ATOM 462 CB THR B 34 1.217 0.630 8.896 1.00 49.07 C -ANISOU 462 CB THR B 34 7225 5840 5577 1567 -1726 -317 C -ATOM 463 CG2 THR B 34 1.605 1.040 10.282 1.00 48.68 C -ANISOU 463 CG2 THR B 34 7280 5726 5491 1642 -1544 -414 C -ATOM 464 OG1 THR B 34 0.021 1.317 8.519 1.00 50.54 O -ANISOU 464 OG1 THR B 34 7308 5990 5904 1790 -1843 -273 O -ATOM 465 N GLN B 35 4.591 0.744 8.768 1.00 44.90 N -ANISOU 465 N GLN B 35 7229 5176 4654 1095 -1692 -323 N -ATOM 466 CA GLN B 35 5.797 0.019 9.143 1.00 43.62 C -ANISOU 466 CA GLN B 35 7105 5083 4387 899 -1583 -343 C -ATOM 467 C GLN B 35 5.610 -0.604 10.524 1.00 42.82 C -ANISOU 467 C GLN B 35 6874 5056 4340 948 -1395 -410 C -ATOM 468 O GLN B 35 5.518 0.131 11.518 1.00 42.82 O -ANISOU 468 O GLN B 35 6969 4969 4332 1052 -1322 -455 O -ATOM 469 CB GLN B 35 7.028 0.933 9.147 1.00 43.08 C -ANISOU 469 CB GLN B 35 7318 4893 4157 784 -1623 -318 C -ATOM 470 CG GLN B 35 8.304 0.166 9.497 1.00 43.87 C -ANISOU 470 CG GLN B 35 7423 5085 4160 586 -1516 -321 C -ATOM 471 CD GLN B 35 9.530 1.032 9.412 1.00 44.66 C -ANISOU 471 CD GLN B 35 7776 5099 4094 443 -1568 -276 C -ATOM 472 NE2 GLN B 35 10.355 1.008 10.451 1.00 42.30 N -ANISOU 472 NE2 GLN B 35 7535 4807 3729 364 -1466 -286 N -ATOM 473 OE1 GLN B 35 9.762 1.714 8.405 1.00 46.17 O -ANISOU 473 OE1 GLN B 35 8111 5227 4203 379 -1712 -222 O -ATOM 474 N VAL B 36 5.546 -1.946 10.595 1.00 41.08 N -ANISOU 474 N VAL B 36 6458 4985 4164 862 -1320 -420 N -ATOM 475 CA VAL B 36 5.413 -2.614 11.896 1.00 39.97 C -ANISOU 475 CA VAL B 36 6201 4921 4063 872 -1154 -470 C -ATOM 476 C VAL B 36 6.783 -2.906 12.578 1.00 38.47 C -ANISOU 476 C VAL B 36 6125 4726 3765 711 -1072 -470 C -ATOM 477 O VAL B 36 6.830 -3.218 13.782 1.00 38.67 O -ANISOU 477 O VAL B 36 6114 4785 3792 700 -949 -502 O -ATOM 478 CB VAL B 36 4.535 -3.892 11.808 1.00 40.86 C -ANISOU 478 CB VAL B 36 6052 5189 4282 863 -1123 -472 C -ATOM 479 CG1 VAL B 36 3.084 -3.523 11.572 1.00 41.84 C -ANISOU 479 CG1 VAL B 36 6028 5346 4523 1040 -1172 -468 C -ATOM 480 CG2 VAL B 36 5.036 -4.840 10.731 1.00 40.44 C -ANISOU 480 CG2 VAL B 36 5975 5188 4204 705 -1192 -435 C -ATOM 481 N GLY B 37 7.874 -2.820 11.813 1.00 36.62 N -ANISOU 481 N GLY B 37 6012 4464 3436 576 -1142 -426 N -ATOM 482 CA GLY B 37 9.188 -3.114 12.354 1.00 35.51 C -ANISOU 482 CA GLY B 37 5944 4340 3208 426 -1079 -406 C -ATOM 483 C GLY B 37 10.290 -3.138 11.331 1.00 34.59 C -ANISOU 483 C GLY B 37 5908 4234 2999 286 -1148 -358 C -ATOM 484 O GLY B 37 10.122 -2.616 10.236 1.00 35.12 O -ANISOU 484 O GLY B 37 6045 4265 3035 291 -1257 -340 O -ATOM 485 N VAL B 38 11.439 -3.733 11.698 1.00 33.76 N -ANISOU 485 N VAL B 38 5790 4188 2851 156 -1085 -331 N -ATOM 486 CA VAL B 38 12.700 -3.755 10.948 1.00 33.59 C -ANISOU 486 CA VAL B 38 5827 4204 2731 14 -1115 -285 C -ATOM 487 C VAL B 38 13.399 -5.131 11.109 1.00 33.42 C -ANISOU 487 C VAL B 38 5648 4286 2762 -52 -1026 -283 C -ATOM 488 O VAL B 38 13.214 -5.824 12.113 1.00 33.18 O -ANISOU 488 O VAL B 38 5522 4276 2810 -28 -955 -291 O -ATOM 489 CB VAL B 38 13.625 -2.611 11.515 1.00 34.29 C -ANISOU 489 CB VAL B 38 6111 4233 2686 -76 -1139 -231 C -ATOM 490 CG1 VAL B 38 14.974 -2.552 10.810 1.00 35.34 C -ANISOU 490 CG1 VAL B 38 6286 4435 2706 -241 -1164 -168 C -ATOM 491 CG2 VAL B 38 12.948 -1.248 11.480 1.00 33.87 C -ANISOU 491 CG2 VAL B 38 6244 4039 2585 5 -1227 -239 C -ATOM 492 N GLY B 39 14.223 -5.491 10.137 1.00 33.02 N -ANISOU 492 N GLY B 39 5583 4298 2665 -137 -1031 -270 N -ATOM 493 CA GLY B 39 15.003 -6.713 10.200 1.00 33.13 C -ANISOU 493 CA GLY B 39 5464 4393 2733 -177 -949 -270 C -ATOM 494 C GLY B 39 16.358 -6.631 9.525 1.00 33.40 C -ANISOU 494 C GLY B 39 5514 4504 2673 -287 -934 -232 C -ATOM 495 O GLY B 39 16.667 -5.660 8.825 1.00 33.23 O -ANISOU 495 O GLY B 39 5615 4484 2527 -359 -995 -207 O -ATOM 496 N VAL B 40 17.185 -7.652 9.752 1.00 33.71 N -ANISOU 496 N VAL B 40 5424 4611 2772 -302 -853 -223 N -ATOM 497 CA VAL B 40 18.530 -7.767 9.190 1.00 33.80 C -ANISOU 497 CA VAL B 40 5394 4728 2722 -385 -807 -189 C -ATOM 498 C VAL B 40 18.616 -8.983 8.267 1.00 33.83 C -ANISOU 498 C VAL B 40 5294 4769 2790 -336 -732 -271 C -ATOM 499 O VAL B 40 18.296 -10.101 8.688 1.00 33.54 O -ANISOU 499 O VAL B 40 5162 4698 2886 -254 -690 -306 O -ATOM 500 CB VAL B 40 19.574 -7.920 10.329 1.00 34.57 C -ANISOU 500 CB VAL B 40 5414 4875 2847 -433 -774 -96 C -ATOM 501 CG1 VAL B 40 20.975 -8.171 9.771 1.00 35.50 C -ANISOU 501 CG1 VAL B 40 5433 5128 2928 -499 -715 -56 C -ATOM 502 CG2 VAL B 40 19.550 -6.723 11.273 1.00 34.27 C -ANISOU 502 CG2 VAL B 40 5512 4788 2721 -506 -844 -20 C -ATOM 503 N MET B 41 19.092 -8.788 7.035 1.00 33.74 N -ANISOU 503 N MET B 41 5316 4828 2675 -397 -713 -302 N -ATOM 504 CA MET B 41 19.295 -9.887 6.112 1.00 34.95 C -ANISOU 504 CA MET B 41 5400 5018 2862 -360 -624 -394 C -ATOM 505 C MET B 41 20.802 -10.189 6.124 1.00 35.99 C -ANISOU 505 C MET B 41 5411 5275 2987 -385 -520 -358 C -ATOM 506 O MET B 41 21.593 -9.284 5.905 1.00 35.88 O -ANISOU 506 O MET B 41 5425 5361 2847 -497 -530 -291 O -ATOM 507 CB MET B 41 18.786 -9.507 4.703 1.00 35.35 C -ANISOU 507 CB MET B 41 5572 5075 2787 -423 -662 -458 C -ATOM 508 CG MET B 41 18.900 -10.612 3.695 1.00 37.50 C -ANISOU 508 CG MET B 41 5812 5371 3066 -401 -565 -570 C -ATOM 509 SD MET B 41 17.580 -11.839 3.886 1.00 42.28 S -ANISOU 509 SD MET B 41 6401 5842 3821 -292 -585 -650 S -ATOM 510 CE MET B 41 16.165 -10.851 3.397 1.00 40.51 C -ANISOU 510 CE MET B 41 6310 5561 3520 -347 -749 -629 C -ATOM 511 N GLN B 42 21.202 -11.416 6.472 1.00 36.92 N -ANISOU 511 N GLN B 42 5392 5388 3247 -284 -431 -386 N -ATOM 512 CA GLN B 42 22.621 -11.785 6.513 1.00 38.67 C -ANISOU 512 CA GLN B 42 5462 5733 3496 -275 -329 -347 C -ATOM 513 C GLN B 42 22.742 -13.266 6.200 1.00 39.57 C -ANISOU 513 C GLN B 42 5484 5804 3747 -134 -222 -449 C -ATOM 514 O GLN B 42 22.009 -14.055 6.778 1.00 39.34 O -ANISOU 514 O GLN B 42 5459 5643 3846 -50 -254 -473 O -ATOM 515 CB GLN B 42 23.257 -11.486 7.894 1.00 41.51 C -ANISOU 515 CB GLN B 42 5734 6122 3914 -300 -376 -199 C -ATOM 516 CG GLN B 42 24.733 -11.896 7.947 1.00 47.36 C -ANISOU 516 CG GLN B 42 6284 7010 4702 -286 -284 -136 C -ATOM 517 CD GLN B 42 25.473 -11.409 9.167 1.00 54.63 C -ANISOU 517 CD GLN B 42 7127 7990 5637 -365 -351 36 C -ATOM 518 NE2 GLN B 42 25.383 -10.120 9.445 1.00 54.77 N -ANISOU 518 NE2 GLN B 42 7277 8028 5505 -519 -446 115 N -ATOM 519 OE1 GLN B 42 26.137 -12.181 9.872 1.00 57.62 O -ANISOU 519 OE1 GLN B 42 7343 8389 6160 -295 -329 105 O -ATOM 520 N GLU B 43 23.646 -13.637 5.284 1.00 40.25 N -ANISOU 520 N GLU B 43 5497 5996 3798 -112 -92 -513 N -ATOM 521 CA GLU B 43 23.848 -15.022 4.874 1.00 41.04 C -ANISOU 521 CA GLU B 43 5534 6042 4017 37 29 -631 C -ATOM 522 C GLU B 43 22.565 -15.711 4.393 1.00 41.45 C -ANISOU 522 C GLU B 43 5739 5927 4085 72 -1 -756 C -ATOM 523 O GLU B 43 22.340 -16.874 4.716 1.00 42.25 O -ANISOU 523 O GLU B 43 5818 5901 4331 191 20 -806 O -ATOM 524 CB GLU B 43 24.544 -15.836 5.985 1.00 44.27 C -ANISOU 524 CB GLU B 43 5769 6424 4629 163 46 -549 C -ATOM 525 CG GLU B 43 26.002 -15.451 6.220 1.00 49.96 C -ANISOU 525 CG GLU B 43 6296 7334 5350 149 107 -438 C -ATOM 526 CD GLU B 43 26.520 -15.697 7.627 1.00 58.35 C -ANISOU 526 CD GLU B 43 7213 8387 6572 192 37 -280 C -ATOM 527 OE1 GLU B 43 26.329 -16.820 8.145 1.00 60.28 O -ANISOU 527 OE1 GLU B 43 7419 8490 6996 332 32 -299 O +ATOM 431 NH2 ARG B 29 -2.662 -5.754 13.145 1.00 81.96 N +ANISOU 431 NH2 ARG B 29 9889 11156 10098 1360 -959 -449 N +ATOM 432 N LEU B 30 -3.779 -2.459 7.710 1.00 60.62 N +ANISOU 432 N LEU B 30 7411 8055 7565 1687 -1882 -99 N +ATOM 433 CA LEU B 30 -4.329 -1.235 8.307 1.00 60.49 C +ANISOU 433 CA LEU B 30 7374 7952 7659 1992 -1845 -129 C +ATOM 434 C LEU B 30 -4.483 -0.128 7.202 1.00 59.55 C +ANISOU 434 C LEU B 30 7384 7666 7574 2095 -2091 -34 C +ATOM 435 O LEU B 30 -4.532 -0.456 6.009 1.00 59.32 O +ANISOU 435 O LEU B 30 7363 7662 7512 1933 -2288 72 O +ATOM 436 CB LEU B 30 -3.430 -0.765 9.486 1.00 60.99 C +ANISOU 436 CB LEU B 30 7647 7892 7636 2043 -1645 -261 C +ATOM 437 CG LEU B 30 -3.412 -1.556 10.811 1.00 63.02 C +ANISOU 437 CG LEU B 30 7783 8288 7873 1999 -1397 -355 C +ATOM 438 CD1 LEU B 30 -4.747 -2.265 11.110 1.00 63.66 C +ANISOU 438 CD1 LEU B 30 7485 8616 8087 2057 -1341 -327 C +ATOM 439 CD2 LEU B 30 -2.233 -2.500 10.871 1.00 64.00 C +ANISOU 439 CD2 LEU B 30 8050 8417 7849 1720 -1348 -377 C +ATOM 440 N LEU B 31 -4.572 1.169 7.595 1.00 58.71 N +ANISOU 440 N LEU B 31 7398 7383 7527 2354 -2088 -69 N +ATOM 441 CA LEU B 31 -4.661 2.280 6.653 1.00 58.25 C +ANISOU 441 CA LEU B 31 7497 7135 7499 2457 -2328 23 C +ATOM 442 C LEU B 31 -3.318 2.457 5.968 1.00 57.83 C +ANISOU 442 C LEU B 31 7799 6929 7245 2212 -2425 37 C +ATOM 443 O LEU B 31 -2.287 2.446 6.652 1.00 58.37 O +ANISOU 443 O LEU B 31 8062 6932 7183 2124 -2273 -62 O +ATOM 444 CB LEU B 31 -4.999 3.561 7.407 1.00 58.27 C +ANISOU 444 CB LEU B 31 7576 6960 7603 2796 -2269 -42 C +ATOM 445 CG LEU B 31 -5.350 4.725 6.526 1.00 59.22 C +ANISOU 445 CG LEU B 31 7814 6882 7804 2958 -2530 64 C +ATOM 446 CD1 LEU B 31 -6.835 4.754 6.227 1.00 58.76 C +ANISOU 446 CD1 LEU B 31 7392 6953 7980 3189 -2629 162 C +ATOM 447 CD2 LEU B 31 -4.853 6.010 7.135 1.00 60.18 C +ANISOU 447 CD2 LEU B 31 8259 6718 7890 3143 -2489 -23 C +ATOM 448 N GLY B 32 -3.330 2.584 4.637 1.00 56.53 N +ANISOU 448 N GLY B 32 7704 6729 7045 2086 -2675 163 N +ATOM 449 CA GLY B 32 -2.118 2.729 3.832 1.00 55.56 C +ANISOU 449 CA GLY B 32 7895 6494 6720 1830 -2778 188 C +ATOM 450 C GLY B 32 -1.100 1.625 4.056 1.00 54.30 C +ANISOU 450 C GLY B 32 7776 6448 6407 1568 -2610 109 C +ATOM 451 O GLY B 32 -1.466 0.480 4.338 1.00 54.52 O +ANISOU 451 O GLY B 32 7577 6662 6478 1506 -2500 82 O +ATOM 452 N SER B 33 0.184 1.951 3.931 1.00 52.88 N +ANISOU 452 N SER B 33 7882 6158 6052 1412 -2595 79 N +ATOM 453 CA SER B 33 1.249 0.989 4.180 1.00 51.98 C +ANISOU 453 CA SER B 33 7808 6138 5805 1191 -2433 7 C +ATOM 454 C SER B 33 1.873 1.435 5.489 1.00 50.96 C +ANISOU 454 C SER B 33 7787 5926 5650 1282 -2251 -89 C +ATOM 455 O SER B 33 2.336 2.571 5.586 1.00 50.92 O +ANISOU 455 O SER B 33 8020 5744 5584 1333 -2309 -84 O +ATOM 456 CB SER B 33 2.290 1.027 3.067 1.00 53.73 C +ANISOU 456 CB SER B 33 8254 6322 5837 934 -2543 51 C +ATOM 457 OG SER B 33 1.712 0.865 1.780 1.00 56.73 O +ANISOU 457 OG SER B 33 8600 6743 6214 839 -2744 150 O +ATOM 458 N THR B 34 1.825 0.581 6.516 1.00 49.50 N +ANISOU 458 N THR B 34 7439 5860 5508 1297 -2047 -170 N +ATOM 459 CA THR B 34 2.324 0.913 7.845 1.00 48.37 C +ANISOU 459 CA THR B 34 7383 5659 5337 1367 -1870 -259 C +ATOM 460 C THR B 34 3.583 0.111 8.145 1.00 46.95 C +ANISOU 460 C THR B 34 7269 5542 5027 1142 -1751 -294 C +ATOM 461 O THR B 34 3.637 -1.077 7.821 1.00 47.14 O +ANISOU 461 O THR B 34 7150 5706 5055 1013 -1718 -290 O +ATOM 462 CB THR B 34 1.217 0.630 8.896 1.00 49.07 C +ANISOU 462 CB THR B 34 7225 5840 5577 1567 -1726 -317 C +ATOM 463 CG2 THR B 34 1.605 1.040 10.282 1.00 48.68 C +ANISOU 463 CG2 THR B 34 7280 5726 5491 1642 -1544 -414 C +ATOM 464 OG1 THR B 34 0.021 1.317 8.519 1.00 50.54 O +ANISOU 464 OG1 THR B 34 7308 5990 5904 1790 -1843 -273 O +ATOM 465 N GLN B 35 4.591 0.744 8.768 1.00 44.90 N +ANISOU 465 N GLN B 35 7229 5176 4654 1095 -1692 -323 N +ATOM 466 CA GLN B 35 5.797 0.019 9.143 1.00 43.62 C +ANISOU 466 CA GLN B 35 7105 5083 4387 899 -1583 -343 C +ATOM 467 C GLN B 35 5.610 -0.604 10.524 1.00 42.82 C +ANISOU 467 C GLN B 35 6874 5056 4340 948 -1395 -410 C +ATOM 468 O GLN B 35 5.518 0.131 11.518 1.00 42.82 O +ANISOU 468 O GLN B 35 6969 4969 4332 1052 -1322 -455 O +ATOM 469 CB GLN B 35 7.028 0.933 9.147 1.00 43.08 C +ANISOU 469 CB GLN B 35 7318 4893 4157 784 -1623 -318 C +ATOM 470 CG GLN B 35 8.304 0.166 9.497 1.00 43.87 C +ANISOU 470 CG GLN B 35 7423 5085 4160 586 -1516 -321 C +ATOM 471 CD GLN B 35 9.530 1.032 9.412 1.00 44.66 C +ANISOU 471 CD GLN B 35 7776 5099 4094 443 -1568 -276 C +ATOM 472 NE2 GLN B 35 10.355 1.008 10.451 1.00 42.30 N +ANISOU 472 NE2 GLN B 35 7535 4807 3729 364 -1466 -286 N +ATOM 473 OE1 GLN B 35 9.762 1.714 8.405 1.00 46.17 O +ANISOU 473 OE1 GLN B 35 8111 5227 4203 379 -1712 -222 O +ATOM 474 N VAL B 36 5.546 -1.946 10.595 1.00 41.08 N +ANISOU 474 N VAL B 36 6458 4985 4164 862 -1320 -420 N +ATOM 475 CA VAL B 36 5.413 -2.614 11.896 1.00 39.97 C +ANISOU 475 CA VAL B 36 6201 4921 4063 872 -1154 -470 C +ATOM 476 C VAL B 36 6.783 -2.906 12.578 1.00 38.47 C +ANISOU 476 C VAL B 36 6125 4726 3765 711 -1072 -470 C +ATOM 477 O VAL B 36 6.830 -3.218 13.782 1.00 38.67 O +ANISOU 477 O VAL B 36 6114 4785 3792 700 -949 -502 O +ATOM 478 CB VAL B 36 4.535 -3.892 11.808 1.00 40.86 C +ANISOU 478 CB VAL B 36 6052 5189 4282 863 -1123 -472 C +ATOM 479 CG1 VAL B 36 3.084 -3.523 11.572 1.00 41.84 C +ANISOU 479 CG1 VAL B 36 6028 5346 4523 1040 -1172 -468 C +ATOM 480 CG2 VAL B 36 5.036 -4.840 10.731 1.00 40.44 C +ANISOU 480 CG2 VAL B 36 5975 5188 4204 705 -1192 -435 C +ATOM 481 N GLY B 37 7.874 -2.820 11.813 1.00 36.62 N +ANISOU 481 N GLY B 37 6012 4464 3436 576 -1142 -426 N +ATOM 482 CA GLY B 37 9.188 -3.114 12.354 1.00 35.51 C +ANISOU 482 CA GLY B 37 5944 4340 3208 426 -1079 -406 C +ATOM 483 C GLY B 37 10.290 -3.138 11.331 1.00 34.59 C +ANISOU 483 C GLY B 37 5908 4234 2999 286 -1148 -358 C +ATOM 484 O GLY B 37 10.122 -2.616 10.236 1.00 35.12 O +ANISOU 484 O GLY B 37 6045 4265 3035 291 -1257 -340 O +ATOM 485 N VAL B 38 11.439 -3.733 11.698 1.00 33.76 N +ANISOU 485 N VAL B 38 5790 4188 2851 156 -1085 -331 N +ATOM 486 CA VAL B 38 12.700 -3.755 10.948 1.00 33.59 C +ANISOU 486 CA VAL B 38 5827 4204 2731 14 -1115 -285 C +ATOM 487 C VAL B 38 13.399 -5.131 11.109 1.00 33.42 C +ANISOU 487 C VAL B 38 5648 4286 2762 -52 -1026 -283 C +ATOM 488 O VAL B 38 13.214 -5.824 12.113 1.00 33.18 O +ANISOU 488 O VAL B 38 5522 4276 2810 -28 -955 -291 O +ATOM 489 CB VAL B 38 13.625 -2.611 11.515 1.00 34.29 C +ANISOU 489 CB VAL B 38 6111 4233 2686 -76 -1139 -231 C +ATOM 490 CG1 VAL B 38 14.974 -2.552 10.810 1.00 35.34 C +ANISOU 490 CG1 VAL B 38 6286 4435 2706 -241 -1164 -168 C +ATOM 491 CG2 VAL B 38 12.948 -1.248 11.480 1.00 33.87 C +ANISOU 491 CG2 VAL B 38 6244 4039 2585 5 -1227 -239 C +ATOM 492 N GLY B 39 14.223 -5.491 10.137 1.00 33.02 N +ANISOU 492 N GLY B 39 5583 4298 2665 -137 -1031 -270 N +ATOM 493 CA GLY B 39 15.003 -6.713 10.200 1.00 33.13 C +ANISOU 493 CA GLY B 39 5464 4393 2733 -177 -949 -270 C +ATOM 494 C GLY B 39 16.358 -6.631 9.525 1.00 33.40 C +ANISOU 494 C GLY B 39 5514 4504 2673 -287 -934 -232 C +ATOM 495 O GLY B 39 16.667 -5.660 8.825 1.00 33.23 O +ANISOU 495 O GLY B 39 5615 4484 2527 -359 -995 -207 O +ATOM 496 N VAL B 40 17.185 -7.652 9.752 1.00 33.71 N +ANISOU 496 N VAL B 40 5424 4611 2772 -302 -853 -223 N +ATOM 497 CA VAL B 40 18.530 -7.767 9.190 1.00 33.80 C +ANISOU 497 CA VAL B 40 5394 4728 2722 -385 -807 -189 C +ATOM 498 C VAL B 40 18.616 -8.983 8.267 1.00 33.83 C +ANISOU 498 C VAL B 40 5294 4769 2790 -336 -732 -271 C +ATOM 499 O VAL B 40 18.296 -10.101 8.688 1.00 33.54 O +ANISOU 499 O VAL B 40 5162 4698 2886 -254 -690 -306 O +ATOM 500 CB VAL B 40 19.574 -7.920 10.329 1.00 34.57 C +ANISOU 500 CB VAL B 40 5414 4875 2847 -433 -774 -96 C +ATOM 501 CG1 VAL B 40 20.975 -8.171 9.771 1.00 35.50 C +ANISOU 501 CG1 VAL B 40 5433 5128 2928 -499 -715 -56 C +ATOM 502 CG2 VAL B 40 19.550 -6.723 11.273 1.00 34.27 C +ANISOU 502 CG2 VAL B 40 5512 4788 2721 -506 -844 -20 C +ATOM 503 N MET B 41 19.092 -8.788 7.035 1.00 33.74 N +ANISOU 503 N MET B 41 5316 4828 2675 -397 -713 -302 N +ATOM 504 CA MET B 41 19.295 -9.887 6.112 1.00 34.95 C +ANISOU 504 CA MET B 41 5400 5018 2862 -360 -624 -394 C +ATOM 505 C MET B 41 20.802 -10.189 6.124 1.00 35.99 C +ANISOU 505 C MET B 41 5411 5275 2987 -385 -520 -358 C +ATOM 506 O MET B 41 21.593 -9.284 5.905 1.00 35.88 O +ANISOU 506 O MET B 41 5425 5361 2847 -497 -530 -291 O +ATOM 507 CB MET B 41 18.786 -9.507 4.703 1.00 35.35 C +ANISOU 507 CB MET B 41 5572 5075 2787 -423 -662 -458 C +ATOM 508 CG MET B 41 18.900 -10.612 3.695 1.00 37.50 C +ANISOU 508 CG MET B 41 5812 5371 3066 -401 -565 -570 C +ATOM 509 SD MET B 41 17.580 -11.839 3.886 1.00 42.28 S +ANISOU 509 SD MET B 41 6401 5842 3821 -292 -585 -650 S +ATOM 510 CE MET B 41 16.165 -10.851 3.397 1.00 40.51 C +ANISOU 510 CE MET B 41 6310 5561 3520 -347 -749 -629 C +ATOM 511 N GLN B 42 21.202 -11.416 6.472 1.00 36.92 N +ANISOU 511 N GLN B 42 5392 5388 3247 -284 -431 -386 N +ATOM 512 CA GLN B 42 22.621 -11.785 6.513 1.00 38.67 C +ANISOU 512 CA GLN B 42 5462 5733 3496 -275 -329 -347 C +ATOM 513 C GLN B 42 22.742 -13.266 6.200 1.00 39.57 C +ANISOU 513 C GLN B 42 5484 5804 3747 -134 -222 -449 C +ATOM 514 O GLN B 42 22.009 -14.055 6.778 1.00 39.34 O +ANISOU 514 O GLN B 42 5459 5643 3846 -50 -254 -473 O +ATOM 515 CB GLN B 42 23.257 -11.486 7.894 1.00 41.51 C +ANISOU 515 CB GLN B 42 5734 6122 3914 -300 -376 -199 C +ATOM 516 CG GLN B 42 24.733 -11.896 7.947 1.00 47.36 C +ANISOU 516 CG GLN B 42 6284 7010 4702 -286 -284 -136 C +ATOM 517 CD GLN B 42 25.473 -11.409 9.167 1.00 54.63 C +ANISOU 517 CD GLN B 42 7127 7990 5637 -365 -351 36 C +ATOM 518 NE2 GLN B 42 25.383 -10.120 9.445 1.00 54.77 N +ANISOU 518 NE2 GLN B 42 7277 8028 5505 -519 -446 115 N +ATOM 519 OE1 GLN B 42 26.137 -12.181 9.872 1.00 57.62 O +ANISOU 519 OE1 GLN B 42 7343 8389 6160 -295 -329 105 O +ATOM 520 N GLU B 43 23.646 -13.637 5.284 1.00 40.25 N +ANISOU 520 N GLU B 43 5497 5996 3798 -112 -92 -513 N +ATOM 521 CA GLU B 43 23.848 -15.022 4.874 1.00 41.04 C +ANISOU 521 CA GLU B 43 5534 6042 4017 37 29 -631 C +ATOM 522 C GLU B 43 22.565 -15.711 4.393 1.00 41.45 C +ANISOU 522 C GLU B 43 5739 5927 4085 72 -1 -756 C +ATOM 523 O GLU B 43 22.340 -16.874 4.716 1.00 42.25 O +ANISOU 523 O GLU B 43 5818 5901 4331 191 20 -806 O +ATOM 524 CB GLU B 43 24.544 -15.836 5.985 1.00 44.27 C +ANISOU 524 CB GLU B 43 5769 6424 4629 163 46 -549 C +ATOM 525 CG GLU B 43 26.002 -15.451 6.220 1.00 49.96 C +ANISOU 525 CG GLU B 43 6296 7334 5350 149 107 -438 C +ATOM 526 CD GLU B 43 26.520 -15.697 7.627 1.00 58.35 C +ANISOU 526 CD GLU B 43 7213 8387 6572 192 37 -280 C +ATOM 527 OE1 GLU B 43 26.329 -16.820 8.145 1.00 60.28 O +ANISOU 527 OE1 GLU B 43 7419 8490 6996 332 32 -299 O ATOM 528 OE2 GLU B 43 27.120 -14.767 8.214 1.00 61.34 O1- ANISOU 528 OE2 GLU B 43 7529 8891 6885 68 -25 -129 O1- -ATOM 529 N GLY B 44 21.716 -14.989 3.664 1.00 40.20 N -ANISOU 529 N GLY B 44 5734 5762 3777 -43 -70 -792 N -ATOM 530 CA GLY B 44 20.471 -15.549 3.149 1.00 39.12 C -ANISOU 530 CA GLY B 44 5735 5492 3637 -42 -119 -891 C -ATOM 531 C GLY B 44 19.357 -15.716 4.167 1.00 38.29 C -ANISOU 531 C GLY B 44 5645 5262 3641 -17 -246 -835 C -ATOM 532 O GLY B 44 18.279 -16.220 3.835 1.00 39.16 O -ANISOU 532 O GLY B 44 5847 5275 3759 -26 -299 -897 O -ATOM 533 N VAL B 45 19.584 -15.292 5.418 1.00 36.17 N -ANISOU 533 N VAL B 45 5289 5007 3446 -4 -297 -712 N -ATOM 534 CA VAL B 45 18.606 -15.438 6.483 1.00 34.16 C -ANISOU 534 CA VAL B 45 5035 4658 3285 12 -396 -658 C -ATOM 535 C VAL B 45 18.110 -14.051 6.937 1.00 33.31 C -ANISOU 535 C VAL B 45 4975 4586 3095 -65 -494 -572 C -ATOM 536 O VAL B 45 18.909 -13.102 7.084 1.00 31.91 O -ANISOU 536 O VAL B 45 4787 4496 2840 -118 -491 -502 O -ATOM 537 CB VAL B 45 19.210 -16.315 7.635 1.00 34.56 C -ANISOU 537 CB VAL B 45 4967 4665 3499 95 -371 -598 C -ATOM 538 CG1 VAL B 45 18.363 -16.279 8.912 1.00 35.50 C -ANISOU 538 CG1 VAL B 45 5081 4722 3687 76 -467 -518 C -ATOM 539 CG2 VAL B 45 19.410 -17.755 7.170 1.00 34.31 C -ANISOU 539 CG2 VAL B 45 4928 4545 3563 192 -296 -696 C -ATOM 540 N PHE B 46 16.775 -13.905 7.075 1.00 32.85 N -ANISOU 540 N PHE B 46 4976 4464 3043 -74 -580 -583 N -ATOM 541 CA PHE B 46 16.215 -12.637 7.528 1.00 33.30 C -ANISOU 541 CA PHE B 46 5082 4531 3039 -112 -665 -517 C -ATOM 542 C PHE B 46 15.946 -12.759 9.030 1.00 32.52 C -ANISOU 542 C PHE B 46 4922 4398 3037 -82 -682 -451 C -ATOM 543 O PHE B 46 15.323 -13.730 9.432 1.00 33.06 O -ANISOU 543 O PHE B 46 4945 4413 3201 -48 -683 -473 O -ATOM 544 CB PHE B 46 14.932 -12.287 6.751 1.00 33.24 C -ANISOU 544 CB PHE B 46 5156 4493 2982 -128 -749 -559 C -ATOM 545 CG PHE B 46 14.400 -10.919 7.117 1.00 34.24 C -ANISOU 545 CG PHE B 46 5340 4614 3053 -137 -833 -500 C -ATOM 546 CD1 PHE B 46 15.066 -9.771 6.722 1.00 35.07 C -ANISOU 546 CD1 PHE B 46 5533 4755 3037 -197 -859 -461 C -ATOM 547 CD2 PHE B 46 13.243 -10.783 7.864 1.00 34.57 C -ANISOU 547 CD2 PHE B 46 5356 4617 3164 -85 -884 -484 C -ATOM 548 CE1 PHE B 46 14.566 -8.510 7.035 1.00 35.78 C -ANISOU 548 CE1 PHE B 46 5708 4808 3078 -195 -945 -412 C -ATOM 549 CE2 PHE B 46 12.760 -9.526 8.194 1.00 35.31 C -ANISOU 549 CE2 PHE B 46 5511 4690 3217 -63 -948 -444 C -ATOM 550 CZ PHE B 46 13.414 -8.399 7.758 1.00 35.42 C -ANISOU 550 CZ PHE B 46 5637 4706 3112 -113 -985 -411 C -ATOM 551 N HIS B 47 16.479 -11.846 9.847 1.00 32.01 N -ANISOU 551 N HIS B 47 4869 4362 2930 -116 -695 -369 N -ATOM 552 CA HIS B 47 16.364 -11.838 11.304 1.00 31.51 C -ANISOU 552 CA HIS B 47 4772 4276 2924 -117 -705 -303 C -ATOM 553 C HIS B 47 15.542 -10.654 11.807 1.00 31.88 C -ANISOU 553 C HIS B 47 4908 4299 2907 -125 -757 -287 C -ATOM 554 O HIS B 47 15.871 -9.493 11.517 1.00 31.56 O -ANISOU 554 O HIS B 47 4966 4269 2758 -164 -789 -262 O -ATOM 555 CB HIS B 47 17.742 -11.760 11.977 1.00 31.22 C -ANISOU 555 CB HIS B 47 4689 4289 2884 -165 -679 -210 C -ATOM 556 CG HIS B 47 18.777 -12.714 11.469 1.00 33.24 C -ANISOU 556 CG HIS B 47 4844 4584 3203 -136 -617 -217 C -ATOM 557 CD2 HIS B 47 19.443 -13.700 12.123 1.00 34.11 C -ANISOU 557 CD2 HIS B 47 4846 4686 3430 -105 -591 -168 C -ATOM 558 ND1 HIS B 47 19.285 -12.615 10.182 1.00 34.64 N -ANISOU 558 ND1 HIS B 47 5030 4818 3314 -135 -572 -272 N -ATOM 559 CE1 HIS B 47 20.199 -13.568 10.076 1.00 34.95 C -ANISOU 559 CE1 HIS B 47 4956 4883 3440 -83 -503 -273 C -ATOM 560 NE2 HIS B 47 20.320 -14.254 11.213 1.00 35.12 N -ANISOU 560 NE2 HIS B 47 4902 4858 3582 -54 -520 -207 N -ATOM 561 N THR B 48 14.515 -10.932 12.630 1.00 31.52 N -ANISOU 561 N THR B 48 4834 4219 2924 -92 -762 -297 N -ATOM 562 CA THR B 48 13.727 -9.838 13.209 1.00 31.98 C -ANISOU 562 CA THR B 48 4966 4253 2932 -72 -788 -295 C -ATOM 563 C THR B 48 13.232 -10.227 14.625 1.00 31.87 C -ANISOU 563 C THR B 48 4905 4234 2971 -80 -753 -276 C -ATOM 564 O THR B 48 13.616 -11.282 15.148 1.00 31.32 O -ANISOU 564 O THR B 48 4758 4175 2969 -118 -730 -244 O -ATOM 565 CB THR B 48 12.619 -9.354 12.214 1.00 32.79 C -ANISOU 565 CB THR B 48 5099 4338 3023 -6 -840 -352 C -ATOM 566 CG2 THR B 48 11.529 -10.421 11.976 1.00 32.40 C -ANISOU 566 CG2 THR B 48 4941 4302 3069 31 -842 -397 C -ATOM 567 OG1 THR B 48 12.034 -8.182 12.769 1.00 33.76 O -ANISOU 567 OG1 THR B 48 5301 4424 3104 39 -859 -349 O -ATOM 568 N MET B 49 12.413 -9.363 15.259 1.00 31.96 N -ANISOU 568 N MET B 49 4970 4227 2947 -43 -746 -293 N -ATOM 569 CA MET B 49 11.825 -9.638 16.561 1.00 32.03 C -ANISOU 569 CA MET B 49 4941 4249 2980 -59 -697 -291 C -ATOM 570 C MET B 49 10.483 -10.344 16.361 1.00 32.53 C -ANISOU 570 C MET B 49 4883 4349 3129 -0 -689 -341 C -ATOM 571 O MET B 49 9.757 -10.050 15.409 1.00 33.21 O -ANISOU 571 O MET B 49 4951 4438 3232 77 -727 -382 O -ATOM 572 CB MET B 49 11.669 -8.330 17.349 1.00 32.17 C -ANISOU 572 CB MET B 49 5090 4230 2904 -46 -673 -298 C -ATOM 573 CG MET B 49 12.972 -7.534 17.419 1.00 34.94 C -ANISOU 573 CG MET B 49 5579 4545 3150 -132 -703 -237 C -ATOM 574 SD MET B 49 13.234 -6.633 18.962 1.00 39.87 S -ANISOU 574 SD MET B 49 6365 5128 3654 -217 -664 -211 S -ATOM 575 CE MET B 49 13.954 -7.898 19.957 1.00 32.37 C -ANISOU 575 CE MET B 49 5311 4241 2747 -357 -649 -122 C -ATOM 576 N TRP B 50 10.156 -11.284 17.244 1.00 32.34 N -ANISOU 576 N TRP B 50 4776 4360 3152 -56 -655 -324 N -ATOM 577 CA ATRP B 50 8.925 -12.038 17.157 0.50 33.32 C -ANISOU 577 CA ATRP B 50 4778 4537 3345 -40 -653 -354 C -ATOM 578 CA BTRP B 50 8.912 -12.046 17.160 0.50 32.47 C -ANISOU 578 CA BTRP B 50 4669 4431 3237 -41 -653 -353 C -ATOM 579 C TRP B 50 7.689 -11.147 17.223 1.00 33.05 C -ANISOU 579 C TRP B 50 4711 4547 3301 60 -625 -404 C -ATOM 580 O TRP B 50 6.729 -11.402 16.513 1.00 32.72 O -ANISOU 580 O TRP B 50 4573 4548 3311 107 -659 -426 O -ATOM 581 CB ATRP B 50 8.871 -13.106 18.256 0.50 34.03 C -ANISOU 581 CB ATRP B 50 4807 4658 3464 -150 -625 -312 C -ATOM 582 CB BTRP B 50 8.813 -13.139 18.255 0.50 31.94 C -ANISOU 582 CB BTRP B 50 4538 4396 3201 -150 -625 -313 C -ATOM 583 CG ATRP B 50 7.904 -14.189 17.921 0.50 35.80 C -ANISOU 583 CG ATRP B 50 4919 4926 3757 -176 -653 -323 C -ATOM 584 CG BTRP B 50 7.546 -13.945 18.169 0.50 32.07 C -ANISOU 584 CG BTRP B 50 4431 4482 3273 -166 -632 -331 C -ATOM 585 CD1ATRP B 50 8.146 -15.294 17.158 0.50 37.12 C -ANISOU 585 CD1ATRP B 50 5070 5050 3982 -209 -713 -313 C -ATOM 586 CD1BTRP B 50 6.303 -13.574 18.596 0.50 32.68 C -ANISOU 586 CD1BTRP B 50 4421 4653 3344 -133 -583 -362 C -ATOM 587 CD2ATRP B 50 6.513 -14.224 18.255 0.50 36.36 C -ANISOU 587 CD2ATRP B 50 4880 5096 3838 -171 -623 -345 C -ATOM 588 CD2BTRP B 50 7.400 -15.263 17.619 0.50 32.09 C -ANISOU 588 CD2BTRP B 50 4381 4471 3340 -226 -692 -317 C -ATOM 589 CE2ATRP B 50 5.978 -15.398 17.692 0.50 37.46 C -ANISOU 589 CE2ATRP B 50 4944 5253 4034 -232 -684 -334 C -ATOM 590 CE2BTRP B 50 6.037 -15.609 17.712 0.50 32.88 C -ANISOU 590 CE2BTRP B 50 4366 4668 3460 -250 -691 -327 C -ATOM 591 CE3ATRP B 50 5.677 -13.400 19.012 0.50 37.07 C -ANISOU 591 CE3ATRP B 50 4928 5267 3892 -124 -543 -376 C -ATOM 592 CE3BTRP B 50 8.283 -16.163 17.013 0.50 32.35 C -ANISOU 592 CE3BTRP B 50 4458 4419 3416 -254 -742 -300 C -ATOM 593 NE1ATRP B 50 6.994 -16.026 17.015 0.50 37.71 N -ANISOU 593 NE1ATRP B 50 5054 5183 4092 -250 -738 -323 N -ATOM 594 NE1BTRP B 50 5.394 -14.569 18.332 0.50 32.87 N -ANISOU 594 NE1BTRP B 50 4326 4743 3420 -187 -617 -354 N -ATOM 595 CZ2ATRP B 50 4.644 -15.756 17.851 0.50 38.27 C -ANISOU 595 CZ2ATRP B 50 4914 5470 4155 -268 -680 -335 C -ATOM 596 CZ2BTRP B 50 5.544 -16.834 17.253 0.50 33.41 C -ANISOU 596 CZ2BTRP B 50 4383 4738 3572 -333 -756 -313 C -ATOM 597 CZ3ATRP B 50 4.363 -13.775 19.194 0.50 38.25 C -ANISOU 597 CZ3ATRP B 50 4926 5537 4070 -137 -520 -386 C -ATOM 598 CZ3BTRP B 50 7.790 -17.375 16.561 0.50 33.27 C -ANISOU 598 CZ3BTRP B 50 4540 4518 3583 -312 -796 -302 C -ATOM 599 CH2ATRP B 50 3.859 -14.939 18.617 0.50 38.46 C -ANISOU 599 CH2ATRP B 50 4864 5597 4150 -217 -594 -357 C -ATOM 600 CH2BTRP B 50 6.434 -17.697 16.678 0.50 33.37 C -ANISOU 600 CH2BTRP B 50 4460 4619 3599 -364 -810 -304 C -ATOM 601 N HIS B 51 7.689 -10.137 18.111 1.00 33.52 N -ANISOU 601 N HIS B 51 4849 4592 3293 89 -563 -420 N -ATOM 602 CA HIS B 51 6.513 -9.267 18.238 1.00 33.76 C -ANISOU 602 CA HIS B 51 4845 4655 3329 217 -520 -478 C -ATOM 603 C HIS B 51 6.212 -8.466 16.953 1.00 34.21 C -ANISOU 603 C HIS B 51 4927 4666 3406 345 -601 -498 C -ATOM 604 O HIS B 51 5.100 -8.000 16.795 1.00 35.00 O -ANISOU 604 O HIS B 51 4946 4801 3550 467 -594 -532 O -ATOM 605 CB HIS B 51 6.601 -8.363 19.472 1.00 33.30 C -ANISOU 605 CB HIS B 51 4896 4572 3184 227 -423 -508 C -ATOM 606 CG HIS B 51 7.515 -7.195 19.317 1.00 34.26 C -ANISOU 606 CG HIS B 51 5225 4574 3220 248 -455 -506 C -ATOM 607 CD2 HIS B 51 7.273 -5.975 18.777 1.00 35.78 C -ANISOU 607 CD2 HIS B 51 5520 4685 3390 382 -485 -544 C -ATOM 608 ND1 HIS B 51 8.822 -7.230 19.783 1.00 35.37 N -ANISOU 608 ND1 HIS B 51 5490 4668 3279 109 -469 -447 N -ATOM 609 CE1 HIS B 51 9.327 -6.034 19.527 1.00 35.99 C -ANISOU 609 CE1 HIS B 51 5745 4651 3279 144 -503 -453 C -ATOM 610 NE2 HIS B 51 8.438 -5.254 18.893 1.00 36.42 N -ANISOU 610 NE2 HIS B 51 5804 4668 3364 307 -518 -512 N -ATOM 611 N VAL B 52 7.175 -8.328 16.034 1.00 33.98 N -ANISOU 611 N VAL B 52 4998 4566 3347 311 -680 -471 N -ATOM 612 CA VAL B 52 6.973 -7.618 14.785 1.00 34.44 C -ANISOU 612 CA VAL B 52 5101 4580 3404 393 -773 -476 C -ATOM 613 C VAL B 52 6.106 -8.425 13.803 1.00 35.91 C -ANISOU 613 C VAL B 52 5142 4832 3669 401 -838 -473 C -ATOM 614 O VAL B 52 5.122 -7.901 13.282 1.00 36.94 O -ANISOU 614 O VAL B 52 5218 4977 3840 504 -890 -481 O -ATOM 615 CB VAL B 52 8.338 -7.245 14.158 1.00 34.78 C -ANISOU 615 CB VAL B 52 5300 4551 3364 319 -824 -445 C -ATOM 616 CG1 VAL B 52 8.186 -6.776 12.692 1.00 35.39 C -ANISOU 616 CG1 VAL B 52 5420 4598 3427 354 -934 -441 C -ATOM 617 CG2 VAL B 52 9.071 -6.213 15.010 1.00 34.27 C -ANISOU 617 CG2 VAL B 52 5402 4416 3204 303 -791 -435 C -ATOM 618 N THR B 53 6.459 -9.693 13.547 1.00 35.63 N -ANISOU 618 N THR B 53 5052 4830 3657 291 -844 -459 N -ATOM 619 CA THR B 53 5.731 -10.508 12.561 1.00 35.81 C -ANISOU 619 CA THR B 53 4976 4899 3730 265 -916 -456 C -ATOM 620 C THR B 53 4.781 -11.533 13.144 1.00 36.80 C -ANISOU 620 C THR B 53 4944 5116 3921 220 -888 -450 C -ATOM 621 O THR B 53 3.974 -12.082 12.399 1.00 37.12 O -ANISOU 621 O THR B 53 4900 5208 3998 192 -958 -438 O -ATOM 622 CB THR B 53 6.732 -11.256 11.670 1.00 35.81 C -ANISOU 622 CB THR B 53 5053 4854 3698 170 -948 -457 C -ATOM 623 CG2 THR B 53 7.786 -10.332 11.071 1.00 35.09 C -ANISOU 623 CG2 THR B 53 5110 4698 3525 179 -969 -456 C -ATOM 624 OG1 THR B 53 7.367 -12.302 12.432 1.00 36.82 O -ANISOU 624 OG1 THR B 53 5164 4978 3850 93 -886 -450 O -ATOM 625 N LYS B 54 4.922 -11.844 14.441 1.00 37.29 N -ANISOU 625 N LYS B 54 4979 5205 3985 182 -797 -446 N -ATOM 626 CA LYS B 54 4.198 -12.917 15.137 1.00 38.86 C -ANISOU 626 CA LYS B 54 5048 5494 4224 94 -767 -428 C -ATOM 627 C LYS B 54 4.479 -14.304 14.485 1.00 39.02 C -ANISOU 627 C LYS B 54 5076 5484 4267 -26 -834 -410 C -ATOM 628 O LYS B 54 3.662 -15.206 14.578 1.00 39.71 O -ANISOU 628 O LYS B 54 5066 5639 4384 -109 -860 -390 O -ATOM 629 CB LYS B 54 2.691 -12.634 15.257 1.00 41.93 C -ANISOU 629 CB LYS B 54 5266 6008 4655 160 -759 -431 C -ATOM 630 CG LYS B 54 2.369 -11.290 15.887 1.00 49.09 C -ANISOU 630 CG LYS B 54 6175 6927 5549 309 -681 -466 C -ATOM 631 CD LYS B 54 2.799 -11.245 17.348 1.00 56.64 C -ANISOU 631 CD LYS B 54 7178 7890 6454 261 -557 -483 C -ATOM 632 CE LYS B 54 1.965 -10.300 18.190 1.00 61.98 C -ANISOU 632 CE LYS B 54 7794 8632 7124 388 -446 -532 C +ATOM 529 N GLY B 44 21.716 -14.989 3.664 1.00 40.20 N +ANISOU 529 N GLY B 44 5734 5762 3777 -43 -70 -792 N +ATOM 530 CA GLY B 44 20.471 -15.549 3.149 1.00 39.12 C +ANISOU 530 CA GLY B 44 5735 5492 3637 -42 -119 -891 C +ATOM 531 C GLY B 44 19.357 -15.716 4.167 1.00 38.29 C +ANISOU 531 C GLY B 44 5645 5262 3641 -17 -246 -835 C +ATOM 532 O GLY B 44 18.279 -16.220 3.835 1.00 39.16 O +ANISOU 532 O GLY B 44 5847 5275 3759 -26 -299 -897 O +ATOM 533 N VAL B 45 19.584 -15.292 5.418 1.00 36.17 N +ANISOU 533 N VAL B 45 5289 5007 3446 -4 -297 -712 N +ATOM 534 CA VAL B 45 18.606 -15.438 6.483 1.00 34.16 C +ANISOU 534 CA VAL B 45 5035 4658 3285 12 -396 -658 C +ATOM 535 C VAL B 45 18.110 -14.051 6.937 1.00 33.31 C +ANISOU 535 C VAL B 45 4975 4586 3095 -65 -494 -572 C +ATOM 536 O VAL B 45 18.909 -13.102 7.084 1.00 31.91 O +ANISOU 536 O VAL B 45 4787 4496 2840 -118 -491 -502 O +ATOM 537 CB VAL B 45 19.210 -16.315 7.635 1.00 34.56 C +ANISOU 537 CB VAL B 45 4967 4665 3499 95 -371 -598 C +ATOM 538 CG1 VAL B 45 18.363 -16.279 8.912 1.00 35.50 C +ANISOU 538 CG1 VAL B 45 5081 4722 3687 76 -467 -518 C +ATOM 539 CG2 VAL B 45 19.410 -17.755 7.170 1.00 34.31 C +ANISOU 539 CG2 VAL B 45 4928 4545 3563 192 -296 -696 C +ATOM 540 N PHE B 46 16.775 -13.905 7.075 1.00 32.85 N +ANISOU 540 N PHE B 46 4976 4464 3043 -74 -580 -583 N +ATOM 541 CA PHE B 46 16.215 -12.637 7.528 1.00 33.30 C +ANISOU 541 CA PHE B 46 5082 4531 3039 -112 -665 -517 C +ATOM 542 C PHE B 46 15.946 -12.759 9.030 1.00 32.52 C +ANISOU 542 C PHE B 46 4922 4398 3037 -82 -682 -451 C +ATOM 543 O PHE B 46 15.323 -13.730 9.432 1.00 33.06 O +ANISOU 543 O PHE B 46 4945 4413 3201 -48 -683 -473 O +ATOM 544 CB PHE B 46 14.932 -12.287 6.751 1.00 33.24 C +ANISOU 544 CB PHE B 46 5156 4493 2982 -128 -749 -559 C +ATOM 545 CG PHE B 46 14.400 -10.919 7.117 1.00 34.24 C +ANISOU 545 CG PHE B 46 5340 4614 3053 -137 -833 -500 C +ATOM 546 CD1 PHE B 46 15.066 -9.771 6.722 1.00 35.07 C +ANISOU 546 CD1 PHE B 46 5533 4755 3037 -197 -859 -461 C +ATOM 547 CD2 PHE B 46 13.243 -10.783 7.864 1.00 34.57 C +ANISOU 547 CD2 PHE B 46 5356 4617 3164 -85 -884 -484 C +ATOM 548 CE1 PHE B 46 14.566 -8.510 7.035 1.00 35.78 C +ANISOU 548 CE1 PHE B 46 5708 4808 3078 -195 -945 -412 C +ATOM 549 CE2 PHE B 46 12.760 -9.526 8.194 1.00 35.31 C +ANISOU 549 CE2 PHE B 46 5511 4690 3217 -63 -948 -444 C +ATOM 550 CZ PHE B 46 13.414 -8.399 7.758 1.00 35.42 C +ANISOU 550 CZ PHE B 46 5637 4706 3112 -113 -985 -411 C +ATOM 551 N HIS B 47 16.479 -11.846 9.847 1.00 32.01 N +ANISOU 551 N HIS B 47 4869 4362 2930 -116 -695 -369 N +ATOM 552 CA HIS B 47 16.364 -11.838 11.304 1.00 31.51 C +ANISOU 552 CA HIS B 47 4772 4276 2924 -117 -705 -303 C +ATOM 553 C HIS B 47 15.542 -10.654 11.807 1.00 31.88 C +ANISOU 553 C HIS B 47 4908 4299 2907 -125 -757 -287 C +ATOM 554 O HIS B 47 15.871 -9.493 11.517 1.00 31.56 O +ANISOU 554 O HIS B 47 4966 4269 2758 -164 -789 -262 O +ATOM 555 CB HIS B 47 17.742 -11.760 11.977 1.00 31.22 C +ANISOU 555 CB HIS B 47 4689 4289 2884 -165 -679 -210 C +ATOM 556 CG HIS B 47 18.777 -12.714 11.469 1.00 33.24 C +ANISOU 556 CG HIS B 47 4844 4584 3203 -136 -617 -217 C +ATOM 557 CD2 HIS B 47 19.443 -13.700 12.123 1.00 34.11 C +ANISOU 557 CD2 HIS B 47 4846 4686 3430 -105 -591 -168 C +ATOM 558 ND1 HIS B 47 19.285 -12.615 10.182 1.00 34.64 N +ANISOU 558 ND1 HIS B 47 5030 4818 3314 -135 -572 -272 N +ATOM 559 CE1 HIS B 47 20.199 -13.568 10.076 1.00 34.95 C +ANISOU 559 CE1 HIS B 47 4956 4883 3440 -83 -503 -273 C +ATOM 560 NE2 HIS B 47 20.320 -14.254 11.213 1.00 35.12 N +ANISOU 560 NE2 HIS B 47 4902 4858 3582 -54 -520 -207 N +ATOM 561 N THR B 48 14.515 -10.932 12.630 1.00 31.52 N +ANISOU 561 N THR B 48 4834 4219 2924 -92 -762 -297 N +ATOM 562 CA THR B 48 13.727 -9.838 13.209 1.00 31.98 C +ANISOU 562 CA THR B 48 4966 4253 2932 -72 -788 -295 C +ATOM 563 C THR B 48 13.232 -10.227 14.625 1.00 31.87 C +ANISOU 563 C THR B 48 4905 4234 2971 -80 -753 -276 C +ATOM 564 O THR B 48 13.616 -11.282 15.148 1.00 31.32 O +ANISOU 564 O THR B 48 4758 4175 2969 -118 -730 -244 O +ATOM 565 CB THR B 48 12.619 -9.354 12.214 1.00 32.79 C +ANISOU 565 CB THR B 48 5099 4338 3023 -6 -840 -352 C +ATOM 566 CG2 THR B 48 11.529 -10.421 11.976 1.00 32.40 C +ANISOU 566 CG2 THR B 48 4941 4302 3069 31 -842 -397 C +ATOM 567 OG1 THR B 48 12.034 -8.182 12.769 1.00 33.76 O +ANISOU 567 OG1 THR B 48 5301 4424 3104 39 -859 -349 O +ATOM 568 N MET B 49 12.413 -9.363 15.259 1.00 31.96 N +ANISOU 568 N MET B 49 4970 4227 2947 -43 -746 -293 N +ATOM 569 CA MET B 49 11.825 -9.638 16.561 1.00 32.03 C +ANISOU 569 CA MET B 49 4941 4249 2980 -59 -697 -291 C +ATOM 570 C MET B 49 10.483 -10.344 16.361 1.00 32.53 C +ANISOU 570 C MET B 49 4883 4349 3129 -0 -689 -341 C +ATOM 571 O MET B 49 9.757 -10.050 15.409 1.00 33.21 O +ANISOU 571 O MET B 49 4951 4438 3232 77 -727 -382 O +ATOM 572 CB MET B 49 11.669 -8.330 17.349 1.00 32.17 C +ANISOU 572 CB MET B 49 5090 4230 2904 -46 -673 -298 C +ATOM 573 CG MET B 49 12.972 -7.534 17.419 1.00 34.94 C +ANISOU 573 CG MET B 49 5579 4545 3150 -132 -703 -237 C +ATOM 574 SD MET B 49 13.234 -6.633 18.962 1.00 39.87 S +ANISOU 574 SD MET B 49 6365 5128 3654 -217 -664 -211 S +ATOM 575 CE MET B 49 13.954 -7.898 19.957 1.00 32.37 C +ANISOU 575 CE MET B 49 5311 4241 2747 -357 -649 -122 C +ATOM 576 N TRP B 50 10.156 -11.284 17.244 1.00 32.34 N +ANISOU 576 N TRP B 50 4776 4360 3152 -56 -655 -324 N +ATOM 577 CA ATRP B 50 8.925 -12.038 17.157 0.50 33.32 C +ANISOU 577 CA ATRP B 50 4778 4537 3345 -40 -653 -354 C +ATOM 578 CA BTRP B 50 8.912 -12.046 17.160 0.50 32.47 C +ANISOU 578 CA BTRP B 50 4669 4431 3237 -41 -653 -353 C +ATOM 579 C TRP B 50 7.689 -11.147 17.223 1.00 33.05 C +ANISOU 579 C TRP B 50 4711 4547 3301 60 -625 -404 C +ATOM 580 O TRP B 50 6.729 -11.402 16.513 1.00 32.72 O +ANISOU 580 O TRP B 50 4573 4548 3311 107 -659 -426 O +ATOM 581 CB ATRP B 50 8.871 -13.106 18.256 0.50 34.03 C +ANISOU 581 CB ATRP B 50 4807 4658 3464 -150 -625 -312 C +ATOM 582 CB BTRP B 50 8.813 -13.139 18.255 0.50 31.94 C +ANISOU 582 CB BTRP B 50 4538 4396 3201 -150 -625 -313 C +ATOM 583 CG ATRP B 50 7.904 -14.189 17.921 0.50 35.80 C +ANISOU 583 CG ATRP B 50 4919 4926 3757 -176 -653 -323 C +ATOM 584 CG BTRP B 50 7.546 -13.945 18.169 0.50 32.07 C +ANISOU 584 CG BTRP B 50 4431 4482 3273 -166 -632 -331 C +ATOM 585 CD1ATRP B 50 8.146 -15.294 17.158 0.50 37.12 C +ANISOU 585 CD1ATRP B 50 5070 5050 3982 -209 -713 -313 C +ATOM 586 CD1BTRP B 50 6.303 -13.574 18.596 0.50 32.68 C +ANISOU 586 CD1BTRP B 50 4421 4653 3344 -133 -583 -362 C +ATOM 587 CD2ATRP B 50 6.513 -14.224 18.255 0.50 36.36 C +ANISOU 587 CD2ATRP B 50 4880 5096 3838 -171 -623 -345 C +ATOM 588 CD2BTRP B 50 7.400 -15.263 17.619 0.50 32.09 C +ANISOU 588 CD2BTRP B 50 4381 4471 3340 -226 -692 -317 C +ATOM 589 CE2ATRP B 50 5.978 -15.398 17.692 0.50 37.46 C +ANISOU 589 CE2ATRP B 50 4944 5253 4034 -232 -684 -334 C +ATOM 590 CE2BTRP B 50 6.037 -15.609 17.712 0.50 32.88 C +ANISOU 590 CE2BTRP B 50 4366 4668 3460 -250 -691 -327 C +ATOM 591 CE3ATRP B 50 5.677 -13.400 19.012 0.50 37.07 C +ANISOU 591 CE3ATRP B 50 4928 5267 3892 -124 -543 -376 C +ATOM 592 CE3BTRP B 50 8.283 -16.163 17.013 0.50 32.35 C +ANISOU 592 CE3BTRP B 50 4458 4419 3416 -254 -742 -300 C +ATOM 593 NE1ATRP B 50 6.994 -16.026 17.015 0.50 37.71 N +ANISOU 593 NE1ATRP B 50 5054 5183 4092 -250 -738 -323 N +ATOM 594 NE1BTRP B 50 5.394 -14.569 18.332 0.50 32.87 N +ANISOU 594 NE1BTRP B 50 4326 4743 3420 -187 -617 -354 N +ATOM 595 CZ2ATRP B 50 4.644 -15.756 17.851 0.50 38.27 C +ANISOU 595 CZ2ATRP B 50 4914 5470 4155 -268 -680 -335 C +ATOM 596 CZ2BTRP B 50 5.544 -16.834 17.253 0.50 33.41 C +ANISOU 596 CZ2BTRP B 50 4383 4738 3572 -333 -756 -313 C +ATOM 597 CZ3ATRP B 50 4.363 -13.775 19.194 0.50 38.25 C +ANISOU 597 CZ3ATRP B 50 4926 5537 4070 -137 -520 -386 C +ATOM 598 CZ3BTRP B 50 7.790 -17.375 16.561 0.50 33.27 C +ANISOU 598 CZ3BTRP B 50 4540 4518 3583 -312 -796 -302 C +ATOM 599 CH2ATRP B 50 3.859 -14.939 18.617 0.50 38.46 C +ANISOU 599 CH2ATRP B 50 4864 5597 4150 -217 -594 -357 C +ATOM 600 CH2BTRP B 50 6.434 -17.697 16.678 0.50 33.37 C +ANISOU 600 CH2BTRP B 50 4460 4619 3599 -364 -810 -304 C +ATOM 601 N HIS B 51 7.689 -10.137 18.111 1.00 33.52 N +ANISOU 601 N HIS B 51 4849 4592 3293 89 -563 -420 N +ATOM 602 CA HIS B 51 6.513 -9.267 18.238 1.00 33.76 C +ANISOU 602 CA HIS B 51 4845 4655 3329 217 -520 -478 C +ATOM 603 C HIS B 51 6.212 -8.466 16.953 1.00 34.21 C +ANISOU 603 C HIS B 51 4927 4666 3406 345 -601 -498 C +ATOM 604 O HIS B 51 5.100 -8.000 16.795 1.00 35.00 O +ANISOU 604 O HIS B 51 4946 4801 3550 467 -594 -532 O +ATOM 605 CB HIS B 51 6.601 -8.363 19.472 1.00 33.30 C +ANISOU 605 CB HIS B 51 4896 4572 3184 227 -423 -508 C +ATOM 606 CG HIS B 51 7.515 -7.195 19.317 1.00 34.26 C +ANISOU 606 CG HIS B 51 5225 4574 3220 248 -455 -506 C +ATOM 607 CD2 HIS B 51 7.273 -5.975 18.777 1.00 35.78 C +ANISOU 607 CD2 HIS B 51 5520 4685 3390 382 -485 -544 C +ATOM 608 ND1 HIS B 51 8.822 -7.230 19.783 1.00 35.37 N +ANISOU 608 ND1 HIS B 51 5490 4668 3279 109 -469 -447 N +ATOM 609 CE1 HIS B 51 9.327 -6.034 19.527 1.00 35.99 C +ANISOU 609 CE1 HIS B 51 5745 4651 3279 144 -503 -453 C +ATOM 610 NE2 HIS B 51 8.438 -5.254 18.893 1.00 36.42 N +ANISOU 610 NE2 HIS B 51 5804 4668 3364 307 -518 -512 N +ATOM 611 N VAL B 52 7.175 -8.328 16.034 1.00 33.98 N +ANISOU 611 N VAL B 52 4998 4566 3347 311 -680 -471 N +ATOM 612 CA VAL B 52 6.973 -7.618 14.785 1.00 34.44 C +ANISOU 612 CA VAL B 52 5101 4580 3404 393 -773 -476 C +ATOM 613 C VAL B 52 6.106 -8.425 13.803 1.00 35.91 C +ANISOU 613 C VAL B 52 5142 4832 3669 401 -838 -473 C +ATOM 614 O VAL B 52 5.122 -7.901 13.282 1.00 36.94 O +ANISOU 614 O VAL B 52 5218 4977 3840 504 -890 -481 O +ATOM 615 CB VAL B 52 8.338 -7.245 14.158 1.00 34.78 C +ANISOU 615 CB VAL B 52 5300 4551 3364 319 -824 -445 C +ATOM 616 CG1 VAL B 52 8.186 -6.776 12.692 1.00 35.39 C +ANISOU 616 CG1 VAL B 52 5420 4598 3427 354 -934 -441 C +ATOM 617 CG2 VAL B 52 9.071 -6.213 15.010 1.00 34.27 C +ANISOU 617 CG2 VAL B 52 5402 4416 3204 303 -791 -435 C +ATOM 618 N THR B 53 6.459 -9.693 13.547 1.00 35.63 N +ANISOU 618 N THR B 53 5052 4830 3657 291 -844 -459 N +ATOM 619 CA THR B 53 5.731 -10.508 12.561 1.00 35.81 C +ANISOU 619 CA THR B 53 4976 4899 3730 265 -916 -456 C +ATOM 620 C THR B 53 4.781 -11.533 13.144 1.00 36.80 C +ANISOU 620 C THR B 53 4944 5116 3921 220 -888 -450 C +ATOM 621 O THR B 53 3.974 -12.082 12.399 1.00 37.12 O +ANISOU 621 O THR B 53 4900 5208 3998 192 -958 -438 O +ATOM 622 CB THR B 53 6.732 -11.256 11.670 1.00 35.81 C +ANISOU 622 CB THR B 53 5053 4854 3698 170 -948 -457 C +ATOM 623 CG2 THR B 53 7.786 -10.332 11.071 1.00 35.09 C +ANISOU 623 CG2 THR B 53 5110 4698 3525 179 -969 -456 C +ATOM 624 OG1 THR B 53 7.367 -12.302 12.432 1.00 36.82 O +ANISOU 624 OG1 THR B 53 5164 4978 3850 93 -886 -450 O +ATOM 625 N LYS B 54 4.922 -11.844 14.441 1.00 37.29 N +ANISOU 625 N LYS B 54 4979 5205 3985 182 -797 -446 N +ATOM 626 CA LYS B 54 4.198 -12.917 15.137 1.00 38.86 C +ANISOU 626 CA LYS B 54 5048 5494 4224 94 -767 -428 C +ATOM 627 C LYS B 54 4.479 -14.304 14.485 1.00 39.02 C +ANISOU 627 C LYS B 54 5076 5484 4267 -26 -834 -410 C +ATOM 628 O LYS B 54 3.662 -15.206 14.578 1.00 39.71 O +ANISOU 628 O LYS B 54 5066 5639 4384 -109 -860 -390 O +ATOM 629 CB LYS B 54 2.691 -12.634 15.257 1.00 41.93 C +ANISOU 629 CB LYS B 54 5266 6008 4655 160 -759 -431 C +ATOM 630 CG LYS B 54 2.369 -11.290 15.887 1.00 49.09 C +ANISOU 630 CG LYS B 54 6175 6927 5549 309 -681 -466 C +ATOM 631 CD LYS B 54 2.799 -11.245 17.348 1.00 56.64 C +ANISOU 631 CD LYS B 54 7178 7890 6454 261 -557 -483 C +ATOM 632 CE LYS B 54 1.965 -10.300 18.190 1.00 61.98 C +ANISOU 632 CE LYS B 54 7794 8632 7124 388 -446 -532 C ATOM 633 NZ LYS B 54 2.448 -10.241 19.605 1.00 64.52 N1+ ANISOU 633 NZ LYS B 54 8197 8953 7365 312 -324 -553 N1+ -ATOM 634 N GLY B 55 5.616 -14.443 13.808 1.00 39.29 N -ANISOU 634 N GLY B 55 5235 5416 4279 -37 -859 -421 N -ATOM 635 CA GLY B 55 5.969 -15.685 13.140 1.00 40.28 C -ANISOU 635 CA GLY B 55 5396 5485 4421 -122 -906 -424 C -ATOM 636 C GLY B 55 5.376 -15.854 11.755 1.00 40.87 C -ANISOU 636 C GLY B 55 5477 5565 4487 -135 -991 -446 C -ATOM 637 O GLY B 55 5.654 -16.857 11.109 1.00 41.94 O -ANISOU 637 O GLY B 55 5674 5640 4622 -207 -1025 -465 O -ATOM 638 N ALA B 56 4.591 -14.876 11.257 1.00 40.12 N -ANISOU 638 N ALA B 56 5336 5529 4381 -66 -1034 -442 N -ATOM 639 CA ALA B 56 3.958 -14.960 9.926 1.00 39.35 C -ANISOU 639 CA ALA B 56 5244 5444 4264 -97 -1139 -443 C -ATOM 640 C ALA B 56 4.957 -14.924 8.763 1.00 39.02 C -ANISOU 640 C ALA B 56 5361 5311 4156 -116 -1162 -483 C -ATOM 641 O ALA B 56 6.027 -14.350 8.903 1.00 38.61 O -ANISOU 641 O ALA B 56 5388 5208 4072 -66 -1105 -501 O -ATOM 642 CB ALA B 56 2.946 -13.835 9.757 1.00 39.11 C -ANISOU 642 CB ALA B 56 5116 5492 4253 -1 -1188 -412 C -ATOM 643 N ALA B 57 4.578 -15.477 7.604 1.00 38.88 N -ANISOU 643 N ALA B 57 5386 5284 4103 -202 -1245 -495 N -ATOM 644 CA ALA B 57 5.397 -15.465 6.391 1.00 40.02 C -ANISOU 644 CA ALA B 57 5685 5360 4163 -239 -1260 -544 C -ATOM 645 C ALA B 57 5.581 -14.038 5.860 1.00 40.90 C -ANISOU 645 C ALA B 57 5839 5481 4220 -172 -1298 -526 C -ATOM 646 O ALA B 57 4.736 -13.174 6.095 1.00 41.35 O -ANISOU 646 O ALA B 57 5810 5590 4312 -103 -1355 -475 O -ATOM 647 CB ALA B 57 4.746 -16.337 5.307 1.00 40.31 C -ANISOU 647 CB ALA B 57 5772 5390 4155 -369 -1352 -557 C -ATOM 648 N LEU B 58 6.689 -13.789 5.160 1.00 40.87 N -ANISOU 648 N LEU B 58 5967 5429 4132 -190 -1265 -567 N -ATOM 649 CA LEU B 58 6.989 -12.468 4.624 1.00 42.09 C -ANISOU 649 CA LEU B 58 6195 5584 4214 -159 -1311 -543 C -ATOM 650 C LEU B 58 7.143 -12.496 3.114 1.00 44.44 C -ANISOU 650 C LEU B 58 6619 5872 4394 -268 -1377 -569 C -ATOM 651 O LEU B 58 7.609 -13.470 2.545 1.00 44.53 O -ANISOU 651 O LEU B 58 6699 5862 4360 -349 -1327 -635 O -ATOM 652 CB LEU B 58 8.278 -11.901 5.258 1.00 41.44 C -ANISOU 652 CB LEU B 58 6157 5478 4108 -109 -1210 -551 C -ATOM 653 CG LEU B 58 8.263 -11.728 6.771 1.00 41.99 C -ANISOU 653 CG LEU B 58 6138 5551 4263 -25 -1144 -525 C -ATOM 654 CD1 LEU B 58 9.622 -11.297 7.279 1.00 42.10 C -ANISOU 654 CD1 LEU B 58 6212 5547 4239 -17 -1061 -521 C -ATOM 655 CD2 LEU B 58 7.193 -10.742 7.199 1.00 42.28 C -ANISOU 655 CD2 LEU B 58 6118 5606 4340 62 -1207 -480 C -ATOM 656 N ARG B 59 6.760 -11.419 2.468 1.00 46.02 N -ANISOU 656 N ARG B 59 6863 6081 4540 -271 -1491 -518 N -ATOM 657 CA ARG B 59 6.884 -11.271 1.032 1.00 48.36 C -ANISOU 657 CA ARG B 59 7295 6375 4704 -397 -1572 -526 C -ATOM 658 C ARG B 59 8.126 -10.384 0.732 1.00 50.33 C -ANISOU 658 C ARG B 59 7668 6613 4842 -413 -1525 -536 C -ATOM 659 O ARG B 59 8.484 -9.529 1.542 1.00 50.58 O -ANISOU 659 O ARG B 59 7680 6629 4907 -320 -1501 -501 O -ATOM 660 CB ARG B 59 5.591 -10.632 0.510 1.00 50.39 C -ANISOU 660 CB ARG B 59 7517 6652 4975 -404 -1760 -437 C -ATOM 661 CG ARG B 59 5.531 -10.427 -0.979 1.00 55.57 C -ANISOU 661 CG ARG B 59 8317 7308 5488 -558 -1882 -421 C -ATOM 662 CD ARG B 59 4.123 -10.115 -1.471 1.00 60.52 C -ANISOU 662 CD ARG B 59 8877 7965 6155 -580 -2085 -317 C -ATOM 663 NE ARG B 59 3.461 -9.040 -0.722 1.00 64.64 N -ANISOU 663 NE ARG B 59 9277 8480 6802 -402 -2155 -233 N -ATOM 664 CZ ARG B 59 3.630 -7.743 -0.960 1.00 68.14 C -ANISOU 664 CZ ARG B 59 9803 8873 7213 -348 -2244 -175 C +ATOM 634 N GLY B 55 5.616 -14.443 13.808 1.00 39.29 N +ANISOU 634 N GLY B 55 5235 5416 4279 -37 -859 -421 N +ATOM 635 CA GLY B 55 5.969 -15.685 13.140 1.00 40.28 C +ANISOU 635 CA GLY B 55 5396 5485 4421 -122 -906 -424 C +ATOM 636 C GLY B 55 5.376 -15.854 11.755 1.00 40.87 C +ANISOU 636 C GLY B 55 5477 5565 4487 -135 -991 -446 C +ATOM 637 O GLY B 55 5.654 -16.857 11.109 1.00 41.94 O +ANISOU 637 O GLY B 55 5674 5640 4622 -207 -1025 -465 O +ATOM 638 N ALA B 56 4.591 -14.876 11.257 1.00 40.12 N +ANISOU 638 N ALA B 56 5336 5529 4381 -66 -1034 -442 N +ATOM 639 CA ALA B 56 3.958 -14.960 9.926 1.00 39.35 C +ANISOU 639 CA ALA B 56 5244 5444 4264 -97 -1139 -443 C +ATOM 640 C ALA B 56 4.957 -14.924 8.763 1.00 39.02 C +ANISOU 640 C ALA B 56 5361 5311 4156 -116 -1162 -483 C +ATOM 641 O ALA B 56 6.027 -14.350 8.903 1.00 38.61 O +ANISOU 641 O ALA B 56 5388 5208 4072 -66 -1105 -501 O +ATOM 642 CB ALA B 56 2.946 -13.835 9.757 1.00 39.11 C +ANISOU 642 CB ALA B 56 5116 5492 4253 -1 -1188 -412 C +ATOM 643 N ALA B 57 4.578 -15.477 7.604 1.00 38.88 N +ANISOU 643 N ALA B 57 5386 5284 4103 -202 -1245 -495 N +ATOM 644 CA ALA B 57 5.397 -15.465 6.391 1.00 40.02 C +ANISOU 644 CA ALA B 57 5685 5360 4163 -239 -1260 -544 C +ATOM 645 C ALA B 57 5.581 -14.038 5.860 1.00 40.90 C +ANISOU 645 C ALA B 57 5839 5481 4220 -172 -1298 -526 C +ATOM 646 O ALA B 57 4.736 -13.174 6.095 1.00 41.35 O +ANISOU 646 O ALA B 57 5810 5590 4312 -103 -1355 -475 O +ATOM 647 CB ALA B 57 4.746 -16.337 5.307 1.00 40.31 C +ANISOU 647 CB ALA B 57 5772 5390 4155 -369 -1352 -557 C +ATOM 648 N LEU B 58 6.689 -13.789 5.160 1.00 40.87 N +ANISOU 648 N LEU B 58 5967 5429 4132 -190 -1265 -567 N +ATOM 649 CA LEU B 58 6.989 -12.468 4.624 1.00 42.09 C +ANISOU 649 CA LEU B 58 6195 5584 4214 -159 -1311 -543 C +ATOM 650 C LEU B 58 7.143 -12.496 3.114 1.00 44.44 C +ANISOU 650 C LEU B 58 6619 5872 4394 -268 -1377 -569 C +ATOM 651 O LEU B 58 7.609 -13.470 2.545 1.00 44.53 O +ANISOU 651 O LEU B 58 6699 5862 4360 -349 -1327 -635 O +ATOM 652 CB LEU B 58 8.278 -11.901 5.258 1.00 41.44 C +ANISOU 652 CB LEU B 58 6157 5478 4108 -109 -1210 -551 C +ATOM 653 CG LEU B 58 8.263 -11.728 6.771 1.00 41.99 C +ANISOU 653 CG LEU B 58 6138 5551 4263 -25 -1144 -525 C +ATOM 654 CD1 LEU B 58 9.622 -11.297 7.279 1.00 42.10 C +ANISOU 654 CD1 LEU B 58 6212 5547 4239 -17 -1061 -521 C +ATOM 655 CD2 LEU B 58 7.193 -10.742 7.199 1.00 42.28 C +ANISOU 655 CD2 LEU B 58 6118 5606 4340 62 -1207 -480 C +ATOM 656 N ARG B 59 6.760 -11.419 2.468 1.00 46.02 N +ANISOU 656 N ARG B 59 6863 6081 4540 -271 -1491 -518 N +ATOM 657 CA ARG B 59 6.884 -11.271 1.032 1.00 48.36 C +ANISOU 657 CA ARG B 59 7295 6375 4704 -397 -1572 -526 C +ATOM 658 C ARG B 59 8.126 -10.384 0.732 1.00 50.33 C +ANISOU 658 C ARG B 59 7668 6613 4842 -413 -1525 -536 C +ATOM 659 O ARG B 59 8.484 -9.529 1.542 1.00 50.58 O +ANISOU 659 O ARG B 59 7680 6629 4907 -320 -1501 -501 O +ATOM 660 CB ARG B 59 5.591 -10.632 0.510 1.00 50.39 C +ANISOU 660 CB ARG B 59 7517 6652 4975 -404 -1760 -437 C +ATOM 661 CG ARG B 59 5.531 -10.427 -0.979 1.00 55.57 C +ANISOU 661 CG ARG B 59 8317 7308 5488 -558 -1882 -421 C +ATOM 662 CD ARG B 59 4.123 -10.115 -1.471 1.00 60.52 C +ANISOU 662 CD ARG B 59 8877 7965 6155 -580 -2085 -317 C +ATOM 663 NE ARG B 59 3.461 -9.040 -0.722 1.00 64.64 N +ANISOU 663 NE ARG B 59 9277 8480 6802 -402 -2155 -233 N +ATOM 664 CZ ARG B 59 3.630 -7.743 -0.960 1.00 68.14 C +ANISOU 664 CZ ARG B 59 9803 8873 7213 -348 -2244 -175 C ATOM 665 NH1 ARG B 59 4.461 -7.338 -1.916 1.00 67.74 N1+ ANISOU 665 NH1 ARG B 59 9948 8791 7000 -481 -2279 -183 N1+ -ATOM 666 NH2 ARG B 59 2.972 -6.839 -0.241 1.00 68.76 N -ANISOU 666 NH2 ARG B 59 9779 8928 7417 -164 -2297 -114 N -ATOM 667 N SER B 60 8.825 -10.645 -0.381 1.00 51.41 N -ANISOU 667 N SER B 60 7935 6762 4838 -543 -1500 -589 N -ATOM 668 CA SER B 60 9.979 -9.848 -0.815 1.00 53.06 C -ANISOU 668 CA SER B 60 8255 6990 4915 -598 -1460 -592 C -ATOM 669 C SER B 60 9.900 -9.871 -2.332 1.00 55.20 C -ANISOU 669 C SER B 60 8672 7283 5021 -772 -1536 -610 C -ATOM 670 O SER B 60 10.199 -10.894 -2.940 1.00 55.87 O -ANISOU 670 O SER B 60 8802 7381 5043 -852 -1447 -703 O -ATOM 671 CB SER B 60 11.285 -10.476 -0.343 1.00 53.54 C -ANISOU 671 CB SER B 60 8287 7076 4980 -573 -1267 -666 C -ATOM 672 OG SER B 60 12.390 -9.783 -0.897 1.00 55.11 O -ANISOU 672 OG SER B 60 8579 7326 5034 -656 -1227 -664 O -ATOM 673 N GLY B 61 9.357 -8.812 -2.936 1.00 56.15 N -ANISOU 673 N GLY B 61 8869 7392 5074 -828 -1712 -520 N -ATOM 674 CA GLY B 61 9.078 -8.798 -4.370 1.00 57.22 C -ANISOU 674 CA GLY B 61 9148 7546 5050 -1016 -1823 -514 C -ATOM 675 C GLY B 61 7.934 -9.766 -4.585 1.00 58.71 C -ANISOU 675 C GLY B 61 9281 7724 5303 -1040 -1892 -522 C -ATOM 676 O GLY B 61 6.941 -9.707 -3.849 1.00 59.53 O -ANISOU 676 O GLY B 61 9244 7810 5565 -920 -1972 -456 O -ATOM 677 N GLU B 62 8.124 -10.760 -5.459 1.00 58.79 N -ANISOU 677 N GLU B 62 9391 7750 5196 -1187 -1832 -614 N -ATOM 678 CA GLU B 62 7.144 -11.843 -5.585 1.00 59.19 C -ANISOU 678 CA GLU B 62 9407 7783 5298 -1231 -1882 -630 C -ATOM 679 C GLU B 62 7.623 -13.156 -4.878 1.00 58.17 C -ANISOU 679 C GLU B 62 9223 7623 5254 -1151 -1684 -752 C -ATOM 680 O GLU B 62 6.954 -14.193 -4.956 1.00 58.58 O -ANISOU 680 O GLU B 62 9277 7648 5334 -1205 -1706 -781 O -ATOM 681 CB GLU B 62 6.718 -12.067 -7.043 1.00 63.81 C -ANISOU 681 CB GLU B 62 10167 8380 5699 -1468 -2005 -630 C -ATOM 682 CG GLU B 62 5.977 -10.862 -7.613 1.00 73.08 C -ANISOU 682 CG GLU B 62 11366 9569 6834 -1534 -2251 -474 C -ATOM 683 CD GLU B 62 4.777 -11.154 -8.498 1.00 84.22 C -ANISOU 683 CD GLU B 62 12820 10990 8188 -1708 -2465 -394 C -ATOM 684 OE1 GLU B 62 4.980 -11.503 -9.685 1.00 88.09 O -ANISOU 684 OE1 GLU B 62 13511 11490 8470 -1938 -2486 -441 O +ATOM 666 NH2 ARG B 59 2.972 -6.839 -0.241 1.00 68.76 N +ANISOU 666 NH2 ARG B 59 9779 8928 7417 -164 -2297 -114 N +ATOM 667 N SER B 60 8.825 -10.645 -0.381 1.00 51.41 N +ANISOU 667 N SER B 60 7935 6762 4838 -543 -1500 -589 N +ATOM 668 CA SER B 60 9.979 -9.848 -0.815 1.00 53.06 C +ANISOU 668 CA SER B 60 8255 6990 4915 -598 -1460 -592 C +ATOM 669 C SER B 60 9.900 -9.871 -2.332 1.00 55.20 C +ANISOU 669 C SER B 60 8672 7283 5021 -772 -1536 -610 C +ATOM 670 O SER B 60 10.199 -10.894 -2.940 1.00 55.87 O +ANISOU 670 O SER B 60 8802 7381 5043 -852 -1447 -703 O +ATOM 671 CB SER B 60 11.285 -10.476 -0.343 1.00 53.54 C +ANISOU 671 CB SER B 60 8287 7076 4980 -573 -1267 -666 C +ATOM 672 OG SER B 60 12.390 -9.783 -0.897 1.00 55.11 O +ANISOU 672 OG SER B 60 8579 7326 5034 -656 -1227 -664 O +ATOM 673 N GLY B 61 9.357 -8.812 -2.936 1.00 56.15 N +ANISOU 673 N GLY B 61 8869 7392 5074 -828 -1712 -520 N +ATOM 674 CA GLY B 61 9.078 -8.798 -4.370 1.00 57.22 C +ANISOU 674 CA GLY B 61 9148 7546 5050 -1016 -1823 -514 C +ATOM 675 C GLY B 61 7.934 -9.766 -4.585 1.00 58.71 C +ANISOU 675 C GLY B 61 9281 7724 5303 -1040 -1892 -522 C +ATOM 676 O GLY B 61 6.941 -9.707 -3.849 1.00 59.53 O +ANISOU 676 O GLY B 61 9244 7810 5565 -920 -1972 -456 O +ATOM 677 N GLU B 62 8.124 -10.760 -5.459 1.00 58.79 N +ANISOU 677 N GLU B 62 9391 7750 5196 -1187 -1832 -614 N +ATOM 678 CA GLU B 62 7.144 -11.843 -5.585 1.00 59.19 C +ANISOU 678 CA GLU B 62 9407 7783 5298 -1231 -1882 -630 C +ATOM 679 C GLU B 62 7.623 -13.156 -4.878 1.00 58.17 C +ANISOU 679 C GLU B 62 9223 7623 5254 -1151 -1684 -752 C +ATOM 680 O GLU B 62 6.954 -14.193 -4.956 1.00 58.58 O +ANISOU 680 O GLU B 62 9277 7648 5334 -1205 -1706 -781 O +ATOM 681 CB GLU B 62 6.718 -12.067 -7.043 1.00 63.81 C +ANISOU 681 CB GLU B 62 10167 8380 5699 -1468 -2005 -630 C +ATOM 682 CG GLU B 62 5.977 -10.862 -7.613 1.00 73.08 C +ANISOU 682 CG GLU B 62 11366 9569 6834 -1534 -2251 -474 C +ATOM 683 CD GLU B 62 4.777 -11.154 -8.498 1.00 84.22 C +ANISOU 683 CD GLU B 62 12820 10990 8188 -1708 -2465 -394 C +ATOM 684 OE1 GLU B 62 4.980 -11.503 -9.685 1.00 88.09 O +ANISOU 684 OE1 GLU B 62 13511 11490 8470 -1938 -2486 -441 O ATOM 685 OE2 GLU B 62 3.632 -11.015 -8.010 1.00 86.83 O1- ANISOU 685 OE2 GLU B 62 12984 11332 8677 -1624 -2612 -278 O1- -ATOM 686 N GLY B 63 8.735 -13.076 -4.140 1.00 56.65 N -ANISOU 686 N GLY B 63 8981 7432 5109 -1028 -1512 -804 N -ATOM 687 CA GLY B 63 9.281 -14.197 -3.392 1.00 55.66 C -ANISOU 687 CA GLY B 63 8798 7269 5083 -933 -1341 -898 C -ATOM 688 C GLY B 63 8.667 -14.331 -2.010 1.00 53.97 C -ANISOU 688 C GLY B 63 8404 7035 5066 -788 -1361 -834 C -ATOM 689 O GLY B 63 8.051 -13.390 -1.498 1.00 54.19 O -ANISOU 689 O GLY B 63 8339 7089 5161 -724 -1464 -730 O -ATOM 690 N ARG B 64 8.813 -15.508 -1.403 1.00 51.81 N -ANISOU 690 N ARG B 64 8092 6712 4882 -739 -1262 -897 N -ATOM 691 CA ARG B 64 8.264 -15.761 -0.084 1.00 50.29 C -ANISOU 691 CA ARG B 64 7741 6509 4858 -632 -1271 -841 C -ATOM 692 C ARG B 64 9.375 -16.137 0.906 1.00 48.19 C -ANISOU 692 C ARG B 64 7417 6213 4679 -512 -1112 -880 C -ATOM 693 O ARG B 64 10.275 -16.923 0.589 1.00 48.42 O -ANISOU 693 O ARG B 64 7518 6198 4680 -511 -994 -975 O -ATOM 694 CB ARG B 64 7.198 -16.867 -0.155 1.00 51.93 C -ANISOU 694 CB ARG B 64 7949 6683 5100 -714 -1346 -843 C -ATOM 695 CG ARG B 64 6.412 -17.088 1.136 1.00 55.32 C -ANISOU 695 CG ARG B 64 8205 7132 5682 -643 -1378 -768 C -ATOM 696 CD ARG B 64 5.336 -18.145 0.952 1.00 59.32 C -ANISOU 696 CD ARG B 64 8719 7624 6196 -766 -1470 -756 C -ATOM 697 NE ARG B 64 4.658 -18.463 2.212 1.00 62.65 N -ANISOU 697 NE ARG B 64 8976 8080 6749 -720 -1481 -691 N -ATOM 698 CZ ARG B 64 3.348 -18.667 2.331 1.00 65.36 C -ANISOU 698 CZ ARG B 64 9215 8497 7123 -800 -1601 -609 C +ATOM 686 N GLY B 63 8.735 -13.076 -4.140 1.00 56.65 N +ANISOU 686 N GLY B 63 8981 7432 5109 -1028 -1512 -804 N +ATOM 687 CA GLY B 63 9.281 -14.197 -3.392 1.00 55.66 C +ANISOU 687 CA GLY B 63 8798 7269 5083 -933 -1341 -898 C +ATOM 688 C GLY B 63 8.667 -14.331 -2.010 1.00 53.97 C +ANISOU 688 C GLY B 63 8404 7035 5066 -788 -1361 -834 C +ATOM 689 O GLY B 63 8.051 -13.390 -1.498 1.00 54.19 O +ANISOU 689 O GLY B 63 8339 7089 5161 -724 -1464 -730 O +ATOM 690 N ARG B 64 8.813 -15.508 -1.403 1.00 51.81 N +ANISOU 690 N ARG B 64 8092 6712 4882 -739 -1262 -897 N +ATOM 691 CA ARG B 64 8.264 -15.761 -0.084 1.00 50.29 C +ANISOU 691 CA ARG B 64 7741 6509 4858 -632 -1271 -841 C +ATOM 692 C ARG B 64 9.375 -16.137 0.906 1.00 48.19 C +ANISOU 692 C ARG B 64 7417 6213 4679 -512 -1112 -880 C +ATOM 693 O ARG B 64 10.275 -16.923 0.589 1.00 48.42 O +ANISOU 693 O ARG B 64 7518 6198 4680 -511 -994 -975 O +ATOM 694 CB ARG B 64 7.198 -16.867 -0.155 1.00 51.93 C +ANISOU 694 CB ARG B 64 7949 6683 5100 -714 -1346 -843 C +ATOM 695 CG ARG B 64 6.412 -17.088 1.136 1.00 55.32 C +ANISOU 695 CG ARG B 64 8205 7132 5682 -643 -1378 -768 C +ATOM 696 CD ARG B 64 5.336 -18.145 0.952 1.00 59.32 C +ANISOU 696 CD ARG B 64 8719 7624 6196 -766 -1470 -756 C +ATOM 697 NE ARG B 64 4.658 -18.463 2.212 1.00 62.65 N +ANISOU 697 NE ARG B 64 8976 8080 6749 -720 -1481 -691 N +ATOM 698 CZ ARG B 64 3.348 -18.667 2.331 1.00 65.36 C +ANISOU 698 CZ ARG B 64 9215 8497 7123 -800 -1601 -609 C ATOM 699 NH1 ARG B 64 2.556 -18.596 1.263 1.00 64.69 N1+ ANISOU 699 NH1 ARG B 64 9175 8449 6956 -930 -1740 -573 N1+ -ATOM 700 NH2 ARG B 64 2.820 -18.953 3.515 1.00 65.22 N -ANISOU 700 NH2 ARG B 64 9044 8526 7210 -765 -1588 -556 N -ATOM 701 N LEU B 65 9.312 -15.567 2.102 1.00 45.59 N -ANISOU 701 N LEU B 65 6959 5910 4455 -410 -1111 -806 N -ATOM 702 CA LEU B 65 10.245 -15.888 3.157 1.00 43.93 C -ANISOU 702 CA LEU B 65 6683 5679 4332 -316 -993 -814 C -ATOM 703 C LEU B 65 9.424 -16.609 4.223 1.00 42.29 C -ANISOU 703 C LEU B 65 6375 5445 4249 -292 -1020 -776 C -ATOM 704 O LEU B 65 8.512 -16.025 4.798 1.00 42.23 O -ANISOU 704 O LEU B 65 6278 5485 4282 -274 -1092 -705 O -ATOM 705 CB LEU B 65 10.892 -14.626 3.734 1.00 44.29 C -ANISOU 705 CB LEU B 65 6685 5774 4368 -253 -970 -753 C -ATOM 706 CG LEU B 65 11.471 -13.620 2.737 1.00 46.61 C -ANISOU 706 CG LEU B 65 7077 6111 4522 -306 -984 -756 C -ATOM 707 CD1 LEU B 65 12.093 -12.475 3.464 1.00 47.49 C -ANISOU 707 CD1 LEU B 65 7160 6254 4630 -259 -972 -689 C -ATOM 708 CD2 LEU B 65 12.525 -14.260 1.854 1.00 47.42 C -ANISOU 708 CD2 LEU B 65 7254 6220 4544 -351 -874 -849 C -ATOM 709 N ASP B 66 9.701 -17.890 4.441 1.00 40.67 N -ANISOU 709 N ASP B 66 6191 5165 4097 -297 -968 -825 N -ATOM 710 CA ASP B 66 8.989 -18.676 5.429 1.00 40.31 C -ANISOU 710 CA ASP B 66 6069 5093 4152 -306 -1001 -783 C -ATOM 711 C ASP B 66 9.794 -18.731 6.730 1.00 39.20 C -ANISOU 711 C ASP B 66 5848 4939 4106 -221 -924 -744 C -ATOM 712 O ASP B 66 11.033 -18.790 6.697 1.00 39.44 O -ANISOU 712 O ASP B 66 5903 4940 4142 -161 -837 -774 O -ATOM 713 CB ASP B 66 8.751 -20.091 4.893 1.00 42.60 C -ANISOU 713 CB ASP B 66 6465 5284 4438 -385 -1017 -849 C -ATOM 714 CG ASP B 66 7.900 -20.123 3.642 1.00 49.71 C -ANISOU 714 CG ASP B 66 7459 6198 5232 -505 -1109 -876 C -ATOM 715 OD1 ASP B 66 6.837 -19.475 3.633 1.00 51.08 O -ANISOU 715 OD1 ASP B 66 7552 6462 5394 -549 -1212 -801 O +ATOM 700 NH2 ARG B 64 2.820 -18.953 3.515 1.00 65.22 N +ANISOU 700 NH2 ARG B 64 9044 8526 7210 -765 -1588 -556 N +ATOM 701 N LEU B 65 9.312 -15.567 2.102 1.00 45.59 N +ANISOU 701 N LEU B 65 6959 5910 4455 -410 -1111 -806 N +ATOM 702 CA LEU B 65 10.245 -15.888 3.157 1.00 43.93 C +ANISOU 702 CA LEU B 65 6683 5679 4332 -316 -993 -814 C +ATOM 703 C LEU B 65 9.424 -16.609 4.223 1.00 42.29 C +ANISOU 703 C LEU B 65 6375 5445 4249 -292 -1020 -776 C +ATOM 704 O LEU B 65 8.512 -16.025 4.798 1.00 42.23 O +ANISOU 704 O LEU B 65 6278 5485 4282 -274 -1092 -705 O +ATOM 705 CB LEU B 65 10.892 -14.626 3.734 1.00 44.29 C +ANISOU 705 CB LEU B 65 6685 5774 4368 -253 -970 -753 C +ATOM 706 CG LEU B 65 11.471 -13.620 2.737 1.00 46.61 C +ANISOU 706 CG LEU B 65 7077 6111 4522 -306 -984 -756 C +ATOM 707 CD1 LEU B 65 12.093 -12.475 3.464 1.00 47.49 C +ANISOU 707 CD1 LEU B 65 7160 6254 4630 -259 -972 -689 C +ATOM 708 CD2 LEU B 65 12.525 -14.260 1.854 1.00 47.42 C +ANISOU 708 CD2 LEU B 65 7254 6220 4544 -351 -874 -849 C +ATOM 709 N ASP B 66 9.701 -17.890 4.441 1.00 40.67 N +ANISOU 709 N ASP B 66 6191 5165 4097 -297 -968 -825 N +ATOM 710 CA ASP B 66 8.989 -18.676 5.429 1.00 40.31 C +ANISOU 710 CA ASP B 66 6069 5093 4152 -306 -1001 -783 C +ATOM 711 C ASP B 66 9.794 -18.731 6.730 1.00 39.20 C +ANISOU 711 C ASP B 66 5848 4939 4106 -221 -924 -744 C +ATOM 712 O ASP B 66 11.033 -18.790 6.697 1.00 39.44 O +ANISOU 712 O ASP B 66 5903 4940 4142 -161 -837 -774 O +ATOM 713 CB ASP B 66 8.751 -20.091 4.893 1.00 42.60 C +ANISOU 713 CB ASP B 66 6465 5284 4438 -385 -1017 -849 C +ATOM 714 CG ASP B 66 7.900 -20.123 3.642 1.00 49.71 C +ANISOU 714 CG ASP B 66 7459 6198 5232 -505 -1109 -876 C +ATOM 715 OD1 ASP B 66 6.837 -19.475 3.633 1.00 51.08 O +ANISOU 715 OD1 ASP B 66 7552 6462 5394 -549 -1212 -801 O ATOM 716 OD2 ASP B 66 8.300 -20.796 2.672 1.00 52.91 O1- ANISOU 716 OD2 ASP B 66 8018 6522 5562 -554 -1076 -972 O1- -ATOM 717 N PRO B 67 9.105 -18.735 7.891 1.00 37.64 N -ANISOU 717 N PRO B 67 5549 4774 3977 -226 -957 -672 N -ATOM 718 CA PRO B 67 9.829 -18.831 9.171 1.00 36.86 C -ANISOU 718 CA PRO B 67 5390 4660 3953 -177 -900 -624 C -ATOM 719 C PRO B 67 10.626 -20.138 9.284 1.00 36.66 C -ANISOU 719 C PRO B 67 5415 4520 3993 -168 -864 -653 C -ATOM 720 O PRO B 67 10.224 -21.170 8.735 1.00 37.13 O -ANISOU 720 O PRO B 67 5551 4499 4056 -219 -898 -702 O -ATOM 721 CB PRO B 67 8.702 -18.777 10.213 1.00 37.61 C -ANISOU 721 CB PRO B 67 5388 4818 4086 -219 -944 -558 C -ATOM 722 CG PRO B 67 7.472 -19.219 9.476 1.00 37.92 C -ANISOU 722 CG PRO B 67 5431 4877 4100 -301 -1027 -574 C -ATOM 723 CD PRO B 67 7.641 -18.711 8.086 1.00 36.61 C -ANISOU 723 CD PRO B 67 5348 4708 3854 -289 -1044 -628 C -ATOM 724 N TYR B 68 11.762 -20.094 9.967 1.00 35.41 N -ANISOU 724 N TYR B 68 5223 4343 3886 -103 -805 -620 N -ATOM 725 CA TYR B 68 12.597 -21.268 10.166 1.00 35.11 C -ANISOU 725 CA TYR B 68 5212 4191 3938 -63 -777 -632 C -ATOM 726 C TYR B 68 12.744 -21.570 11.674 1.00 34.04 C -ANISOU 726 C TYR B 68 5006 4038 3889 -80 -805 -526 C -ATOM 727 O TYR B 68 12.624 -22.713 12.078 1.00 34.59 O -ANISOU 727 O TYR B 68 5106 4004 4031 -108 -847 -510 O -ATOM 728 CB TYR B 68 13.970 -21.056 9.513 1.00 35.33 C -ANISOU 728 CB TYR B 68 5247 4218 3959 34 -683 -677 C -ATOM 729 CG TYR B 68 14.912 -22.243 9.618 1.00 36.68 C -ANISOU 729 CG TYR B 68 5431 4267 4239 117 -642 -698 C -ATOM 730 CD1 TYR B 68 15.628 -22.491 10.786 1.00 37.66 C -ANISOU 730 CD1 TYR B 68 5469 4370 4470 156 -653 -597 C -ATOM 731 CD2 TYR B 68 15.147 -23.066 8.526 1.00 37.65 C -ANISOU 731 CD2 TYR B 68 5656 4293 4354 164 -591 -819 C -ATOM 732 CE1 TYR B 68 16.490 -23.578 10.889 1.00 38.53 C -ANISOU 732 CE1 TYR B 68 5581 4357 4702 255 -629 -604 C -ATOM 733 CE2 TYR B 68 16.028 -24.138 8.607 1.00 38.66 C -ANISOU 733 CE2 TYR B 68 5798 4292 4598 275 -545 -847 C -ATOM 734 CZ TYR B 68 16.714 -24.377 9.786 1.00 39.63 C -ANISOU 734 CZ TYR B 68 5818 4392 4849 331 -568 -735 C -ATOM 735 OH TYR B 68 17.600 -25.428 9.855 1.00 41.02 O -ANISOU 735 OH TYR B 68 5997 4433 5157 461 -535 -752 O -ATOM 736 N TRP B 69 13.025 -20.563 12.482 1.00 32.92 N -ANISOU 736 N TRP B 69 4791 3991 3727 -80 -789 -453 N -ATOM 737 CA TRP B 69 13.177 -20.710 13.927 1.00 32.91 C -ANISOU 737 CA TRP B 69 4736 3991 3777 -123 -816 -349 C -ATOM 738 C TRP B 69 12.524 -19.502 14.610 1.00 33.85 C -ANISOU 738 C TRP B 69 4815 4227 3819 -171 -813 -310 C -ATOM 739 O TRP B 69 12.598 -18.378 14.098 1.00 33.50 O -ANISOU 739 O TRP B 69 4779 4248 3702 -134 -783 -339 O -ATOM 740 CB TRP B 69 14.676 -20.826 14.350 1.00 32.42 C -ANISOU 740 CB TRP B 69 4636 3900 3782 -62 -788 -288 C -ATOM 741 CG TRP B 69 14.916 -20.633 15.839 1.00 33.44 C -ANISOU 741 CG TRP B 69 4718 4057 3930 -132 -824 -162 C -ATOM 742 CD1 TRP B 69 14.798 -21.582 16.817 1.00 34.74 C -ANISOU 742 CD1 TRP B 69 4882 4150 4167 -197 -889 -85 C -ATOM 743 CD2 TRP B 69 15.191 -19.387 16.519 1.00 33.31 C -ANISOU 743 CD2 TRP B 69 4678 4144 3836 -172 -806 -101 C -ATOM 744 CE2 TRP B 69 15.245 -19.666 17.901 1.00 34.13 C -ANISOU 744 CE2 TRP B 69 4765 4240 3962 -266 -852 7 C -ATOM 745 CE3 TRP B 69 15.394 -18.065 16.089 1.00 33.62 C -ANISOU 745 CE3 TRP B 69 4728 4270 3775 -152 -762 -126 C -ATOM 746 NE1 TRP B 69 15.027 -21.014 18.056 1.00 34.80 N -ANISOU 746 NE1 TRP B 69 4857 4222 4142 -282 -907 21 N -ATOM 747 CZ2 TRP B 69 15.507 -18.673 18.852 1.00 34.60 C -ANISOU 747 CZ2 TRP B 69 4827 4378 3944 -340 -847 81 C -ATOM 748 CZ3 TRP B 69 15.647 -17.081 17.032 1.00 34.30 C -ANISOU 748 CZ3 TRP B 69 4823 4418 3791 -217 -763 -51 C -ATOM 749 CH2 TRP B 69 15.723 -17.389 18.391 1.00 34.62 C -ANISOU 749 CH2 TRP B 69 4853 4451 3852 -309 -799 46 C -ATOM 750 N GLY B 70 11.966 -19.725 15.794 1.00 34.33 N -ANISOU 750 N GLY B 70 4845 4307 3892 -254 -840 -245 N -ATOM 751 CA GLY B 70 11.392 -18.622 16.561 1.00 35.16 C -ANISOU 751 CA GLY B 70 4921 4515 3923 -289 -814 -221 C -ATOM 752 C GLY B 70 11.216 -18.976 18.016 1.00 34.80 C -ANISOU 752 C GLY B 70 4853 4485 3884 -395 -828 -138 C -ATOM 753 O GLY B 70 11.119 -20.164 18.351 1.00 34.27 O -ANISOU 753 O GLY B 70 4787 4355 3877 -462 -880 -101 O -ATOM 754 N ASP B 71 11.139 -17.956 18.870 1.00 34.08 N -ANISOU 754 N ASP B 71 4761 4467 3719 -422 -786 -112 N -ATOM 755 CA ASP B 71 10.975 -18.109 20.306 1.00 34.73 C -ANISOU 755 CA ASP B 71 4840 4582 3772 -543 -785 -40 C -ATOM 756 C ASP B 71 10.387 -16.829 20.900 1.00 34.75 C -ANISOU 756 C ASP B 71 4854 4679 3672 -544 -709 -71 C -ATOM 757 O ASP B 71 10.999 -15.757 20.823 1.00 35.12 O -ANISOU 757 O ASP B 71 4958 4722 3664 -492 -681 -79 O -ATOM 758 CB ASP B 71 12.314 -18.475 20.972 1.00 38.08 C -ANISOU 758 CB ASP B 71 5294 4942 4231 -592 -828 64 C -ATOM 759 CG ASP B 71 12.183 -18.979 22.393 1.00 45.11 C -ANISOU 759 CG ASP B 71 6195 5847 5101 -752 -858 158 C -ATOM 760 OD1 ASP B 71 11.941 -18.161 23.289 1.00 46.98 O -ANISOU 760 OD1 ASP B 71 6460 6157 5233 -825 -809 169 O +ATOM 717 N PRO B 67 9.105 -18.735 7.891 1.00 37.64 N +ANISOU 717 N PRO B 67 5549 4774 3977 -226 -957 -672 N +ATOM 718 CA PRO B 67 9.829 -18.831 9.171 1.00 36.86 C +ANISOU 718 CA PRO B 67 5390 4660 3953 -177 -900 -624 C +ATOM 719 C PRO B 67 10.626 -20.138 9.284 1.00 36.66 C +ANISOU 719 C PRO B 67 5415 4520 3993 -168 -864 -653 C +ATOM 720 O PRO B 67 10.224 -21.170 8.735 1.00 37.13 O +ANISOU 720 O PRO B 67 5551 4499 4056 -219 -898 -702 O +ATOM 721 CB PRO B 67 8.702 -18.777 10.213 1.00 37.61 C +ANISOU 721 CB PRO B 67 5388 4818 4086 -219 -944 -558 C +ATOM 722 CG PRO B 67 7.472 -19.219 9.476 1.00 37.92 C +ANISOU 722 CG PRO B 67 5431 4877 4100 -301 -1027 -574 C +ATOM 723 CD PRO B 67 7.641 -18.711 8.086 1.00 36.61 C +ANISOU 723 CD PRO B 67 5348 4708 3854 -289 -1044 -628 C +ATOM 724 N TYR B 68 11.762 -20.094 9.967 1.00 35.41 N +ANISOU 724 N TYR B 68 5223 4343 3886 -103 -805 -620 N +ATOM 725 CA TYR B 68 12.597 -21.268 10.166 1.00 35.11 C +ANISOU 725 CA TYR B 68 5212 4191 3938 -63 -777 -632 C +ATOM 726 C TYR B 68 12.744 -21.570 11.674 1.00 34.04 C +ANISOU 726 C TYR B 68 5006 4038 3889 -80 -805 -526 C +ATOM 727 O TYR B 68 12.624 -22.713 12.078 1.00 34.59 O +ANISOU 727 O TYR B 68 5106 4004 4031 -108 -847 -510 O +ATOM 728 CB TYR B 68 13.970 -21.056 9.513 1.00 35.33 C +ANISOU 728 CB TYR B 68 5247 4218 3959 34 -683 -677 C +ATOM 729 CG TYR B 68 14.912 -22.243 9.618 1.00 36.68 C +ANISOU 729 CG TYR B 68 5431 4267 4239 117 -642 -698 C +ATOM 730 CD1 TYR B 68 15.628 -22.491 10.786 1.00 37.66 C +ANISOU 730 CD1 TYR B 68 5469 4370 4470 156 -653 -597 C +ATOM 731 CD2 TYR B 68 15.147 -23.066 8.526 1.00 37.65 C +ANISOU 731 CD2 TYR B 68 5656 4293 4354 164 -591 -819 C +ATOM 732 CE1 TYR B 68 16.490 -23.578 10.889 1.00 38.53 C +ANISOU 732 CE1 TYR B 68 5581 4357 4702 255 -629 -604 C +ATOM 733 CE2 TYR B 68 16.028 -24.138 8.607 1.00 38.66 C +ANISOU 733 CE2 TYR B 68 5798 4292 4598 275 -545 -847 C +ATOM 734 CZ TYR B 68 16.714 -24.377 9.786 1.00 39.63 C +ANISOU 734 CZ TYR B 68 5818 4392 4849 331 -568 -735 C +ATOM 735 OH TYR B 68 17.600 -25.428 9.855 1.00 41.02 O +ANISOU 735 OH TYR B 68 5997 4433 5157 461 -535 -752 O +ATOM 736 N TRP B 69 13.025 -20.563 12.482 1.00 32.92 N +ANISOU 736 N TRP B 69 4791 3991 3727 -80 -789 -453 N +ATOM 737 CA TRP B 69 13.177 -20.710 13.927 1.00 32.91 C +ANISOU 737 CA TRP B 69 4736 3991 3777 -123 -816 -349 C +ATOM 738 C TRP B 69 12.524 -19.502 14.610 1.00 33.85 C +ANISOU 738 C TRP B 69 4815 4227 3819 -171 -813 -310 C +ATOM 739 O TRP B 69 12.598 -18.378 14.098 1.00 33.50 O +ANISOU 739 O TRP B 69 4779 4248 3702 -134 -783 -339 O +ATOM 740 CB TRP B 69 14.676 -20.826 14.350 1.00 32.42 C +ANISOU 740 CB TRP B 69 4636 3900 3782 -62 -788 -288 C +ATOM 741 CG TRP B 69 14.916 -20.633 15.839 1.00 33.44 C +ANISOU 741 CG TRP B 69 4718 4057 3930 -132 -824 -162 C +ATOM 742 CD1 TRP B 69 14.798 -21.582 16.817 1.00 34.74 C +ANISOU 742 CD1 TRP B 69 4882 4150 4167 -197 -889 -85 C +ATOM 743 CD2 TRP B 69 15.191 -19.387 16.519 1.00 33.31 C +ANISOU 743 CD2 TRP B 69 4678 4144 3836 -172 -806 -101 C +ATOM 744 CE2 TRP B 69 15.245 -19.666 17.901 1.00 34.13 C +ANISOU 744 CE2 TRP B 69 4765 4240 3962 -266 -852 7 C +ATOM 745 CE3 TRP B 69 15.394 -18.065 16.089 1.00 33.62 C +ANISOU 745 CE3 TRP B 69 4728 4270 3775 -152 -762 -126 C +ATOM 746 NE1 TRP B 69 15.027 -21.014 18.056 1.00 34.80 N +ANISOU 746 NE1 TRP B 69 4857 4222 4142 -282 -907 21 N +ATOM 747 CZ2 TRP B 69 15.507 -18.673 18.852 1.00 34.60 C +ANISOU 747 CZ2 TRP B 69 4827 4378 3944 -340 -847 81 C +ATOM 748 CZ3 TRP B 69 15.647 -17.081 17.032 1.00 34.30 C +ANISOU 748 CZ3 TRP B 69 4823 4418 3791 -217 -763 -51 C +ATOM 749 CH2 TRP B 69 15.723 -17.389 18.391 1.00 34.62 C +ANISOU 749 CH2 TRP B 69 4853 4451 3852 -309 -799 46 C +ATOM 750 N GLY B 70 11.966 -19.725 15.794 1.00 34.33 N +ANISOU 750 N GLY B 70 4845 4307 3892 -254 -840 -245 N +ATOM 751 CA GLY B 70 11.392 -18.622 16.561 1.00 35.16 C +ANISOU 751 CA GLY B 70 4921 4515 3923 -289 -814 -221 C +ATOM 752 C GLY B 70 11.216 -18.976 18.016 1.00 34.80 C +ANISOU 752 C GLY B 70 4853 4485 3884 -395 -828 -138 C +ATOM 753 O GLY B 70 11.119 -20.164 18.351 1.00 34.27 O +ANISOU 753 O GLY B 70 4787 4355 3877 -462 -880 -101 O +ATOM 754 N ASP B 71 11.139 -17.956 18.870 1.00 34.08 N +ANISOU 754 N ASP B 71 4761 4467 3719 -422 -786 -112 N +ATOM 755 CA ASP B 71 10.975 -18.109 20.306 1.00 34.73 C +ANISOU 755 CA ASP B 71 4840 4582 3772 -543 -785 -40 C +ATOM 756 C ASP B 71 10.387 -16.829 20.900 1.00 34.75 C +ANISOU 756 C ASP B 71 4854 4679 3672 -544 -709 -71 C +ATOM 757 O ASP B 71 10.999 -15.757 20.823 1.00 35.12 O +ANISOU 757 O ASP B 71 4958 4722 3664 -492 -681 -79 O +ATOM 758 CB ASP B 71 12.314 -18.475 20.972 1.00 38.08 C +ANISOU 758 CB ASP B 71 5294 4942 4231 -592 -828 64 C +ATOM 759 CG ASP B 71 12.183 -18.979 22.393 1.00 45.11 C +ANISOU 759 CG ASP B 71 6195 5847 5101 -752 -858 158 C +ATOM 760 OD1 ASP B 71 11.941 -18.161 23.289 1.00 46.98 O +ANISOU 760 OD1 ASP B 71 6460 6157 5233 -825 -809 169 O ATOM 761 OD2 ASP B 71 12.307 -20.195 22.600 1.00 49.25 O1- ANISOU 761 OD2 ASP B 71 6713 6297 5702 -810 -935 218 O1- -ATOM 762 N VAL B 72 9.190 -16.940 21.484 1.00 34.81 N -ANISOU 762 N VAL B 72 4810 4769 3648 -603 -674 -90 N -ATOM 763 CA VAL B 72 8.453 -15.831 22.105 1.00 35.54 C -ANISOU 763 CA VAL B 72 4900 4953 3650 -586 -580 -139 C -ATOM 764 C VAL B 72 9.212 -15.240 23.323 1.00 36.60 C -ANISOU 764 C VAL B 72 5135 5079 3692 -674 -544 -89 C -ATOM 765 O VAL B 72 9.270 -14.013 23.459 1.00 36.66 O -ANISOU 765 O VAL B 72 5215 5092 3622 -612 -483 -135 O -ATOM 766 CB VAL B 72 7.006 -16.291 22.453 1.00 35.80 C -ANISOU 766 CB VAL B 72 4821 5102 3679 -640 -543 -164 C -ATOM 767 CG1 VAL B 72 6.376 -15.453 23.564 1.00 36.05 C -ANISOU 767 CG1 VAL B 72 4849 5236 3612 -665 -425 -198 C -ATOM 768 CG2 VAL B 72 6.131 -16.306 21.210 1.00 35.68 C -ANISOU 768 CG2 VAL B 72 4717 5119 3722 -531 -567 -223 C -ATOM 769 N LYS B 73 9.840 -16.094 24.160 1.00 36.60 N -ANISOU 769 N LYS B 73 5159 5050 3698 -822 -598 12 N -ATOM 770 CA LYS B 73 10.574 -15.593 25.330 1.00 36.54 C -ANISOU 770 CA LYS B 73 5253 5038 3591 -940 -584 77 C -ATOM 771 C LYS B 73 11.819 -14.773 24.952 1.00 36.21 C -ANISOU 771 C LYS B 73 5295 4933 3533 -884 -613 105 C -ATOM 772 O LYS B 73 12.059 -13.710 25.526 1.00 36.39 O -ANISOU 772 O LYS B 73 5425 4963 3438 -917 -567 97 O -ATOM 773 CB LYS B 73 10.914 -16.719 26.318 1.00 38.03 C -ANISOU 773 CB LYS B 73 5445 5214 3792 -1129 -659 198 C -ATOM 774 CG LYS B 73 11.484 -16.158 27.625 1.00 41.64 C -ANISOU 774 CG LYS B 73 6016 5686 4118 -1287 -645 269 C -ATOM 775 CD LYS B 73 11.612 -17.214 28.699 1.00 44.58 C -ANISOU 775 CD LYS B 73 6399 6061 4479 -1501 -721 392 C -ATOM 776 CE LYS B 73 12.335 -16.645 29.889 1.00 49.08 C -ANISOU 776 CE LYS B 73 7096 6637 4914 -1673 -730 478 C +ATOM 762 N VAL B 72 9.190 -16.940 21.484 1.00 34.81 N +ANISOU 762 N VAL B 72 4810 4769 3648 -603 -674 -90 N +ATOM 763 CA VAL B 72 8.453 -15.831 22.105 1.00 35.54 C +ANISOU 763 CA VAL B 72 4900 4953 3650 -586 -580 -139 C +ATOM 764 C VAL B 72 9.212 -15.240 23.323 1.00 36.60 C +ANISOU 764 C VAL B 72 5135 5079 3692 -674 -544 -89 C +ATOM 765 O VAL B 72 9.270 -14.013 23.459 1.00 36.66 O +ANISOU 765 O VAL B 72 5215 5092 3622 -612 -483 -135 O +ATOM 766 CB VAL B 72 7.006 -16.291 22.453 1.00 35.80 C +ANISOU 766 CB VAL B 72 4821 5102 3679 -640 -543 -164 C +ATOM 767 CG1 VAL B 72 6.376 -15.453 23.564 1.00 36.05 C +ANISOU 767 CG1 VAL B 72 4849 5236 3612 -665 -425 -198 C +ATOM 768 CG2 VAL B 72 6.131 -16.306 21.210 1.00 35.68 C +ANISOU 768 CG2 VAL B 72 4717 5119 3722 -531 -567 -223 C +ATOM 769 N LYS B 73 9.840 -16.094 24.160 1.00 36.60 N +ANISOU 769 N LYS B 73 5159 5050 3698 -822 -598 12 N +ATOM 770 CA LYS B 73 10.574 -15.593 25.330 1.00 36.54 C +ANISOU 770 CA LYS B 73 5253 5038 3591 -940 -584 77 C +ATOM 771 C LYS B 73 11.819 -14.773 24.952 1.00 36.21 C +ANISOU 771 C LYS B 73 5295 4933 3533 -884 -613 105 C +ATOM 772 O LYS B 73 12.059 -13.710 25.526 1.00 36.39 O +ANISOU 772 O LYS B 73 5425 4963 3438 -917 -567 97 O +ATOM 773 CB LYS B 73 10.914 -16.719 26.318 1.00 38.03 C +ANISOU 773 CB LYS B 73 5445 5214 3792 -1129 -659 198 C +ATOM 774 CG LYS B 73 11.484 -16.158 27.625 1.00 41.64 C +ANISOU 774 CG LYS B 73 6016 5686 4118 -1287 -645 269 C +ATOM 775 CD LYS B 73 11.612 -17.214 28.699 1.00 44.58 C +ANISOU 775 CD LYS B 73 6399 6061 4479 -1501 -721 392 C +ATOM 776 CE LYS B 73 12.335 -16.645 29.889 1.00 49.08 C +ANISOU 776 CE LYS B 73 7096 6637 4914 -1673 -730 478 C ATOM 777 NZ LYS B 73 12.407 -17.630 30.997 1.00 52.74 N1+ ANISOU 777 NZ LYS B 73 7584 7109 5348 -1909 -815 608 N1+ -ATOM 778 N GLN B 74 12.592 -15.244 23.967 1.00 35.66 N -ANISOU 778 N GLN B 74 5182 4802 3566 -805 -685 134 N -ATOM 779 CA GLN B 74 13.732 -14.461 23.463 1.00 34.93 C -ANISOU 779 CA GLN B 74 5141 4677 3454 -754 -706 159 C -ATOM 780 C GLN B 74 13.232 -13.270 22.605 1.00 34.35 C -ANISOU 780 C GLN B 74 5111 4614 3326 -624 -648 47 C -ATOM 781 O GLN B 74 13.956 -12.301 22.463 1.00 34.99 O -ANISOU 781 O GLN B 74 5277 4680 3336 -621 -653 62 O -ATOM 782 CB GLN B 74 14.692 -15.333 22.628 1.00 37.08 C -ANISOU 782 CB GLN B 74 5337 4899 3852 -696 -776 210 C -ATOM 783 CG GLN B 74 15.229 -16.563 23.364 1.00 42.71 C -ANISOU 783 CG GLN B 74 6008 5573 4648 -793 -855 328 C -ATOM 784 CD GLN B 74 16.200 -17.376 22.521 1.00 48.38 C -ANISOU 784 CD GLN B 74 6649 6230 5504 -698 -908 364 C -ATOM 785 NE2 GLN B 74 16.156 -18.692 22.666 1.00 48.24 N -ANISOU 785 NE2 GLN B 74 6589 6141 5599 -707 -970 405 N -ATOM 786 OE1 GLN B 74 17.017 -16.837 21.753 1.00 50.95 O -ANISOU 786 OE1 GLN B 74 6958 6570 5830 -617 -893 355 O -ATOM 787 N ASP B 75 11.978 -13.338 22.090 1.00 34.23 N -ANISOU 787 N ASP B 75 5039 4627 3341 -534 -607 -51 N -ATOM 788 CA ASP B 75 11.289 -12.390 21.216 1.00 34.19 C -ANISOU 788 CA ASP B 75 5050 4628 3315 -398 -573 -148 C -ATOM 789 C ASP B 75 12.060 -12.271 19.917 1.00 33.16 C -ANISOU 789 C ASP B 75 4926 4455 3217 -326 -625 -150 C -ATOM 790 O ASP B 75 12.291 -11.168 19.432 1.00 32.98 O -ANISOU 790 O ASP B 75 4989 4413 3130 -272 -626 -176 O -ATOM 791 CB ASP B 75 11.083 -11.009 21.888 1.00 36.07 C -ANISOU 791 CB ASP B 75 5410 4862 3431 -389 -510 -186 C -ATOM 792 CG ASP B 75 10.265 -10.045 21.055 1.00 38.52 C -ANISOU 792 CG ASP B 75 5737 5164 3736 -231 -489 -280 C -ATOM 793 OD1 ASP B 75 9.264 -10.483 20.462 1.00 39.34 O -ANISOU 793 OD1 ASP B 75 5720 5309 3917 -153 -487 -325 O +ATOM 778 N GLN B 74 12.592 -15.244 23.967 1.00 35.66 N +ANISOU 778 N GLN B 74 5182 4802 3566 -805 -685 134 N +ATOM 779 CA GLN B 74 13.732 -14.461 23.463 1.00 34.93 C +ANISOU 779 CA GLN B 74 5141 4677 3454 -754 -706 159 C +ATOM 780 C GLN B 74 13.232 -13.270 22.605 1.00 34.35 C +ANISOU 780 C GLN B 74 5111 4614 3326 -624 -648 47 C +ATOM 781 O GLN B 74 13.956 -12.301 22.463 1.00 34.99 O +ANISOU 781 O GLN B 74 5277 4680 3336 -621 -653 62 O +ATOM 782 CB GLN B 74 14.692 -15.333 22.628 1.00 37.08 C +ANISOU 782 CB GLN B 74 5337 4899 3852 -696 -776 210 C +ATOM 783 CG GLN B 74 15.229 -16.563 23.364 1.00 42.71 C +ANISOU 783 CG GLN B 74 6008 5573 4648 -793 -855 328 C +ATOM 784 CD GLN B 74 16.200 -17.376 22.521 1.00 48.38 C +ANISOU 784 CD GLN B 74 6649 6230 5504 -698 -908 364 C +ATOM 785 NE2 GLN B 74 16.156 -18.692 22.666 1.00 48.24 N +ANISOU 785 NE2 GLN B 74 6589 6141 5599 -707 -970 405 N +ATOM 786 OE1 GLN B 74 17.017 -16.837 21.753 1.00 50.95 O +ANISOU 786 OE1 GLN B 74 6958 6570 5830 -617 -893 355 O +ATOM 787 N ASP B 75 11.978 -13.338 22.090 1.00 34.23 N +ANISOU 787 N ASP B 75 5039 4627 3341 -534 -607 -51 N +ATOM 788 CA ASP B 75 11.289 -12.390 21.216 1.00 34.19 C +ANISOU 788 CA ASP B 75 5050 4628 3315 -398 -573 -148 C +ATOM 789 C ASP B 75 12.060 -12.271 19.917 1.00 33.16 C +ANISOU 789 C ASP B 75 4926 4455 3217 -326 -625 -150 C +ATOM 790 O ASP B 75 12.291 -11.168 19.432 1.00 32.98 O +ANISOU 790 O ASP B 75 4989 4413 3130 -272 -626 -176 O +ATOM 791 CB ASP B 75 11.083 -11.009 21.888 1.00 36.07 C +ANISOU 791 CB ASP B 75 5410 4862 3431 -389 -510 -186 C +ATOM 792 CG ASP B 75 10.265 -10.045 21.055 1.00 38.52 C +ANISOU 792 CG ASP B 75 5737 5164 3736 -231 -489 -280 C +ATOM 793 OD1 ASP B 75 9.264 -10.483 20.462 1.00 39.34 O +ANISOU 793 OD1 ASP B 75 5720 5309 3917 -153 -487 -325 O ATOM 794 OD2 ASP B 75 10.632 -8.848 20.994 1.00 41.09 O1- ANISOU 794 OD2 ASP B 75 6203 5432 3978 -197 -486 -296 O1- -ATOM 795 N LEU B 76 12.482 -13.412 19.358 1.00 32.00 N -ANISOU 795 N LEU B 76 4704 4290 3163 -329 -667 -124 N -ATOM 796 CA LEU B 76 13.249 -13.432 18.119 1.00 31.53 C -ANISOU 796 CA LEU B 76 4644 4206 3130 -268 -696 -135 C -ATOM 797 C LEU B 76 12.663 -14.410 17.110 1.00 31.19 C -ANISOU 797 C LEU B 76 4534 4146 3170 -213 -714 -193 C -ATOM 798 O LEU B 76 12.014 -15.397 17.485 1.00 31.69 O -ANISOU 798 O LEU B 76 4544 4205 3292 -249 -724 -191 O -ATOM 799 CB LEU B 76 14.710 -13.822 18.408 1.00 31.17 C -ANISOU 799 CB LEU B 76 4588 4146 3109 -323 -720 -42 C -ATOM 800 CG LEU B 76 15.525 -12.815 19.180 1.00 32.82 C -ANISOU 800 CG LEU B 76 4876 4376 3220 -402 -724 33 C -ATOM 801 CD1 LEU B 76 16.900 -13.358 19.447 1.00 33.37 C -ANISOU 801 CD1 LEU B 76 4891 4451 3335 -456 -762 144 C -ATOM 802 CD2 LEU B 76 15.616 -11.477 18.403 1.00 33.41 C -ANISOU 802 CD2 LEU B 76 5044 4457 3192 -361 -717 -13 C -ATOM 803 N VAL B 77 12.953 -14.170 15.819 1.00 30.58 N -ANISOU 803 N VAL B 77 4477 4059 3082 -149 -722 -240 N -ATOM 804 CA VAL B 77 12.523 -15.054 14.732 1.00 30.17 C -ANISOU 804 CA VAL B 77 4396 3984 3084 -115 -741 -301 C -ATOM 805 C VAL B 77 13.520 -14.932 13.557 1.00 30.64 C -ANISOU 805 C VAL B 77 4489 4031 3120 -78 -730 -329 C -ATOM 806 O VAL B 77 14.049 -13.848 13.305 1.00 31.03 O -ANISOU 806 O VAL B 77 4586 4114 3090 -75 -725 -317 O -ATOM 807 CB VAL B 77 11.033 -14.796 14.318 1.00 30.12 C -ANISOU 807 CB VAL B 77 4372 4008 3064 -92 -763 -356 C -ATOM 808 CG1 VAL B 77 10.787 -13.323 13.951 1.00 30.28 C -ANISOU 808 CG1 VAL B 77 4445 4055 3006 -39 -768 -375 C -ATOM 809 CG2 VAL B 77 10.585 -15.726 13.181 1.00 30.63 C -ANISOU 809 CG2 VAL B 77 4428 4047 3164 -91 -799 -409 C -ATOM 810 N SER B 78 13.797 -16.047 12.861 1.00 30.54 N -ANISOU 810 N SER B 78 4462 3975 3168 -59 -724 -369 N -ATOM 811 CA SER B 78 14.644 -16.079 11.663 1.00 30.73 C -ANISOU 811 CA SER B 78 4512 4001 3164 -22 -689 -417 C -ATOM 812 C SER B 78 13.863 -16.725 10.497 1.00 31.27 C -ANISOU 812 C SER B 78 4625 4030 3226 -17 -705 -512 C -ATOM 813 O SER B 78 12.963 -17.555 10.705 1.00 31.02 O -ANISOU 813 O SER B 78 4586 3952 3247 -39 -741 -526 O -ATOM 814 CB SER B 78 15.982 -16.786 11.918 1.00 31.29 C -ANISOU 814 CB SER B 78 4529 4051 3308 8 -645 -381 C -ATOM 815 OG SER B 78 15.877 -18.202 11.907 1.00 31.82 O -ANISOU 815 OG SER B 78 4586 4024 3480 41 -647 -411 O -ATOM 816 N TYR B 79 14.187 -16.312 9.268 1.00 31.43 N -ANISOU 816 N TYR B 79 4701 4076 3165 -11 -683 -570 N -ATOM 817 CA TYR B 79 13.495 -16.748 8.071 1.00 32.42 C -ANISOU 817 CA TYR B 79 4895 4174 3250 -34 -706 -656 C -ATOM 818 C TYR B 79 14.497 -17.331 7.078 1.00 33.11 C -ANISOU 818 C TYR B 79 5026 4242 3314 -11 -624 -734 C -ATOM 819 O TYR B 79 15.583 -16.766 6.926 1.00 32.64 O -ANISOU 819 O TYR B 79 4945 4245 3212 7 -563 -719 O -ATOM 820 CB TYR B 79 12.779 -15.528 7.432 1.00 32.73 C -ANISOU 820 CB TYR B 79 4980 4270 3185 -70 -769 -651 C -ATOM 821 CG TYR B 79 11.544 -15.070 8.180 1.00 33.68 C -ANISOU 821 CG TYR B 79 5053 4408 3336 -69 -842 -601 C -ATOM 822 CD1 TYR B 79 11.646 -14.269 9.312 1.00 34.76 C -ANISOU 822 CD1 TYR B 79 5151 4570 3487 -42 -833 -536 C -ATOM 823 CD2 TYR B 79 10.275 -15.448 7.763 1.00 34.84 C -ANISOU 823 CD2 TYR B 79 5193 4552 3492 -102 -912 -619 C -ATOM 824 CE1 TYR B 79 10.517 -13.850 10.004 1.00 35.45 C -ANISOU 824 CE1 TYR B 79 5189 4681 3601 -25 -873 -508 C -ATOM 825 CE2 TYR B 79 9.142 -15.068 8.467 1.00 35.32 C -ANISOU 825 CE2 TYR B 79 5176 4653 3591 -91 -962 -573 C -ATOM 826 CZ TYR B 79 9.265 -14.243 9.571 1.00 36.02 C -ANISOU 826 CZ TYR B 79 5224 4766 3695 -40 -932 -526 C -ATOM 827 OH TYR B 79 8.139 -13.856 10.257 1.00 36.27 O -ANISOU 827 OH TYR B 79 5174 4846 3761 -13 -956 -497 O -ATOM 828 N CYS B 80 14.144 -18.457 6.416 1.00 33.86 N -ANISOU 828 N CYS B 80 5185 4254 3424 -18 -618 -818 N -ATOM 829 CA CYS B 80 14.955 -19.145 5.385 1.00 35.09 C -ANISOU 829 CA CYS B 80 5409 4373 3551 13 -522 -925 C -ATOM 830 C CYS B 80 16.092 -20.001 5.943 1.00 35.25 C -ANISOU 830 C CYS B 80 5362 4338 3692 123 -434 -927 C -ATOM 831 O CYS B 80 16.664 -20.814 5.206 1.00 37.01 O -ANISOU 831 O CYS B 80 5640 4502 3922 180 -344 -1030 O -ATOM 832 CB CYS B 80 15.480 -18.171 4.327 1.00 37.67 C -ANISOU 832 CB CYS B 80 5777 4803 3732 -26 -477 -960 C -ATOM 833 SG CYS B 80 14.217 -17.062 3.624 1.00 46.76 S -ANISOU 833 SG CYS B 80 7008 6008 4750 -145 -607 -935 S -ATOM 834 N GLY B 81 16.425 -19.825 7.210 1.00 33.56 N -ANISOU 834 N GLY B 81 5039 4141 3572 155 -458 -816 N -ATOM 835 CA GLY B 81 17.511 -20.571 7.818 1.00 33.48 C -ANISOU 835 CA GLY B 81 4946 4085 3692 257 -401 -786 C -ATOM 836 C GLY B 81 17.671 -20.234 9.276 1.00 33.82 C -ANISOU 836 C GLY B 81 4885 4156 3808 242 -463 -641 C -ATOM 837 O GLY B 81 16.927 -19.411 9.824 1.00 33.38 O -ANISOU 837 O GLY B 81 4833 4153 3699 161 -530 -581 O -ATOM 838 N PRO B 82 18.636 -20.895 9.933 1.00 34.03 N -ANISOU 838 N PRO B 82 4828 4142 3962 324 -441 -584 N -ATOM 839 CA PRO B 82 18.854 -20.645 11.357 1.00 34.39 C -ANISOU 839 CA PRO B 82 4786 4210 4069 287 -509 -435 C -ATOM 840 C PRO B 82 19.478 -19.286 11.658 1.00 34.86 C -ANISOU 840 C PRO B 82 4780 4423 4043 233 -499 -349 C -ATOM 841 O PRO B 82 20.146 -18.716 10.799 1.00 35.17 O -ANISOU 841 O PRO B 82 4801 4555 4008 252 -427 -389 O -ATOM 842 CB PRO B 82 19.798 -21.790 11.760 1.00 35.21 C -ANISOU 842 CB PRO B 82 4821 4221 4338 399 -498 -397 C -ATOM 843 CG PRO B 82 20.577 -22.073 10.516 1.00 35.74 C -ANISOU 843 CG PRO B 82 4878 4298 4405 517 -374 -515 C -ATOM 844 CD PRO B 82 19.569 -21.911 9.406 1.00 34.12 C -ANISOU 844 CD PRO B 82 4818 4079 4068 459 -353 -653 C -ATOM 845 N TRP B 83 19.308 -18.799 12.900 1.00 34.10 N -ANISOU 845 N TRP B 83 4660 4351 3943 152 -571 -232 N -ATOM 846 CA TRP B 83 19.875 -17.547 13.392 1.00 34.19 C -ANISOU 846 CA TRP B 83 4641 4483 3866 78 -581 -136 C -ATOM 847 C TRP B 83 21.415 -17.493 13.122 1.00 35.47 C -ANISOU 847 C TRP B 83 4687 4734 4059 124 -527 -83 C -ATOM 848 O TRP B 83 22.148 -18.385 13.552 1.00 35.52 O -ANISOU 848 O TRP B 83 4591 4703 4201 193 -529 -23 O -ATOM 849 CB TRP B 83 19.554 -17.388 14.894 1.00 33.12 C -ANISOU 849 CB TRP B 83 4509 4332 3744 -15 -661 -21 C -ATOM 850 CG TRP B 83 19.906 -16.036 15.425 1.00 32.77 C -ANISOU 850 CG TRP B 83 4488 4383 3581 -113 -678 60 C -ATOM 851 CD1 TRP B 83 21.105 -15.641 15.940 1.00 32.58 C -ANISOU 851 CD1 TRP B 83 4396 4434 3546 -164 -695 183 C -ATOM 852 CD2 TRP B 83 19.063 -14.872 15.422 1.00 31.78 C -ANISOU 852 CD2 TRP B 83 4472 4282 3322 -173 -688 23 C -ATOM 853 CE2 TRP B 83 19.807 -13.818 15.987 1.00 32.12 C -ANISOU 853 CE2 TRP B 83 4539 4394 3270 -265 -711 120 C -ATOM 854 CE3 TRP B 83 17.740 -14.628 15.013 1.00 31.24 C -ANISOU 854 CE3 TRP B 83 4480 4178 3211 -154 -688 -76 C -ATOM 855 NE1 TRP B 83 21.051 -14.316 16.294 1.00 32.44 N -ANISOU 855 NE1 TRP B 83 4466 4475 3384 -273 -718 223 N -ATOM 856 CZ2 TRP B 83 19.296 -12.520 16.098 1.00 31.95 C -ANISOU 856 CZ2 TRP B 83 4643 4385 3112 -326 -725 105 C -ATOM 857 CZ3 TRP B 83 17.214 -13.362 15.182 1.00 31.43 C -ANISOU 857 CZ3 TRP B 83 4596 4227 3118 -197 -702 -82 C -ATOM 858 CH2 TRP B 83 18.007 -12.308 15.671 1.00 31.86 C -ANISOU 858 CH2 TRP B 83 4700 4329 3078 -274 -717 -1 C -ATOM 859 N LYS B 84 21.876 -16.476 12.356 1.00 36.33 N -ANISOU 859 N LYS B 84 4803 4960 4041 88 -480 -100 N -ATOM 860 CA LYS B 84 23.280 -16.325 11.948 1.00 37.36 C -ANISOU 860 CA LYS B 84 4808 5215 4171 112 -414 -56 C -ATOM 861 C LYS B 84 24.079 -15.310 12.775 1.00 39.57 C -ANISOU 861 C LYS B 84 5037 5614 4383 -12 -469 107 C -ATOM 862 O LYS B 84 25.304 -15.237 12.621 1.00 40.11 O -ANISOU 862 O LYS B 84 4967 5808 4467 -7 -429 179 O -ATOM 863 CB LYS B 84 23.350 -15.880 10.474 1.00 38.19 C -ANISOU 863 CB LYS B 84 4960 5395 4155 115 -326 -175 C -ATOM 864 CG LYS B 84 22.625 -16.784 9.483 1.00 41.06 C -ANISOU 864 CG LYS B 84 5400 5653 4547 207 -269 -342 C -ATOM 865 CD LYS B 84 23.407 -18.039 9.211 1.00 44.53 C -ANISOU 865 CD LYS B 84 5735 6056 5130 358 -176 -389 C -ATOM 866 CE LYS B 84 22.599 -19.061 8.474 1.00 47.79 C -ANISOU 866 CE LYS B 84 6261 6320 5578 434 -142 -545 C +ATOM 795 N LEU B 76 12.482 -13.412 19.358 1.00 32.00 N +ANISOU 795 N LEU B 76 4704 4290 3163 -329 -667 -124 N +ATOM 796 CA LEU B 76 13.249 -13.432 18.119 1.00 31.53 C +ANISOU 796 CA LEU B 76 4644 4206 3130 -268 -696 -135 C +ATOM 797 C LEU B 76 12.663 -14.410 17.110 1.00 31.19 C +ANISOU 797 C LEU B 76 4534 4146 3170 -213 -714 -193 C +ATOM 798 O LEU B 76 12.014 -15.397 17.485 1.00 31.69 O +ANISOU 798 O LEU B 76 4544 4205 3292 -249 -724 -191 O +ATOM 799 CB LEU B 76 14.710 -13.822 18.408 1.00 31.17 C +ANISOU 799 CB LEU B 76 4588 4146 3109 -323 -720 -42 C +ATOM 800 CG LEU B 76 15.525 -12.815 19.180 1.00 32.82 C +ANISOU 800 CG LEU B 76 4876 4376 3220 -402 -724 33 C +ATOM 801 CD1 LEU B 76 16.900 -13.358 19.447 1.00 33.37 C +ANISOU 801 CD1 LEU B 76 4891 4451 3335 -456 -762 144 C +ATOM 802 CD2 LEU B 76 15.616 -11.477 18.403 1.00 33.41 C +ANISOU 802 CD2 LEU B 76 5044 4457 3192 -361 -717 -13 C +ATOM 803 N VAL B 77 12.953 -14.170 15.819 1.00 30.58 N +ANISOU 803 N VAL B 77 4477 4059 3082 -149 -722 -240 N +ATOM 804 CA VAL B 77 12.523 -15.054 14.732 1.00 30.17 C +ANISOU 804 CA VAL B 77 4396 3984 3084 -115 -741 -301 C +ATOM 805 C VAL B 77 13.520 -14.932 13.557 1.00 30.64 C +ANISOU 805 C VAL B 77 4489 4031 3120 -78 -730 -329 C +ATOM 806 O VAL B 77 14.049 -13.848 13.305 1.00 31.03 O +ANISOU 806 O VAL B 77 4586 4114 3090 -75 -725 -317 O +ATOM 807 CB VAL B 77 11.033 -14.796 14.318 1.00 30.12 C +ANISOU 807 CB VAL B 77 4372 4008 3064 -92 -763 -356 C +ATOM 808 CG1 VAL B 77 10.787 -13.323 13.951 1.00 30.28 C +ANISOU 808 CG1 VAL B 77 4445 4055 3006 -39 -768 -375 C +ATOM 809 CG2 VAL B 77 10.585 -15.726 13.181 1.00 30.63 C +ANISOU 809 CG2 VAL B 77 4428 4047 3164 -91 -799 -409 C +ATOM 810 N SER B 78 13.797 -16.047 12.861 1.00 30.54 N +ANISOU 810 N SER B 78 4462 3975 3168 -59 -724 -369 N +ATOM 811 CA SER B 78 14.644 -16.079 11.663 1.00 30.73 C +ANISOU 811 CA SER B 78 4512 4001 3164 -22 -689 -417 C +ATOM 812 C SER B 78 13.863 -16.725 10.497 1.00 31.27 C +ANISOU 812 C SER B 78 4625 4030 3226 -17 -705 -512 C +ATOM 813 O SER B 78 12.963 -17.555 10.705 1.00 31.02 O +ANISOU 813 O SER B 78 4586 3952 3247 -39 -741 -526 O +ATOM 814 CB SER B 78 15.982 -16.786 11.918 1.00 31.29 C +ANISOU 814 CB SER B 78 4529 4051 3308 8 -645 -381 C +ATOM 815 OG SER B 78 15.877 -18.202 11.907 1.00 31.82 O +ANISOU 815 OG SER B 78 4586 4024 3480 41 -647 -411 O +ATOM 816 N TYR B 79 14.187 -16.312 9.268 1.00 31.43 N +ANISOU 816 N TYR B 79 4701 4076 3165 -11 -683 -570 N +ATOM 817 CA TYR B 79 13.495 -16.748 8.071 1.00 32.42 C +ANISOU 817 CA TYR B 79 4895 4174 3250 -34 -706 -656 C +ATOM 818 C TYR B 79 14.497 -17.331 7.078 1.00 33.11 C +ANISOU 818 C TYR B 79 5026 4242 3314 -11 -624 -734 C +ATOM 819 O TYR B 79 15.583 -16.766 6.926 1.00 32.64 O +ANISOU 819 O TYR B 79 4945 4245 3212 7 -563 -719 O +ATOM 820 CB TYR B 79 12.779 -15.528 7.432 1.00 32.73 C +ANISOU 820 CB TYR B 79 4980 4270 3185 -70 -769 -651 C +ATOM 821 CG TYR B 79 11.544 -15.070 8.180 1.00 33.68 C +ANISOU 821 CG TYR B 79 5053 4408 3336 -69 -842 -601 C +ATOM 822 CD1 TYR B 79 11.646 -14.269 9.312 1.00 34.76 C +ANISOU 822 CD1 TYR B 79 5151 4570 3487 -42 -833 -536 C +ATOM 823 CD2 TYR B 79 10.275 -15.448 7.763 1.00 34.84 C +ANISOU 823 CD2 TYR B 79 5193 4552 3492 -102 -912 -619 C +ATOM 824 CE1 TYR B 79 10.517 -13.850 10.004 1.00 35.45 C +ANISOU 824 CE1 TYR B 79 5189 4681 3601 -25 -873 -508 C +ATOM 825 CE2 TYR B 79 9.142 -15.068 8.467 1.00 35.32 C +ANISOU 825 CE2 TYR B 79 5176 4653 3591 -91 -962 -573 C +ATOM 826 CZ TYR B 79 9.265 -14.243 9.571 1.00 36.02 C +ANISOU 826 CZ TYR B 79 5224 4766 3695 -40 -932 -526 C +ATOM 827 OH TYR B 79 8.139 -13.856 10.257 1.00 36.27 O +ANISOU 827 OH TYR B 79 5174 4846 3761 -13 -956 -497 O +ATOM 828 N CYS B 80 14.144 -18.457 6.416 1.00 33.86 N +ANISOU 828 N CYS B 80 5185 4254 3424 -18 -618 -818 N +ATOM 829 CA CYS B 80 14.955 -19.145 5.385 1.00 35.09 C +ANISOU 829 CA CYS B 80 5409 4373 3551 13 -522 -925 C +ATOM 830 C CYS B 80 16.092 -20.001 5.943 1.00 35.25 C +ANISOU 830 C CYS B 80 5362 4338 3692 123 -434 -927 C +ATOM 831 O CYS B 80 16.664 -20.814 5.206 1.00 37.01 O +ANISOU 831 O CYS B 80 5640 4502 3922 180 -344 -1030 O +ATOM 832 CB CYS B 80 15.480 -18.171 4.327 1.00 37.67 C +ANISOU 832 CB CYS B 80 5777 4803 3732 -26 -477 -960 C +ATOM 833 SG CYS B 80 14.217 -17.062 3.624 1.00 46.76 S +ANISOU 833 SG CYS B 80 7008 6008 4750 -145 -607 -935 S +ATOM 834 N GLY B 81 16.425 -19.825 7.210 1.00 33.56 N +ANISOU 834 N GLY B 81 5039 4141 3572 155 -458 -816 N +ATOM 835 CA GLY B 81 17.511 -20.571 7.818 1.00 33.48 C +ANISOU 835 CA GLY B 81 4946 4085 3692 257 -401 -786 C +ATOM 836 C GLY B 81 17.671 -20.234 9.276 1.00 33.82 C +ANISOU 836 C GLY B 81 4885 4156 3808 242 -463 -641 C +ATOM 837 O GLY B 81 16.927 -19.411 9.824 1.00 33.38 O +ANISOU 837 O GLY B 81 4833 4153 3699 161 -530 -581 O +ATOM 838 N PRO B 82 18.636 -20.895 9.933 1.00 34.03 N +ANISOU 838 N PRO B 82 4828 4142 3962 324 -441 -584 N +ATOM 839 CA PRO B 82 18.854 -20.645 11.357 1.00 34.39 C +ANISOU 839 CA PRO B 82 4786 4210 4069 287 -509 -435 C +ATOM 840 C PRO B 82 19.478 -19.286 11.658 1.00 34.86 C +ANISOU 840 C PRO B 82 4780 4423 4043 233 -499 -349 C +ATOM 841 O PRO B 82 20.146 -18.716 10.799 1.00 35.17 O +ANISOU 841 O PRO B 82 4801 4555 4008 252 -427 -389 O +ATOM 842 CB PRO B 82 19.798 -21.790 11.760 1.00 35.21 C +ANISOU 842 CB PRO B 82 4821 4221 4338 399 -498 -397 C +ATOM 843 CG PRO B 82 20.577 -22.073 10.516 1.00 35.74 C +ANISOU 843 CG PRO B 82 4878 4298 4405 517 -374 -515 C +ATOM 844 CD PRO B 82 19.569 -21.911 9.406 1.00 34.12 C +ANISOU 844 CD PRO B 82 4818 4079 4068 459 -353 -653 C +ATOM 845 N TRP B 83 19.308 -18.799 12.900 1.00 34.10 N +ANISOU 845 N TRP B 83 4660 4351 3943 152 -571 -232 N +ATOM 846 CA TRP B 83 19.875 -17.547 13.392 1.00 34.19 C +ANISOU 846 CA TRP B 83 4641 4483 3866 78 -581 -136 C +ATOM 847 C TRP B 83 21.415 -17.493 13.122 1.00 35.47 C +ANISOU 847 C TRP B 83 4687 4734 4059 124 -527 -83 C +ATOM 848 O TRP B 83 22.148 -18.385 13.552 1.00 35.52 O +ANISOU 848 O TRP B 83 4591 4703 4201 193 -529 -23 O +ATOM 849 CB TRP B 83 19.554 -17.388 14.894 1.00 33.12 C +ANISOU 849 CB TRP B 83 4509 4332 3744 -15 -661 -21 C +ATOM 850 CG TRP B 83 19.906 -16.036 15.425 1.00 32.77 C +ANISOU 850 CG TRP B 83 4488 4383 3581 -113 -678 60 C +ATOM 851 CD1 TRP B 83 21.105 -15.641 15.940 1.00 32.58 C +ANISOU 851 CD1 TRP B 83 4396 4434 3546 -164 -695 183 C +ATOM 852 CD2 TRP B 83 19.063 -14.872 15.422 1.00 31.78 C +ANISOU 852 CD2 TRP B 83 4472 4282 3322 -173 -688 23 C +ATOM 853 CE2 TRP B 83 19.807 -13.818 15.987 1.00 32.12 C +ANISOU 853 CE2 TRP B 83 4539 4394 3270 -265 -711 120 C +ATOM 854 CE3 TRP B 83 17.740 -14.628 15.013 1.00 31.24 C +ANISOU 854 CE3 TRP B 83 4480 4178 3211 -154 -688 -76 C +ATOM 855 NE1 TRP B 83 21.051 -14.316 16.294 1.00 32.44 N +ANISOU 855 NE1 TRP B 83 4466 4475 3384 -273 -718 223 N +ATOM 856 CZ2 TRP B 83 19.296 -12.520 16.098 1.00 31.95 C +ANISOU 856 CZ2 TRP B 83 4643 4385 3112 -326 -725 105 C +ATOM 857 CZ3 TRP B 83 17.214 -13.362 15.182 1.00 31.43 C +ANISOU 857 CZ3 TRP B 83 4596 4227 3118 -197 -702 -82 C +ATOM 858 CH2 TRP B 83 18.007 -12.308 15.671 1.00 31.86 C +ANISOU 858 CH2 TRP B 83 4700 4329 3078 -274 -717 -1 C +ATOM 859 N LYS B 84 21.876 -16.476 12.356 1.00 36.33 N +ANISOU 859 N LYS B 84 4803 4960 4041 88 -480 -100 N +ATOM 860 CA LYS B 84 23.280 -16.325 11.948 1.00 37.36 C +ANISOU 860 CA LYS B 84 4808 5215 4171 112 -414 -56 C +ATOM 861 C LYS B 84 24.079 -15.310 12.775 1.00 39.57 C +ANISOU 861 C LYS B 84 5037 5614 4383 -12 -469 107 C +ATOM 862 O LYS B 84 25.304 -15.237 12.621 1.00 40.11 O +ANISOU 862 O LYS B 84 4967 5808 4467 -7 -429 179 O +ATOM 863 CB LYS B 84 23.350 -15.880 10.474 1.00 38.19 C +ANISOU 863 CB LYS B 84 4960 5395 4155 115 -326 -175 C +ATOM 864 CG LYS B 84 22.625 -16.784 9.483 1.00 41.06 C +ANISOU 864 CG LYS B 84 5400 5653 4547 207 -269 -342 C +ATOM 865 CD LYS B 84 23.407 -18.039 9.211 1.00 44.53 C +ANISOU 865 CD LYS B 84 5735 6056 5130 358 -176 -389 C +ATOM 866 CE LYS B 84 22.599 -19.061 8.474 1.00 47.79 C +ANISOU 866 CE LYS B 84 6261 6320 5578 434 -142 -545 C ATOM 867 NZ LYS B 84 23.265 -19.456 7.214 1.00 51.21 N1+ ANISOU 867 NZ LYS B 84 6681 6797 5981 518 7 -676 N1+ -ATOM 868 N LEU B 85 23.409 -14.466 13.569 1.00 40.21 N -ANISOU 868 N LEU B 85 5234 5669 4374 -129 -553 158 N -ATOM 869 CA LEU B 85 24.087 -13.385 14.285 1.00 41.41 C -ANISOU 869 CA LEU B 85 5395 5918 4423 -275 -611 299 C -ATOM 870 C LEU B 85 24.604 -13.854 15.635 1.00 43.71 C -ANISOU 870 C LEU B 85 5599 6197 4811 -316 -681 449 C -ATOM 871 O LEU B 85 23.827 -14.255 16.492 1.00 44.02 O -ANISOU 871 O LEU B 85 5697 6130 4898 -325 -730 454 O -ATOM 872 CB LEU B 85 23.187 -12.137 14.410 1.00 40.82 C -ANISOU 872 CB LEU B 85 5514 5810 4186 -377 -659 271 C -ATOM 873 CG LEU B 85 22.414 -11.749 13.122 1.00 41.32 C -ANISOU 873 CG LEU B 85 5679 5852 4168 -333 -621 128 C -ATOM 874 CD1 LEU B 85 21.439 -10.626 13.356 1.00 41.54 C -ANISOU 874 CD1 LEU B 85 5887 5819 4077 -395 -681 106 C -ATOM 875 CD2 LEU B 85 23.348 -11.404 12.010 1.00 41.02 C -ANISOU 875 CD2 LEU B 85 5594 5938 4053 -357 -567 120 C -ATOM 876 N ASP B 86 25.926 -13.816 15.819 1.00 45.08 N -ANISOU 876 N ASP B 86 5625 6494 5009 -355 -690 583 N -ATOM 877 CA ASP B 86 26.544 -14.303 17.041 1.00 46.95 C -ANISOU 877 CA ASP B 86 5760 6732 5346 -401 -776 751 C -ATOM 878 C ASP B 86 27.494 -13.322 17.724 1.00 47.56 C -ANISOU 878 C ASP B 86 5819 6943 5310 -594 -854 933 C -ATOM 879 O ASP B 86 28.043 -13.672 18.774 1.00 48.52 O -ANISOU 879 O ASP B 86 5862 7074 5501 -663 -944 1094 O -ATOM 880 CB ASP B 86 27.258 -15.649 16.796 1.00 50.59 C -ANISOU 880 CB ASP B 86 6014 7185 6023 -225 -739 766 C -ATOM 881 CG ASP B 86 28.211 -15.668 15.608 1.00 58.39 C -ANISOU 881 CG ASP B 86 6848 8312 7026 -128 -626 725 C -ATOM 882 OD1 ASP B 86 28.339 -14.626 14.927 1.00 60.05 O -ANISOU 882 OD1 ASP B 86 7113 8636 7066 -220 -584 692 O +ATOM 868 N LEU B 85 23.409 -14.466 13.569 1.00 40.21 N +ANISOU 868 N LEU B 85 5234 5669 4374 -129 -553 158 N +ATOM 869 CA LEU B 85 24.087 -13.385 14.285 1.00 41.41 C +ANISOU 869 CA LEU B 85 5395 5918 4423 -275 -611 299 C +ATOM 870 C LEU B 85 24.604 -13.854 15.635 1.00 43.71 C +ANISOU 870 C LEU B 85 5599 6197 4811 -316 -681 449 C +ATOM 871 O LEU B 85 23.827 -14.255 16.492 1.00 44.02 O +ANISOU 871 O LEU B 85 5697 6130 4898 -325 -730 454 O +ATOM 872 CB LEU B 85 23.187 -12.137 14.410 1.00 40.82 C +ANISOU 872 CB LEU B 85 5514 5810 4186 -377 -659 271 C +ATOM 873 CG LEU B 85 22.414 -11.749 13.122 1.00 41.32 C +ANISOU 873 CG LEU B 85 5679 5852 4168 -333 -621 128 C +ATOM 874 CD1 LEU B 85 21.439 -10.626 13.356 1.00 41.54 C +ANISOU 874 CD1 LEU B 85 5887 5819 4077 -395 -681 106 C +ATOM 875 CD2 LEU B 85 23.348 -11.404 12.010 1.00 41.02 C +ANISOU 875 CD2 LEU B 85 5594 5938 4053 -357 -567 120 C +ATOM 876 N ASP B 86 25.926 -13.816 15.819 1.00 45.08 N +ANISOU 876 N ASP B 86 5625 6494 5009 -355 -690 583 N +ATOM 877 CA ASP B 86 26.544 -14.303 17.041 1.00 46.95 C +ANISOU 877 CA ASP B 86 5760 6732 5346 -401 -776 751 C +ATOM 878 C ASP B 86 27.494 -13.322 17.724 1.00 47.56 C +ANISOU 878 C ASP B 86 5819 6943 5310 -594 -854 933 C +ATOM 879 O ASP B 86 28.043 -13.672 18.774 1.00 48.52 O +ANISOU 879 O ASP B 86 5862 7074 5501 -663 -944 1094 O +ATOM 880 CB ASP B 86 27.258 -15.649 16.796 1.00 50.59 C +ANISOU 880 CB ASP B 86 6014 7185 6023 -225 -739 766 C +ATOM 881 CG ASP B 86 28.211 -15.668 15.608 1.00 58.39 C +ANISOU 881 CG ASP B 86 6848 8312 7026 -128 -626 725 C +ATOM 882 OD1 ASP B 86 28.339 -14.626 14.927 1.00 60.05 O +ANISOU 882 OD1 ASP B 86 7113 8636 7066 -220 -584 692 O ATOM 883 OD2 ASP B 86 28.834 -16.723 15.365 1.00 61.69 O1- ANISOU 883 OD2 ASP B 86 7092 8724 7622 40 -577 725 O1- -ATOM 884 N ALA B 87 27.696 -12.119 17.166 1.00 46.62 N -ANISOU 884 N ALA B 87 5783 6920 5011 -702 -837 922 N -ATOM 885 CA ALA B 87 28.571 -11.139 17.805 1.00 46.56 C -ANISOU 885 CA ALA B 87 5790 7032 4871 -919 -925 1100 C -ATOM 886 C ALA B 87 27.951 -10.662 19.122 1.00 47.19 C -ANISOU 886 C ALA B 87 6064 7004 4861 -1068 -1025 1157 C -ATOM 887 O ALA B 87 26.721 -10.672 19.292 1.00 46.89 O -ANISOU 887 O ALA B 87 6185 6822 4808 -1018 -1004 1030 O -ATOM 888 CB ALA B 87 28.857 -9.963 16.882 1.00 46.00 C -ANISOU 888 CB ALA B 87 5799 7068 4614 -1017 -896 1071 C -ATOM 889 N ALA B 88 28.809 -10.292 20.076 1.00 47.18 N -ANISOU 889 N ALA B 88 6041 7082 4804 -1258 -1129 1355 N -ATOM 890 CA ALA B 88 28.347 -9.880 21.392 1.00 47.87 C -ANISOU 890 CA ALA B 88 6321 7078 4792 -1425 -1219 1419 C -ATOM 891 C ALA B 88 28.936 -8.551 21.815 1.00 48.50 C -ANISOU 891 C ALA B 88 6553 7228 4646 -1683 -1302 1539 C -ATOM 892 O ALA B 88 30.088 -8.266 21.487 1.00 48.15 O -ANISOU 892 O ALA B 88 6375 7348 4571 -1775 -1337 1672 O -ATOM 893 CB ALA B 88 28.741 -10.941 22.411 1.00 48.18 C -ANISOU 893 CB ALA B 88 6213 7108 4983 -1437 -1298 1564 C -ATOM 894 N TRP B 89 28.184 -7.763 22.616 1.00 49.26 N -ANISOU 894 N TRP B 89 6930 7205 4582 -1812 -1334 1501 N -ATOM 895 CA TRP B 89 28.703 -6.505 23.166 1.00 50.86 C -ANISOU 895 CA TRP B 89 7334 7439 4552 -2079 -1426 1615 C -ATOM 896 C TRP B 89 29.877 -6.854 24.104 1.00 52.96 C -ANISOU 896 C TRP B 89 7460 7826 4838 -2272 -1552 1868 C -ATOM 897 O TRP B 89 29.755 -7.797 24.880 1.00 52.90 O -ANISOU 897 O TRP B 89 7358 7782 4960 -2241 -1582 1921 O -ATOM 898 CB TRP B 89 27.615 -5.732 23.938 1.00 50.37 C -ANISOU 898 CB TRP B 89 7606 7204 4330 -2151 -1419 1507 C -ATOM 899 CG TRP B 89 28.118 -4.461 24.569 1.00 50.52 C -ANISOU 899 CG TRP B 89 7879 7219 4099 -2433 -1516 1613 C -ATOM 900 CD1 TRP B 89 28.890 -3.499 23.980 1.00 51.13 C -ANISOU 900 CD1 TRP B 89 8020 7375 4030 -2573 -1572 1687 C -ATOM 901 CD2 TRP B 89 27.866 -4.009 25.910 1.00 50.34 C -ANISOU 901 CD2 TRP B 89 8104 7101 3921 -2630 -1570 1654 C -ATOM 902 CE2 TRP B 89 28.530 -2.773 26.069 1.00 50.95 C -ANISOU 902 CE2 TRP B 89 8405 7193 3764 -2883 -1663 1752 C -ATOM 903 CE3 TRP B 89 27.141 -4.526 26.992 1.00 50.74 C -ANISOU 903 CE3 TRP B 89 8226 7060 3992 -2635 -1546 1614 C -ATOM 904 NE1 TRP B 89 29.163 -2.493 24.880 1.00 51.27 N -ANISOU 904 NE1 TRP B 89 8319 7345 3817 -2848 -1670 1780 N -ATOM 905 CZ2 TRP B 89 28.481 -2.046 27.262 1.00 51.23 C -ANISOU 905 CZ2 TRP B 89 8744 7135 3585 -3128 -1728 1799 C -ATOM 906 CZ3 TRP B 89 27.114 -3.815 28.182 1.00 51.48 C -ANISOU 906 CZ3 TRP B 89 8603 7083 3873 -2881 -1600 1663 C -ATOM 907 CH2 TRP B 89 27.800 -2.604 28.316 1.00 51.19 C -ANISOU 907 CH2 TRP B 89 8795 7049 3606 -3123 -1691 1755 C -ATOM 908 N ASP B 90 31.033 -6.173 23.960 1.00 54.90 N -ANISOU 908 N ASP B 90 7662 8226 4971 -2466 -1634 2036 N -ATOM 909 CA ASP B 90 32.202 -6.502 24.785 1.00 56.92 C -ANISOU 909 CA ASP B 90 7748 8623 5256 -2652 -1769 2300 C -ATOM 910 C ASP B 90 32.114 -6.032 26.251 1.00 59.14 C -ANISOU 910 C ASP B 90 8280 8826 5367 -2931 -1893 2415 C -ATOM 911 O ASP B 90 33.021 -6.327 27.028 1.00 60.55 O -ANISOU 911 O ASP B 90 8333 9111 5563 -3110 -2027 2650 O -ATOM 912 CB ASP B 90 33.511 -6.015 24.142 1.00 58.02 C -ANISOU 912 CB ASP B 90 7714 8993 5340 -2779 -1817 2462 C -ATOM 913 CG ASP B 90 33.680 -4.516 24.040 1.00 61.51 C -ANISOU 913 CG ASP B 90 8437 9445 5488 -3038 -1874 2487 C -ATOM 914 OD1 ASP B 90 32.823 -3.784 24.561 1.00 61.57 O -ANISOU 914 OD1 ASP B 90 8800 9266 5331 -3121 -1882 2383 O +ATOM 884 N ALA B 87 27.696 -12.119 17.166 1.00 46.62 N +ANISOU 884 N ALA B 87 5783 6920 5011 -702 -837 922 N +ATOM 885 CA ALA B 87 28.571 -11.139 17.805 1.00 46.56 C +ANISOU 885 CA ALA B 87 5790 7032 4871 -919 -925 1100 C +ATOM 886 C ALA B 87 27.951 -10.662 19.122 1.00 47.19 C +ANISOU 886 C ALA B 87 6064 7004 4861 -1068 -1025 1157 C +ATOM 887 O ALA B 87 26.721 -10.672 19.292 1.00 46.89 O +ANISOU 887 O ALA B 87 6185 6822 4808 -1018 -1004 1030 O +ATOM 888 CB ALA B 87 28.857 -9.963 16.882 1.00 46.00 C +ANISOU 888 CB ALA B 87 5799 7068 4614 -1017 -896 1071 C +ATOM 889 N ALA B 88 28.809 -10.292 20.076 1.00 47.18 N +ANISOU 889 N ALA B 88 6041 7082 4804 -1258 -1129 1355 N +ATOM 890 CA ALA B 88 28.347 -9.880 21.392 1.00 47.87 C +ANISOU 890 CA ALA B 88 6321 7078 4792 -1425 -1219 1419 C +ATOM 891 C ALA B 88 28.936 -8.551 21.815 1.00 48.50 C +ANISOU 891 C ALA B 88 6553 7228 4646 -1683 -1302 1539 C +ATOM 892 O ALA B 88 30.088 -8.266 21.487 1.00 48.15 O +ANISOU 892 O ALA B 88 6375 7348 4571 -1775 -1337 1672 O +ATOM 893 CB ALA B 88 28.741 -10.941 22.411 1.00 48.18 C +ANISOU 893 CB ALA B 88 6213 7108 4983 -1437 -1298 1564 C +ATOM 894 N TRP B 89 28.184 -7.763 22.616 1.00 49.26 N +ANISOU 894 N TRP B 89 6930 7205 4582 -1812 -1334 1501 N +ATOM 895 CA TRP B 89 28.703 -6.505 23.166 1.00 50.86 C +ANISOU 895 CA TRP B 89 7334 7439 4552 -2079 -1426 1615 C +ATOM 896 C TRP B 89 29.877 -6.854 24.104 1.00 52.96 C +ANISOU 896 C TRP B 89 7460 7826 4838 -2272 -1552 1868 C +ATOM 897 O TRP B 89 29.755 -7.797 24.880 1.00 52.90 O +ANISOU 897 O TRP B 89 7358 7782 4960 -2241 -1582 1921 O +ATOM 898 CB TRP B 89 27.615 -5.732 23.938 1.00 50.37 C +ANISOU 898 CB TRP B 89 7606 7204 4330 -2151 -1419 1507 C +ATOM 899 CG TRP B 89 28.118 -4.461 24.569 1.00 50.52 C +ANISOU 899 CG TRP B 89 7879 7219 4099 -2433 -1516 1613 C +ATOM 900 CD1 TRP B 89 28.890 -3.499 23.980 1.00 51.13 C +ANISOU 900 CD1 TRP B 89 8020 7375 4030 -2573 -1572 1687 C +ATOM 901 CD2 TRP B 89 27.866 -4.009 25.910 1.00 50.34 C +ANISOU 901 CD2 TRP B 89 8104 7101 3921 -2630 -1570 1654 C +ATOM 902 CE2 TRP B 89 28.530 -2.773 26.069 1.00 50.95 C +ANISOU 902 CE2 TRP B 89 8405 7193 3764 -2883 -1663 1752 C +ATOM 903 CE3 TRP B 89 27.141 -4.526 26.992 1.00 50.74 C +ANISOU 903 CE3 TRP B 89 8226 7060 3992 -2635 -1546 1614 C +ATOM 904 NE1 TRP B 89 29.163 -2.493 24.880 1.00 51.27 N +ANISOU 904 NE1 TRP B 89 8319 7345 3817 -2848 -1670 1780 N +ATOM 905 CZ2 TRP B 89 28.481 -2.046 27.262 1.00 51.23 C +ANISOU 905 CZ2 TRP B 89 8744 7135 3585 -3128 -1728 1799 C +ATOM 906 CZ3 TRP B 89 27.114 -3.815 28.182 1.00 51.48 C +ANISOU 906 CZ3 TRP B 89 8603 7083 3873 -2881 -1600 1663 C +ATOM 907 CH2 TRP B 89 27.800 -2.604 28.316 1.00 51.19 C +ANISOU 907 CH2 TRP B 89 8795 7049 3606 -3123 -1691 1755 C +ATOM 908 N ASP B 90 31.033 -6.173 23.960 1.00 54.90 N +ANISOU 908 N ASP B 90 7662 8226 4971 -2466 -1634 2036 N +ATOM 909 CA ASP B 90 32.202 -6.502 24.785 1.00 56.92 C +ANISOU 909 CA ASP B 90 7748 8623 5256 -2652 -1769 2300 C +ATOM 910 C ASP B 90 32.114 -6.032 26.251 1.00 59.14 C +ANISOU 910 C ASP B 90 8280 8826 5367 -2931 -1893 2415 C +ATOM 911 O ASP B 90 33.021 -6.327 27.028 1.00 60.55 O +ANISOU 911 O ASP B 90 8333 9111 5563 -3110 -2027 2650 O +ATOM 912 CB ASP B 90 33.511 -6.015 24.142 1.00 58.02 C +ANISOU 912 CB ASP B 90 7714 8993 5340 -2779 -1817 2462 C +ATOM 913 CG ASP B 90 33.680 -4.516 24.040 1.00 61.51 C +ANISOU 913 CG ASP B 90 8437 9445 5488 -3038 -1874 2487 C +ATOM 914 OD1 ASP B 90 32.823 -3.784 24.561 1.00 61.57 O +ANISOU 914 OD1 ASP B 90 8800 9266 5331 -3121 -1882 2383 O ATOM 915 OD2 ASP B 90 34.668 -4.074 23.428 1.00 64.78 O1- ANISOU 915 OD2 ASP B 90 8721 10055 5838 -3155 -1908 2607 O1- -ATOM 916 N GLY B 91 31.062 -5.305 26.609 1.00 59.59 N -ANISOU 916 N GLY B 91 8681 8702 5260 -2969 -1849 2254 N -ATOM 917 CA GLY B 91 30.865 -4.822 27.969 1.00 61.04 C -ANISOU 917 CA GLY B 91 9142 8794 5257 -3226 -1934 2320 C -ATOM 918 C GLY B 91 31.515 -3.484 28.277 1.00 62.62 C -ANISOU 918 C GLY B 91 9596 9022 5175 -3546 -2042 2436 C -ATOM 919 O GLY B 91 31.224 -2.887 29.317 1.00 63.82 O -ANISOU 919 O GLY B 91 10058 9063 5126 -3760 -2090 2445 O -ATOM 920 N LEU B 92 32.394 -2.995 27.396 1.00 62.76 N -ANISOU 920 N LEU B 92 9502 9185 5157 -3599 -2078 2524 N -ATOM 921 CA LEU B 92 33.081 -1.739 27.636 1.00 63.71 C -ANISOU 921 CA LEU B 92 9863 9342 5002 -3932 -2201 2655 C -ATOM 922 C LEU B 92 32.869 -0.668 26.595 1.00 64.32 C -ANISOU 922 C LEU B 92 10125 9373 4940 -3907 -2153 2528 C -ATOM 923 O LEU B 92 32.816 0.516 26.940 1.00 65.27 O -ANISOU 923 O LEU B 92 10616 9386 4798 -4133 -2221 2529 O -ATOM 924 CB LEU B 92 34.585 -1.995 27.787 1.00 64.47 C -ANISOU 924 CB LEU B 92 9674 9699 5124 -4147 -2350 2964 C -ATOM 925 CG LEU B 92 35.015 -2.617 29.107 1.00 66.77 C -ANISOU 925 CG LEU B 92 9901 10027 5444 -4329 -2482 3170 C -ATOM 926 CD1 LEU B 92 35.693 -3.961 28.887 1.00 67.43 C -ANISOU 926 CD1 LEU B 92 9498 10287 5836 -4154 -2496 3309 C -ATOM 927 CD2 LEU B 92 35.914 -1.674 29.866 1.00 67.32 C -ANISOU 927 CD2 LEU B 92 10165 10172 5241 -4770 -2673 3407 C -ATOM 928 N SER B 93 32.836 -1.051 25.315 1.00 63.49 N -ANISOU 928 N SER B 93 9780 9351 4993 -3661 -2053 2436 N -ATOM 929 CA SER B 93 32.818 -0.106 24.204 1.00 62.96 C -ANISOU 929 CA SER B 93 9842 9281 4799 -3664 -2030 2355 C -ATOM 930 C SER B 93 31.473 0.491 23.843 1.00 61.43 C -ANISOU 930 C SER B 93 9954 8836 4550 -3487 -1937 2093 C -ATOM 931 O SER B 93 30.426 -0.112 24.090 1.00 61.66 O -ANISOU 931 O SER B 93 9981 8730 4715 -3255 -1834 1929 O -ATOM 932 CB SER B 93 33.417 -0.759 22.960 1.00 64.68 C -ANISOU 932 CB SER B 93 9672 9713 5188 -3504 -1960 2374 C -ATOM 933 OG SER B 93 34.597 -1.484 23.256 1.00 67.32 O -ANISOU 933 OG SER B 93 9659 10285 5635 -3590 -2022 2601 O -ATOM 934 N GLU B 94 31.512 1.666 23.210 1.00 59.89 N -ANISOU 934 N GLU B 94 10007 8586 4161 -3597 -1980 2065 N -ATOM 935 CA GLU B 94 30.315 2.306 22.679 1.00 58.86 C -ANISOU 935 CA GLU B 94 10145 8229 3991 -3415 -1909 1834 C -ATOM 936 C GLU B 94 29.861 1.529 21.439 1.00 56.60 C -ANISOU 936 C GLU B 94 9582 8002 3921 -3105 -1784 1699 C -ATOM 937 O GLU B 94 30.658 0.877 20.764 1.00 56.81 O -ANISOU 937 O GLU B 94 9285 8249 4054 -3086 -1764 1787 O -ATOM 938 CB GLU B 94 30.549 3.794 22.332 1.00 61.12 C -ANISOU 938 CB GLU B 94 10789 8426 4006 -3634 -2018 1863 C -ATOM 939 CG GLU B 94 30.484 4.695 23.558 1.00 66.76 C -ANISOU 939 CG GLU B 94 11909 8964 4491 -3875 -2113 1901 C -ATOM 940 CD GLU B 94 30.456 6.198 23.339 1.00 73.37 C -ANISOU 940 CD GLU B 94 13189 9627 5060 -4056 -2218 1888 C -ATOM 941 OE1 GLU B 94 30.673 6.650 22.190 1.00 73.46 O -ANISOU 941 OE1 GLU B 94 13192 9685 5035 -4056 -2252 1892 O +ATOM 916 N GLY B 91 31.062 -5.305 26.609 1.00 59.59 N +ANISOU 916 N GLY B 91 8681 8702 5260 -2969 -1849 2254 N +ATOM 917 CA GLY B 91 30.865 -4.822 27.969 1.00 61.04 C +ANISOU 917 CA GLY B 91 9142 8794 5257 -3226 -1934 2320 C +ATOM 918 C GLY B 91 31.515 -3.484 28.277 1.00 62.62 C +ANISOU 918 C GLY B 91 9596 9022 5175 -3546 -2042 2436 C +ATOM 919 O GLY B 91 31.224 -2.887 29.317 1.00 63.82 O +ANISOU 919 O GLY B 91 10058 9063 5126 -3760 -2090 2445 O +ATOM 920 N LEU B 92 32.394 -2.995 27.396 1.00 62.76 N +ANISOU 920 N LEU B 92 9502 9185 5157 -3599 -2078 2524 N +ATOM 921 CA LEU B 92 33.081 -1.739 27.636 1.00 63.71 C +ANISOU 921 CA LEU B 92 9863 9342 5002 -3932 -2201 2655 C +ATOM 922 C LEU B 92 32.869 -0.668 26.595 1.00 64.32 C +ANISOU 922 C LEU B 92 10125 9373 4940 -3907 -2153 2528 C +ATOM 923 O LEU B 92 32.816 0.516 26.940 1.00 65.27 O +ANISOU 923 O LEU B 92 10616 9386 4798 -4133 -2221 2529 O +ATOM 924 CB LEU B 92 34.585 -1.995 27.787 1.00 64.47 C +ANISOU 924 CB LEU B 92 9674 9699 5124 -4147 -2350 2964 C +ATOM 925 CG LEU B 92 35.015 -2.617 29.107 1.00 66.77 C +ANISOU 925 CG LEU B 92 9901 10027 5444 -4329 -2482 3170 C +ATOM 926 CD1 LEU B 92 35.693 -3.961 28.887 1.00 67.43 C +ANISOU 926 CD1 LEU B 92 9498 10287 5836 -4154 -2496 3309 C +ATOM 927 CD2 LEU B 92 35.914 -1.674 29.866 1.00 67.32 C +ANISOU 927 CD2 LEU B 92 10165 10172 5241 -4770 -2673 3407 C +ATOM 928 N SER B 93 32.836 -1.051 25.315 1.00 63.49 N +ANISOU 928 N SER B 93 9780 9351 4993 -3661 -2053 2436 N +ATOM 929 CA SER B 93 32.818 -0.106 24.204 1.00 62.96 C +ANISOU 929 CA SER B 93 9842 9281 4799 -3664 -2030 2355 C +ATOM 930 C SER B 93 31.473 0.491 23.843 1.00 61.43 C +ANISOU 930 C SER B 93 9954 8836 4550 -3487 -1937 2093 C +ATOM 931 O SER B 93 30.426 -0.112 24.090 1.00 61.66 O +ANISOU 931 O SER B 93 9981 8730 4715 -3255 -1834 1929 O +ATOM 932 CB SER B 93 33.417 -0.759 22.960 1.00 64.68 C +ANISOU 932 CB SER B 93 9672 9713 5188 -3504 -1960 2374 C +ATOM 933 OG SER B 93 34.597 -1.484 23.256 1.00 67.32 O +ANISOU 933 OG SER B 93 9659 10285 5635 -3590 -2022 2601 O +ATOM 934 N GLU B 94 31.512 1.666 23.210 1.00 59.89 N +ANISOU 934 N GLU B 94 10007 8586 4161 -3597 -1980 2065 N +ATOM 935 CA GLU B 94 30.315 2.306 22.679 1.00 58.86 C +ANISOU 935 CA GLU B 94 10145 8229 3991 -3415 -1909 1834 C +ATOM 936 C GLU B 94 29.861 1.529 21.439 1.00 56.60 C +ANISOU 936 C GLU B 94 9582 8002 3921 -3105 -1784 1699 C +ATOM 937 O GLU B 94 30.658 0.877 20.764 1.00 56.81 O +ANISOU 937 O GLU B 94 9285 8249 4054 -3086 -1764 1787 O +ATOM 938 CB GLU B 94 30.549 3.794 22.332 1.00 61.12 C +ANISOU 938 CB GLU B 94 10789 8426 4006 -3634 -2018 1863 C +ATOM 939 CG GLU B 94 30.484 4.695 23.558 1.00 66.76 C +ANISOU 939 CG GLU B 94 11909 8964 4491 -3875 -2113 1901 C +ATOM 940 CD GLU B 94 30.456 6.198 23.339 1.00 73.37 C +ANISOU 940 CD GLU B 94 13189 9627 5060 -4056 -2218 1888 C +ATOM 941 OE1 GLU B 94 30.673 6.650 22.190 1.00 73.46 O +ANISOU 941 OE1 GLU B 94 13192 9685 5035 -4056 -2252 1892 O ATOM 942 OE2 GLU B 94 30.219 6.924 24.331 1.00 76.10 O1- ANISOU 942 OE2 GLU B 94 13910 9781 5224 -4209 -2271 1873 O1- -ATOM 943 N VAL B 95 28.567 1.559 21.179 1.00 54.29 N -ANISOU 943 N VAL B 95 9413 7519 3696 -2859 -1695 1484 N -ATOM 944 CA VAL B 95 27.949 0.859 20.051 1.00 51.67 C -ANISOU 944 CA VAL B 95 8872 7210 3552 -2573 -1583 1340 C -ATOM 945 C VAL B 95 27.109 1.859 19.252 1.00 49.83 C -ANISOU 945 C VAL B 95 8906 6806 3221 -2492 -1591 1199 C -ATOM 946 O VAL B 95 26.878 2.975 19.720 1.00 50.20 O -ANISOU 946 O VAL B 95 9298 6688 3087 -2612 -1665 1192 O -ATOM 947 CB VAL B 95 27.053 -0.313 20.569 1.00 50.68 C -ANISOU 947 CB VAL B 95 8589 7026 3642 -2335 -1475 1227 C -ATOM 948 CG1 VAL B 95 27.812 -1.214 21.540 1.00 51.12 C -ANISOU 948 CG1 VAL B 95 8438 7205 3781 -2432 -1498 1378 C -ATOM 949 CG2 VAL B 95 25.776 0.223 21.212 1.00 50.32 C -ANISOU 949 CG2 VAL B 95 8829 6746 3544 -2246 -1443 1074 C -ATOM 950 N GLN B 96 26.576 1.437 18.088 1.00 47.83 N -ANISOU 950 N GLN B 96 8511 6569 3093 -2278 -1517 1081 N -ATOM 951 CA GLN B 96 25.672 2.272 17.327 1.00 46.54 C -ANISOU 951 CA GLN B 96 8576 6238 2870 -2176 -1536 953 C -ATOM 952 C GLN B 96 24.338 1.553 17.102 1.00 45.25 C -ANISOU 952 C GLN B 96 8316 5976 2901 -1868 -1430 771 C -ATOM 953 O GLN B 96 24.325 0.378 16.781 1.00 44.82 O -ANISOU 953 O GLN B 96 7973 6039 3019 -1740 -1344 744 O -ATOM 954 CB GLN B 96 26.294 2.668 15.975 1.00 47.27 C -ANISOU 954 CB GLN B 96 8636 6449 2877 -2268 -1583 1002 C -ATOM 955 CG GLN B 96 27.356 3.735 16.136 1.00 50.61 C -ANISOU 955 CG GLN B 96 9253 6919 3058 -2592 -1716 1167 C -ATOM 956 CD GLN B 96 27.927 4.244 14.835 1.00 54.32 C -ANISOU 956 CD GLN B 96 9724 7506 3410 -2717 -1769 1220 C -ATOM 957 NE2 GLN B 96 28.901 5.145 14.946 1.00 54.50 N -ANISOU 957 NE2 GLN B 96 9900 7597 3212 -3030 -1892 1381 N -ATOM 958 OE1 GLN B 96 27.523 3.853 13.738 1.00 54.50 O -ANISOU 958 OE1 GLN B 96 9620 7567 3520 -2564 -1708 1125 O -ATOM 959 N LEU B 97 23.229 2.266 17.256 1.00 44.37 N -ANISOU 959 N LEU B 97 8446 5653 2761 -1750 -1438 652 N -ATOM 960 CA LEU B 97 21.927 1.764 16.878 1.00 44.29 C -ANISOU 960 CA LEU B 97 8350 5563 2916 -1475 -1357 493 C -ATOM 961 C LEU B 97 21.706 2.280 15.442 1.00 43.66 C -ANISOU 961 C LEU B 97 8324 5461 2805 -1428 -1416 459 C -ATOM 962 O LEU B 97 21.766 3.491 15.193 1.00 43.92 O -ANISOU 962 O LEU B 97 8631 5376 2681 -1520 -1520 483 O -ATOM 963 CB LEU B 97 20.804 2.290 17.808 1.00 44.48 C -ANISOU 963 CB LEU B 97 8583 5385 2934 -1356 -1329 384 C -ATOM 964 CG LEU B 97 19.366 2.148 17.242 1.00 45.28 C -ANISOU 964 CG LEU B 97 8639 5390 3176 -1077 -1276 230 C -ATOM 965 CD1 LEU B 97 18.961 0.667 17.116 1.00 44.91 C -ANISOU 965 CD1 LEU B 97 8260 5473 3331 -941 -1174 185 C -ATOM 966 CD2 LEU B 97 18.372 2.959 18.044 1.00 45.84 C -ANISOU 966 CD2 LEU B 97 8944 5260 3212 -965 -1253 128 C -ATOM 967 N LEU B 98 21.478 1.364 14.502 1.00 42.51 N -ANISOU 967 N LEU B 98 7938 5420 2795 -1303 -1357 409 N -ATOM 968 CA LEU B 98 21.158 1.719 13.132 1.00 41.78 C -ANISOU 968 CA LEU B 98 7884 5311 2678 -1261 -1408 371 C -ATOM 969 C LEU B 98 19.618 1.763 13.095 1.00 41.59 C -ANISOU 969 C LEU B 98 7908 5126 2770 -1019 -1393 237 C -ATOM 970 O LEU B 98 18.943 0.800 12.723 1.00 40.53 O -ANISOU 970 O LEU B 98 7572 5038 2791 -861 -1322 160 O -ATOM 971 CB LEU B 98 21.798 0.722 12.147 1.00 41.83 C -ANISOU 971 CB LEU B 98 7625 5523 2745 -1279 -1346 387 C -ATOM 972 CG LEU B 98 21.447 0.741 10.643 1.00 44.16 C -ANISOU 972 CG LEU B 98 7907 5840 3030 -1236 -1370 333 C -ATOM 973 CD1 LEU B 98 21.183 2.118 10.105 1.00 45.26 C -ANISOU 973 CD1 LEU B 98 8336 5848 3013 -1315 -1512 356 C -ATOM 974 CD2 LEU B 98 22.526 0.075 9.828 1.00 44.88 C -ANISOU 974 CD2 LEU B 98 7799 6153 3099 -1340 -1307 377 C -ATOM 975 N ALA B 99 19.080 2.880 13.606 1.00 42.01 N -ANISOU 975 N ALA B 99 8230 4987 2747 -991 -1458 213 N -ATOM 976 CA ALA B 99 17.646 3.125 13.713 1.00 42.56 C -ANISOU 976 CA ALA B 99 8359 4896 2917 -756 -1447 96 C -ATOM 977 C ALA B 99 17.000 3.328 12.356 1.00 42.65 C -ANISOU 977 C ALA B 99 8365 4875 2967 -658 -1525 66 C -ATOM 978 O ALA B 99 17.467 4.155 11.577 1.00 42.03 O -ANISOU 978 O ALA B 99 8457 4759 2755 -783 -1646 129 O -ATOM 979 CB ALA B 99 17.391 4.338 14.596 1.00 42.69 C -ANISOU 979 CB ALA B 99 8686 4706 2826 -755 -1491 79 C -ATOM 980 N VAL B 100 15.931 2.554 12.054 1.00 42.27 N -ANISOU 980 N VAL B 100 8124 4848 3090 -459 -1468 -19 N -ATOM 981 CA VAL B 100 15.199 2.711 10.803 1.00 42.48 C -ANISOU 981 CA VAL B 100 8139 4841 3159 -369 -1555 -42 C -ATOM 982 C VAL B 100 13.744 3.061 11.192 1.00 43.08 C -ANISOU 982 C VAL B 100 8238 4773 3357 -121 -1556 -125 C -ATOM 983 O VAL B 100 12.901 2.175 11.327 1.00 43.04 O -ANISOU 983 O VAL B 100 8015 4834 3506 20 -1474 -187 O -ATOM 984 CB VAL B 100 15.352 1.462 9.899 1.00 42.60 C -ANISOU 984 CB VAL B 100 7902 5037 3247 -394 -1504 -49 C -ATOM 985 CG1 VAL B 100 14.531 1.597 8.616 1.00 43.40 C -ANISOU 985 CG1 VAL B 100 8003 5106 3380 -323 -1603 -66 C -ATOM 986 CG2 VAL B 100 16.827 1.210 9.575 1.00 42.14 C -ANISOU 986 CG2 VAL B 100 7817 5126 3069 -615 -1485 28 C -ATOM 987 N PRO B 101 13.469 4.352 11.511 1.00 43.31 N -ANISOU 987 N PRO B 101 8534 4603 3319 -70 -1637 -129 N -ATOM 988 CA PRO B 101 12.127 4.718 11.982 1.00 43.27 C -ANISOU 988 CA PRO B 101 8538 4466 3438 191 -1615 -215 C -ATOM 989 C PRO B 101 11.090 4.791 10.871 1.00 43.88 C -ANISOU 989 C PRO B 101 8533 4512 3627 346 -1719 -221 C -ATOM 990 O PRO B 101 11.433 4.996 9.707 1.00 44.03 O -ANISOU 990 O PRO B 101 8608 4541 3582 237 -1851 -151 O -ATOM 991 CB PRO B 101 12.341 6.088 12.668 1.00 44.46 C -ANISOU 991 CB PRO B 101 9035 4395 3461 182 -1670 -218 C -ATOM 992 CG PRO B 101 13.823 6.413 12.529 1.00 44.98 C -ANISOU 992 CG PRO B 101 9269 4497 3326 -117 -1737 -113 C -ATOM 993 CD PRO B 101 14.349 5.538 11.435 1.00 43.41 C -ANISOU 993 CD PRO B 101 8857 4499 3136 -243 -1756 -52 C -ATOM 994 N PRO B 102 9.804 4.624 11.215 1.00 44.60 N -ANISOU 994 N PRO B 102 8484 4580 3884 590 -1663 -295 N -ATOM 995 CA PRO B 102 8.764 4.655 10.174 1.00 45.19 C -ANISOU 995 CA PRO B 102 8452 4641 4077 735 -1777 -281 C -ATOM 996 C PRO B 102 8.737 5.954 9.369 1.00 45.99 C -ANISOU 996 C PRO B 102 8820 4545 4110 751 -1982 -219 C -ATOM 997 O PRO B 102 8.776 7.044 9.948 1.00 46.63 O -ANISOU 997 O PRO B 102 9154 4429 4135 818 -2012 -238 O -ATOM 998 CB PRO B 102 7.468 4.406 10.958 1.00 45.70 C -ANISOU 998 CB PRO B 102 8331 4717 4318 994 -1663 -368 C -ATOM 999 CG PRO B 102 7.926 3.654 12.227 1.00 46.09 C -ANISOU 999 CG PRO B 102 8297 4873 4342 920 -1463 -425 C -ATOM 1000 CD PRO B 102 9.241 4.319 12.552 1.00 44.48 C -ANISOU 1000 CD PRO B 102 8375 4579 3949 726 -1491 -387 C -ATOM 1001 N GLY B 103 8.787 5.820 8.041 1.00 45.74 N -ANISOU 1001 N GLY B 103 8762 4562 4056 651 -2127 -143 N -ATOM 1002 CA GLY B 103 8.773 6.930 7.090 1.00 46.05 C -ANISOU 1002 CA GLY B 103 9043 4435 4021 623 -2352 -60 C -ATOM 1003 C GLY B 103 9.993 7.838 7.083 1.00 46.56 C -ANISOU 1003 C GLY B 103 9433 4392 3867 404 -2433 -1 C -ATOM 1004 O GLY B 103 9.999 8.883 6.425 1.00 46.64 O -ANISOU 1004 O GLY B 103 9692 4230 3800 372 -2632 71 O -ATOM 1005 N GLU B 104 11.015 7.491 7.857 1.00 46.80 N -ANISOU 1005 N GLU B 104 9475 4515 3793 244 -2295 -19 N -ATOM 1006 CA GLU B 104 12.236 8.298 7.937 1.00 47.23 C -ANISOU 1006 CA GLU B 104 9818 4499 3628 4 -2366 50 C -ATOM 1007 C GLU B 104 13.435 7.469 7.497 1.00 47.81 C -ANISOU 1007 C GLU B 104 9765 4814 3585 -271 -2304 102 C -ATOM 1008 O GLU B 104 13.387 6.241 7.539 1.00 47.85 O -ANISOU 1008 O GLU B 104 9482 5011 3688 -248 -2163 58 O -ATOM 1009 CB GLU B 104 12.442 8.859 9.366 1.00 48.46 C -ANISOU 1009 CB GLU B 104 10149 4522 3742 50 -2275 -4 C -ATOM 1010 CG GLU B 104 11.248 9.647 9.879 1.00 51.45 C -ANISOU 1010 CG GLU B 104 10644 4664 4242 355 -2296 -82 C -ATOM 1011 CD GLU B 104 11.339 10.107 11.321 1.00 55.86 C -ANISOU 1011 CD GLU B 104 11372 5093 4758 415 -2177 -163 C -ATOM 1012 OE1 GLU B 104 12.138 9.508 12.075 1.00 57.56 O -ANISOU 1012 OE1 GLU B 104 11523 5450 4897 250 -2044 -167 O +ATOM 943 N VAL B 95 28.567 1.559 21.179 1.00 54.29 N +ANISOU 943 N VAL B 95 9413 7519 3696 -2859 -1695 1484 N +ATOM 944 CA VAL B 95 27.949 0.859 20.051 1.00 51.67 C +ANISOU 944 CA VAL B 95 8872 7210 3552 -2573 -1583 1340 C +ATOM 945 C VAL B 95 27.109 1.859 19.252 1.00 49.83 C +ANISOU 945 C VAL B 95 8906 6806 3221 -2492 -1591 1199 C +ATOM 946 O VAL B 95 26.878 2.975 19.720 1.00 50.20 O +ANISOU 946 O VAL B 95 9298 6688 3087 -2612 -1665 1192 O +ATOM 947 CB VAL B 95 27.053 -0.313 20.569 1.00 50.68 C +ANISOU 947 CB VAL B 95 8589 7026 3642 -2335 -1475 1227 C +ATOM 948 CG1 VAL B 95 27.812 -1.214 21.540 1.00 51.12 C +ANISOU 948 CG1 VAL B 95 8438 7205 3781 -2432 -1498 1378 C +ATOM 949 CG2 VAL B 95 25.776 0.223 21.212 1.00 50.32 C +ANISOU 949 CG2 VAL B 95 8829 6746 3544 -2246 -1443 1074 C +ATOM 950 N GLN B 96 26.576 1.437 18.088 1.00 47.83 N +ANISOU 950 N GLN B 96 8511 6569 3093 -2278 -1517 1081 N +ATOM 951 CA GLN B 96 25.672 2.272 17.327 1.00 46.54 C +ANISOU 951 CA GLN B 96 8576 6238 2870 -2176 -1536 953 C +ATOM 952 C GLN B 96 24.338 1.553 17.102 1.00 45.25 C +ANISOU 952 C GLN B 96 8316 5976 2901 -1868 -1430 771 C +ATOM 953 O GLN B 96 24.325 0.378 16.781 1.00 44.82 O +ANISOU 953 O GLN B 96 7973 6039 3019 -1740 -1344 744 O +ATOM 954 CB GLN B 96 26.294 2.668 15.975 1.00 47.27 C +ANISOU 954 CB GLN B 96 8636 6449 2877 -2268 -1583 1002 C +ATOM 955 CG GLN B 96 27.356 3.735 16.136 1.00 50.61 C +ANISOU 955 CG GLN B 96 9253 6919 3058 -2592 -1716 1167 C +ATOM 956 CD GLN B 96 27.927 4.244 14.835 1.00 54.32 C +ANISOU 956 CD GLN B 96 9724 7506 3410 -2717 -1769 1220 C +ATOM 957 NE2 GLN B 96 28.901 5.145 14.946 1.00 54.50 N +ANISOU 957 NE2 GLN B 96 9900 7597 3212 -3030 -1892 1381 N +ATOM 958 OE1 GLN B 96 27.523 3.853 13.738 1.00 54.50 O +ANISOU 958 OE1 GLN B 96 9620 7567 3520 -2564 -1708 1125 O +ATOM 959 N LEU B 97 23.229 2.266 17.256 1.00 44.37 N +ANISOU 959 N LEU B 97 8446 5653 2761 -1750 -1438 652 N +ATOM 960 CA LEU B 97 21.927 1.764 16.878 1.00 44.29 C +ANISOU 960 CA LEU B 97 8350 5563 2916 -1475 -1357 493 C +ATOM 961 C LEU B 97 21.706 2.280 15.442 1.00 43.66 C +ANISOU 961 C LEU B 97 8324 5461 2805 -1428 -1416 459 C +ATOM 962 O LEU B 97 21.766 3.491 15.193 1.00 43.92 O +ANISOU 962 O LEU B 97 8631 5376 2681 -1520 -1520 483 O +ATOM 963 CB LEU B 97 20.804 2.290 17.808 1.00 44.48 C +ANISOU 963 CB LEU B 97 8583 5385 2934 -1356 -1329 384 C +ATOM 964 CG LEU B 97 19.366 2.148 17.242 1.00 45.28 C +ANISOU 964 CG LEU B 97 8639 5390 3176 -1077 -1276 230 C +ATOM 965 CD1 LEU B 97 18.961 0.667 17.116 1.00 44.91 C +ANISOU 965 CD1 LEU B 97 8260 5473 3331 -941 -1174 185 C +ATOM 966 CD2 LEU B 97 18.372 2.959 18.044 1.00 45.84 C +ANISOU 966 CD2 LEU B 97 8944 5260 3212 -965 -1253 128 C +ATOM 967 N LEU B 98 21.478 1.364 14.502 1.00 42.51 N +ANISOU 967 N LEU B 98 7938 5420 2795 -1303 -1357 409 N +ATOM 968 CA LEU B 98 21.158 1.719 13.132 1.00 41.78 C +ANISOU 968 CA LEU B 98 7884 5311 2678 -1261 -1408 371 C +ATOM 969 C LEU B 98 19.618 1.763 13.095 1.00 41.59 C +ANISOU 969 C LEU B 98 7908 5126 2770 -1019 -1393 237 C +ATOM 970 O LEU B 98 18.943 0.800 12.723 1.00 40.53 O +ANISOU 970 O LEU B 98 7572 5038 2791 -861 -1322 160 O +ATOM 971 CB LEU B 98 21.798 0.722 12.147 1.00 41.83 C +ANISOU 971 CB LEU B 98 7625 5523 2745 -1279 -1346 387 C +ATOM 972 CG LEU B 98 21.447 0.741 10.643 1.00 44.16 C +ANISOU 972 CG LEU B 98 7907 5840 3030 -1236 -1370 333 C +ATOM 973 CD1 LEU B 98 21.183 2.118 10.105 1.00 45.26 C +ANISOU 973 CD1 LEU B 98 8336 5848 3013 -1315 -1512 356 C +ATOM 974 CD2 LEU B 98 22.526 0.075 9.828 1.00 44.88 C +ANISOU 974 CD2 LEU B 98 7799 6153 3099 -1340 -1307 377 C +ATOM 975 N ALA B 99 19.080 2.880 13.606 1.00 42.01 N +ANISOU 975 N ALA B 99 8230 4987 2747 -991 -1458 213 N +ATOM 976 CA ALA B 99 17.646 3.125 13.713 1.00 42.56 C +ANISOU 976 CA ALA B 99 8359 4896 2917 -756 -1447 96 C +ATOM 977 C ALA B 99 17.000 3.328 12.356 1.00 42.65 C +ANISOU 977 C ALA B 99 8365 4875 2967 -658 -1525 66 C +ATOM 978 O ALA B 99 17.467 4.155 11.577 1.00 42.03 O +ANISOU 978 O ALA B 99 8457 4759 2755 -783 -1646 129 O +ATOM 979 CB ALA B 99 17.391 4.338 14.596 1.00 42.69 C +ANISOU 979 CB ALA B 99 8686 4706 2826 -755 -1491 79 C +ATOM 980 N VAL B 100 15.931 2.554 12.054 1.00 42.27 N +ANISOU 980 N VAL B 100 8124 4848 3090 -459 -1468 -19 N +ATOM 981 CA VAL B 100 15.199 2.711 10.803 1.00 42.48 C +ANISOU 981 CA VAL B 100 8139 4841 3159 -369 -1555 -42 C +ATOM 982 C VAL B 100 13.744 3.061 11.192 1.00 43.08 C +ANISOU 982 C VAL B 100 8238 4773 3357 -121 -1556 -125 C +ATOM 983 O VAL B 100 12.901 2.175 11.327 1.00 43.04 O +ANISOU 983 O VAL B 100 8015 4834 3506 20 -1474 -187 O +ATOM 984 CB VAL B 100 15.352 1.462 9.899 1.00 42.60 C +ANISOU 984 CB VAL B 100 7902 5037 3247 -394 -1504 -49 C +ATOM 985 CG1 VAL B 100 14.531 1.597 8.616 1.00 43.40 C +ANISOU 985 CG1 VAL B 100 8003 5106 3380 -323 -1603 -66 C +ATOM 986 CG2 VAL B 100 16.827 1.210 9.575 1.00 42.14 C +ANISOU 986 CG2 VAL B 100 7817 5126 3069 -615 -1485 28 C +ATOM 987 N PRO B 101 13.469 4.352 11.511 1.00 43.31 N +ANISOU 987 N PRO B 101 8534 4603 3319 -70 -1637 -129 N +ATOM 988 CA PRO B 101 12.127 4.718 11.982 1.00 43.27 C +ANISOU 988 CA PRO B 101 8538 4466 3438 191 -1615 -215 C +ATOM 989 C PRO B 101 11.090 4.791 10.871 1.00 43.88 C +ANISOU 989 C PRO B 101 8533 4512 3627 346 -1719 -221 C +ATOM 990 O PRO B 101 11.433 4.996 9.707 1.00 44.03 O +ANISOU 990 O PRO B 101 8608 4541 3582 237 -1851 -151 O +ATOM 991 CB PRO B 101 12.341 6.088 12.668 1.00 44.46 C +ANISOU 991 CB PRO B 101 9035 4395 3461 182 -1670 -218 C +ATOM 992 CG PRO B 101 13.823 6.413 12.529 1.00 44.98 C +ANISOU 992 CG PRO B 101 9269 4497 3326 -117 -1737 -113 C +ATOM 993 CD PRO B 101 14.349 5.538 11.435 1.00 43.41 C +ANISOU 993 CD PRO B 101 8857 4499 3136 -243 -1756 -52 C +ATOM 994 N PRO B 102 9.804 4.624 11.215 1.00 44.60 N +ANISOU 994 N PRO B 102 8484 4580 3884 590 -1663 -295 N +ATOM 995 CA PRO B 102 8.764 4.655 10.174 1.00 45.19 C +ANISOU 995 CA PRO B 102 8452 4641 4077 735 -1777 -281 C +ATOM 996 C PRO B 102 8.737 5.954 9.369 1.00 45.99 C +ANISOU 996 C PRO B 102 8820 4545 4110 751 -1982 -219 C +ATOM 997 O PRO B 102 8.776 7.044 9.948 1.00 46.63 O +ANISOU 997 O PRO B 102 9154 4429 4135 818 -2012 -238 O +ATOM 998 CB PRO B 102 7.468 4.406 10.958 1.00 45.70 C +ANISOU 998 CB PRO B 102 8331 4717 4318 994 -1663 -368 C +ATOM 999 CG PRO B 102 7.926 3.654 12.227 1.00 46.09 C +ANISOU 999 CG PRO B 102 8297 4873 4342 920 -1463 -425 C +ATOM 1000 CD PRO B 102 9.241 4.319 12.552 1.00 44.48 C +ANISOU 1000 CD PRO B 102 8375 4579 3949 726 -1491 -387 C +ATOM 1001 N GLY B 103 8.787 5.820 8.041 1.00 45.74 N +ANISOU 1001 N GLY B 103 8762 4562 4056 651 -2127 -143 N +ATOM 1002 CA GLY B 103 8.773 6.930 7.090 1.00 46.05 C +ANISOU 1002 CA GLY B 103 9043 4435 4021 623 -2352 -60 C +ATOM 1003 C GLY B 103 9.993 7.838 7.083 1.00 46.56 C +ANISOU 1003 C GLY B 103 9433 4392 3867 404 -2433 -1 C +ATOM 1004 O GLY B 103 9.999 8.883 6.425 1.00 46.64 O +ANISOU 1004 O GLY B 103 9692 4230 3800 372 -2632 71 O +ATOM 1005 N GLU B 104 11.015 7.491 7.857 1.00 46.80 N +ANISOU 1005 N GLU B 104 9475 4515 3793 244 -2295 -19 N +ATOM 1006 CA GLU B 104 12.236 8.298 7.937 1.00 47.23 C +ANISOU 1006 CA GLU B 104 9818 4499 3628 4 -2366 50 C +ATOM 1007 C GLU B 104 13.435 7.469 7.497 1.00 47.81 C +ANISOU 1007 C GLU B 104 9765 4814 3585 -271 -2304 102 C +ATOM 1008 O GLU B 104 13.387 6.241 7.539 1.00 47.85 O +ANISOU 1008 O GLU B 104 9482 5011 3688 -248 -2163 58 O +ATOM 1009 CB GLU B 104 12.442 8.859 9.366 1.00 48.46 C +ANISOU 1009 CB GLU B 104 10149 4522 3742 50 -2275 -4 C +ATOM 1010 CG GLU B 104 11.248 9.647 9.879 1.00 51.45 C +ANISOU 1010 CG GLU B 104 10644 4664 4242 355 -2296 -82 C +ATOM 1011 CD GLU B 104 11.339 10.107 11.321 1.00 55.86 C +ANISOU 1011 CD GLU B 104 11372 5093 4758 415 -2177 -163 C +ATOM 1012 OE1 GLU B 104 12.138 9.508 12.075 1.00 57.56 O +ANISOU 1012 OE1 GLU B 104 11523 5450 4897 250 -2044 -167 O ATOM 1013 OE2 GLU B 104 10.618 11.061 11.701 1.00 56.47 O1- ANISOU 1013 OE2 GLU B 104 11652 4926 4877 627 -2215 -223 O1- -ATOM 1014 N ARG B 105 14.501 8.135 7.082 1.00 48.23 N -ANISOU 1014 N ARG B 105 10033 4859 3432 -528 -2407 196 N -ATOM 1015 CA ARG B 105 15.727 7.499 6.618 1.00 50.14 C -ANISOU 1015 CA ARG B 105 10164 5338 3549 -794 -2350 253 C -ATOM 1016 C ARG B 105 16.484 6.772 7.734 1.00 50.47 C -ANISOU 1016 C ARG B 105 10056 5519 3600 -847 -2167 230 C -ATOM 1017 O ARG B 105 16.390 7.175 8.892 1.00 50.98 O -ANISOU 1017 O ARG B 105 10234 5464 3674 -781 -2129 202 O -ATOM 1018 CB ARG B 105 16.633 8.578 6.007 1.00 53.43 C -ANISOU 1018 CB ARG B 105 10871 5703 3726 -1065 -2519 372 C -ATOM 1019 CG ARG B 105 17.835 8.043 5.234 1.00 59.21 C -ANISOU 1019 CG ARG B 105 11485 6697 4315 -1346 -2479 439 C -ATOM 1020 CD ARG B 105 18.168 8.902 4.029 1.00 64.24 C -ANISOU 1020 CD ARG B 105 12344 7303 4759 -1566 -2674 541 C -ATOM 1021 NE ARG B 105 18.389 10.310 4.371 1.00 69.89 N -ANISOU 1021 NE ARG B 105 13434 7794 5328 -1669 -2848 622 N -ATOM 1022 CZ ARG B 105 17.694 11.322 3.850 1.00 74.66 C -ANISOU 1022 CZ ARG B 105 14307 8155 5905 -1620 -3061 659 C +ATOM 1014 N ARG B 105 14.501 8.135 7.082 1.00 48.23 N +ANISOU 1014 N ARG B 105 10033 4859 3432 -528 -2407 196 N +ATOM 1015 CA ARG B 105 15.727 7.499 6.618 1.00 50.14 C +ANISOU 1015 CA ARG B 105 10164 5338 3549 -794 -2350 253 C +ATOM 1016 C ARG B 105 16.484 6.772 7.734 1.00 50.47 C +ANISOU 1016 C ARG B 105 10056 5519 3600 -847 -2167 230 C +ATOM 1017 O ARG B 105 16.390 7.175 8.892 1.00 50.98 O +ANISOU 1017 O ARG B 105 10234 5464 3674 -781 -2129 202 O +ATOM 1018 CB ARG B 105 16.633 8.578 6.007 1.00 53.43 C +ANISOU 1018 CB ARG B 105 10871 5703 3726 -1065 -2519 372 C +ATOM 1019 CG ARG B 105 17.835 8.043 5.234 1.00 59.21 C +ANISOU 1019 CG ARG B 105 11485 6697 4315 -1346 -2479 439 C +ATOM 1020 CD ARG B 105 18.168 8.902 4.029 1.00 64.24 C +ANISOU 1020 CD ARG B 105 12344 7303 4759 -1566 -2674 541 C +ATOM 1021 NE ARG B 105 18.389 10.310 4.371 1.00 69.89 N +ANISOU 1021 NE ARG B 105 13434 7794 5328 -1669 -2848 622 N +ATOM 1022 CZ ARG B 105 17.694 11.322 3.850 1.00 74.66 C +ANISOU 1022 CZ ARG B 105 14307 8155 5905 -1620 -3061 659 C ATOM 1023 NH1 ARG B 105 16.726 11.090 2.969 1.00 74.10 N1+ ANISOU 1023 NH1 ARG B 105 14153 8052 5950 -1475 -3130 634 N1+ -ATOM 1024 NH2 ARG B 105 17.970 12.574 4.197 1.00 75.99 N -ANISOU 1024 NH2 ARG B 105 14840 8103 5931 -1723 -3219 728 N -ATOM 1025 N ALA B 106 17.234 5.697 7.382 1.00 50.22 N -ANISOU 1025 N ALA B 106 9782 5734 3567 -965 -2055 241 N -ATOM 1026 CA ALA B 106 18.074 4.942 8.309 1.00 50.25 C -ANISOU 1026 CA ALA B 106 9622 5888 3583 -1033 -1903 245 C -ATOM 1027 C ALA B 106 19.146 5.892 8.876 1.00 50.24 C -ANISOU 1027 C ALA B 106 9851 5852 3386 -1260 -1970 346 C -ATOM 1028 O ALA B 106 19.751 6.642 8.121 1.00 50.68 O -ANISOU 1028 O ALA B 106 10074 5913 3269 -1459 -2093 433 O -ATOM 1029 CB ALA B 106 18.733 3.783 7.582 1.00 49.97 C -ANISOU 1029 CB ALA B 106 9322 6098 3567 -1118 -1803 249 C -ATOM 1030 N LYS B 107 19.372 5.868 10.181 1.00 49.89 N -ANISOU 1030 N LYS B 107 9827 5777 3353 -1255 -1900 343 N -ATOM 1031 CA LYS B 107 20.300 6.796 10.835 1.00 50.99 C -ANISOU 1031 CA LYS B 107 10211 5865 3299 -1480 -1975 442 C -ATOM 1032 C LYS B 107 21.121 6.111 11.946 1.00 50.03 C -ANISOU 1032 C LYS B 107 9936 5889 3186 -1577 -1861 483 C -ATOM 1033 O LYS B 107 20.546 5.422 12.787 1.00 50.30 O -ANISOU 1033 O LYS B 107 9835 5908 3367 -1408 -1746 404 O -ATOM 1034 CB LYS B 107 19.435 7.926 11.421 1.00 54.61 C -ANISOU 1034 CB LYS B 107 10996 6020 3734 -1358 -2061 388 C -ATOM 1035 CG LYS B 107 20.105 9.135 12.050 1.00 61.13 C -ANISOU 1035 CG LYS B 107 12185 6699 4343 -1568 -2175 469 C -ATOM 1036 CD LYS B 107 19.026 10.007 12.759 1.00 67.66 C -ANISOU 1036 CD LYS B 107 13295 7209 5202 -1356 -2204 366 C -ATOM 1037 CE LYS B 107 17.937 9.159 13.436 1.00 72.92 C -ANISOU 1037 CE LYS B 107 13733 7877 6097 -1050 -2033 223 C +ATOM 1024 NH2 ARG B 105 17.970 12.574 4.197 1.00 75.99 N +ANISOU 1024 NH2 ARG B 105 14840 8103 5931 -1723 -3219 728 N +ATOM 1025 N ALA B 106 17.234 5.697 7.382 1.00 50.22 N +ANISOU 1025 N ALA B 106 9782 5734 3567 -965 -2055 241 N +ATOM 1026 CA ALA B 106 18.074 4.942 8.309 1.00 50.25 C +ANISOU 1026 CA ALA B 106 9622 5888 3583 -1033 -1903 245 C +ATOM 1027 C ALA B 106 19.146 5.892 8.876 1.00 50.24 C +ANISOU 1027 C ALA B 106 9851 5852 3386 -1260 -1970 346 C +ATOM 1028 O ALA B 106 19.751 6.642 8.121 1.00 50.68 O +ANISOU 1028 O ALA B 106 10074 5913 3269 -1459 -2093 433 O +ATOM 1029 CB ALA B 106 18.733 3.783 7.582 1.00 49.97 C +ANISOU 1029 CB ALA B 106 9322 6098 3567 -1118 -1803 249 C +ATOM 1030 N LYS B 107 19.372 5.868 10.181 1.00 49.89 N +ANISOU 1030 N LYS B 107 9827 5777 3353 -1255 -1900 343 N +ATOM 1031 CA LYS B 107 20.300 6.796 10.835 1.00 50.99 C +ANISOU 1031 CA LYS B 107 10211 5865 3299 -1480 -1975 442 C +ATOM 1032 C LYS B 107 21.121 6.111 11.946 1.00 50.03 C +ANISOU 1032 C LYS B 107 9936 5889 3186 -1577 -1861 483 C +ATOM 1033 O LYS B 107 20.546 5.422 12.787 1.00 50.30 O +ANISOU 1033 O LYS B 107 9835 5908 3367 -1408 -1746 404 O +ATOM 1034 CB LYS B 107 19.435 7.926 11.421 1.00 54.61 C +ANISOU 1034 CB LYS B 107 10996 6020 3734 -1358 -2061 388 C +ATOM 1035 CG LYS B 107 20.105 9.135 12.050 1.00 61.13 C +ANISOU 1035 CG LYS B 107 12185 6699 4343 -1568 -2175 469 C +ATOM 1036 CD LYS B 107 19.026 10.007 12.759 1.00 67.66 C +ANISOU 1036 CD LYS B 107 13295 7209 5202 -1356 -2204 366 C +ATOM 1037 CE LYS B 107 17.937 9.159 13.436 1.00 72.92 C +ANISOU 1037 CE LYS B 107 13733 7877 6097 -1050 -2033 223 C ATOM 1038 NZ LYS B 107 17.071 9.933 14.369 1.00 76.11 N1+ ANISOU 1038 NZ LYS B 107 14386 8017 6514 -866 -2012 117 N1+ -ATOM 1039 N ASN B 108 22.453 6.249 11.921 1.00 49.07 N -ANISOU 1039 N ASN B 108 9813 5922 2911 -1853 -1896 617 N -ATOM 1040 CA ASN B 108 23.308 5.642 12.949 1.00 49.58 C -ANISOU 1040 CA ASN B 108 9725 6131 2982 -1964 -1816 686 C -ATOM 1041 C ASN B 108 23.371 6.546 14.183 1.00 49.99 C -ANISOU 1041 C ASN B 108 10080 6008 2907 -2066 -1880 719 C -ATOM 1042 O ASN B 108 23.530 7.755 14.047 1.00 50.25 O -ANISOU 1042 O ASN B 108 10439 5898 2758 -2211 -2017 767 O -ATOM 1043 CB ASN B 108 24.734 5.373 12.437 1.00 50.89 C -ANISOU 1043 CB ASN B 108 9720 6567 3050 -2212 -1821 828 C -ATOM 1044 CG ASN B 108 24.837 4.268 11.413 1.00 54.70 C -ANISOU 1044 CG ASN B 108 9872 7250 3662 -2113 -1713 786 C -ATOM 1045 ND2 ASN B 108 25.527 3.181 11.741 1.00 54.84 N -ANISOU 1045 ND2 ASN B 108 9583 7469 3784 -2110 -1601 822 N -ATOM 1046 OD1 ASN B 108 24.321 4.383 10.309 1.00 56.78 O -ANISOU 1046 OD1 ASN B 108 10162 7485 3926 -2044 -1736 723 O -ATOM 1047 N ILE B 109 23.215 5.974 15.383 1.00 49.46 N -ANISOU 1047 N ILE B 109 9932 5938 2926 -2002 -1785 688 N -ATOM 1048 CA ILE B 109 23.247 6.750 16.621 1.00 50.07 C -ANISOU 1048 CA ILE B 109 10303 5850 2873 -2106 -1826 704 C -ATOM 1049 C ILE B 109 24.184 6.059 17.583 1.00 50.09 C -ANISOU 1049 C ILE B 109 10138 6028 2865 -2277 -1783 815 C -ATOM 1050 O ILE B 109 23.936 4.921 17.944 1.00 49.99 O -ANISOU 1050 O ILE B 109 9851 6116 3030 -2140 -1666 773 O -ATOM 1051 CB ILE B 109 21.852 6.814 17.254 1.00 51.04 C -ANISOU 1051 CB ILE B 109 10528 5760 3106 -1831 -1744 531 C -ATOM 1052 CG1 ILE B 109 20.775 7.275 16.246 1.00 51.86 C -ANISOU 1052 CG1 ILE B 109 10709 5712 3285 -1600 -1778 421 C -ATOM 1053 CG2 ILE B 109 21.882 7.658 18.529 1.00 51.42 C -ANISOU 1053 CG2 ILE B 109 10914 5626 2996 -1942 -1769 527 C -ATOM 1054 CD1 ILE B 109 20.823 8.744 15.857 1.00 53.06 C -ANISOU 1054 CD1 ILE B 109 11256 5650 3254 -1697 -1941 450 C -ATOM 1055 N GLN B 110 25.242 6.726 17.997 1.00 50.45 N -ANISOU 1055 N GLN B 110 10352 6111 2706 -2585 -1891 967 N -ATOM 1056 CA GLN B 110 26.239 6.152 18.880 1.00 51.68 C -ANISOU 1056 CA GLN B 110 10349 6447 2840 -2783 -1884 1109 C -ATOM 1057 C GLN B 110 25.876 6.366 20.344 1.00 53.17 C -ANISOU 1057 C GLN B 110 10753 6478 2969 -2817 -1865 1075 C -ATOM 1058 O GLN B 110 25.461 7.459 20.728 1.00 54.20 O -ANISOU 1058 O GLN B 110 11275 6372 2944 -2860 -1922 1018 O -ATOM 1059 CB GLN B 110 27.614 6.751 18.560 1.00 53.36 C -ANISOU 1059 CB GLN B 110 10611 6813 2851 -3131 -2019 1314 C -ATOM 1060 CG GLN B 110 28.762 6.057 19.272 1.00 56.43 C -ANISOU 1060 CG GLN B 110 10756 7442 3243 -3333 -2025 1494 C -ATOM 1061 CD GLN B 110 30.056 6.246 18.536 1.00 61.38 C -ANISOU 1061 CD GLN B 110 11245 8318 3759 -3590 -2110 1681 C -ATOM 1062 NE2 GLN B 110 31.142 6.255 19.287 1.00 63.18 N -ANISOU 1062 NE2 GLN B 110 11423 8699 3884 -3873 -2190 1880 N -ATOM 1063 OE1 GLN B 110 30.097 6.392 17.301 1.00 61.03 O -ANISOU 1063 OE1 GLN B 110 11137 8342 3709 -3554 -2108 1657 O -ATOM 1064 N THR B 111 26.021 5.315 21.166 1.00 53.08 N -ANISOU 1064 N THR B 111 10502 6589 3077 -2801 -1787 1106 N -ATOM 1065 CA THR B 111 25.677 5.376 22.579 1.00 53.41 C -ANISOU 1065 CA THR B 111 10723 6511 3060 -2848 -1755 1075 C -ATOM 1066 C THR B 111 26.537 4.396 23.395 1.00 54.22 C -ANISOU 1066 C THR B 111 10570 6819 3214 -3007 -1759 1232 C -ATOM 1067 O THR B 111 27.107 3.461 22.828 1.00 55.71 O -ANISOU 1067 O THR B 111 10393 7220 3554 -2967 -1743 1315 O -ATOM 1068 CB THR B 111 24.160 5.057 22.729 1.00 54.50 C -ANISOU 1068 CB THR B 111 10859 6494 3354 -2512 -1610 848 C -ATOM 1069 CG2 THR B 111 23.822 3.591 22.432 1.00 54.77 C -ANISOU 1069 CG2 THR B 111 10471 6688 3651 -2302 -1499 810 C -ATOM 1070 OG1 THR B 111 23.683 5.443 24.025 1.00 55.42 O -ANISOU 1070 OG1 THR B 111 11242 6452 3363 -2556 -1569 779 O -ATOM 1071 N LEU B 112 26.618 4.589 24.717 1.00 52.82 N -ANISOU 1071 N LEU B 112 10588 6569 2911 -3178 -1779 1270 N -ATOM 1072 CA LEU B 112 27.298 3.623 25.571 1.00 52.87 C -ANISOU 1072 CA LEU B 112 10363 6746 2976 -3316 -1794 1421 C -ATOM 1073 C LEU B 112 26.168 2.874 26.264 1.00 52.35 C -ANISOU 1073 C LEU B 112 10247 6595 3049 -3100 -1654 1262 C -ATOM 1074 O LEU B 112 25.359 3.477 26.982 1.00 52.49 O -ANISOU 1074 O LEU B 112 10569 6421 2952 -3080 -1598 1129 O -ATOM 1075 CB LEU B 112 28.234 4.259 26.628 1.00 53.55 C -ANISOU 1075 CB LEU B 112 10691 6841 2816 -3709 -1933 1604 C -ATOM 1076 CG LEU B 112 28.815 3.244 27.609 1.00 55.71 C -ANISOU 1076 CG LEU B 112 10737 7271 3159 -3844 -1961 1763 C -ATOM 1077 CD1 LEU B 112 29.904 2.416 26.976 1.00 56.17 C -ANISOU 1077 CD1 LEU B 112 10365 7602 3374 -3870 -2020 1954 C -ATOM 1078 CD2 LEU B 112 29.284 3.891 28.870 1.00 57.18 C -ANISOU 1078 CD2 LEU B 112 11242 7397 3087 -4200 -2071 1883 C -ATOM 1079 N PRO B 113 26.101 1.550 26.072 1.00 51.55 N -ANISOU 1079 N PRO B 113 9767 6635 3185 -2940 -1589 1273 N -ATOM 1080 CA PRO B 113 25.027 0.782 26.714 1.00 51.14 C -ANISOU 1080 CA PRO B 113 9654 6519 3257 -2760 -1465 1137 C -ATOM 1081 C PRO B 113 25.116 0.741 28.234 1.00 51.34 C -ANISOU 1081 C PRO B 113 9842 6514 3153 -2979 -1484 1200 C -ATOM 1082 O PRO B 113 26.195 0.780 28.824 1.00 51.28 O -ANISOU 1082 O PRO B 113 9851 6597 3038 -3263 -1609 1402 O -ATOM 1083 CB PRO B 113 25.210 -0.630 26.146 1.00 51.39 C -ANISOU 1083 CB PRO B 113 9259 6717 3549 -2602 -1434 1182 C -ATOM 1084 CG PRO B 113 26.048 -0.459 24.915 1.00 52.10 C -ANISOU 1084 CG PRO B 113 9205 6922 3667 -2601 -1491 1260 C -ATOM 1085 CD PRO B 113 26.956 0.694 25.229 1.00 50.69 C -ANISOU 1085 CD PRO B 113 9277 6744 3241 -2906 -1620 1399 C -ATOM 1086 N GLY B 114 23.947 0.644 28.843 1.00 51.24 N -ANISOU 1086 N GLY B 114 9938 6385 3149 -2847 -1358 1027 N -ATOM 1087 CA GLY B 114 23.756 0.372 30.249 1.00 51.08 C -ANISOU 1087 CA GLY B 114 10032 6343 3035 -3007 -1332 1044 C -ATOM 1088 C GLY B 114 23.714 -1.136 30.444 1.00 52.46 C -ANISOU 1088 C GLY B 114 9853 6655 3425 -2937 -1314 1109 C -ATOM 1089 O GLY B 114 24.252 -1.885 29.618 1.00 52.41 O -ANISOU 1089 O GLY B 114 9537 6771 3605 -2844 -1361 1199 O -ATOM 1090 N ILE B 115 23.076 -1.601 31.535 1.00 53.36 N -ANISOU 1090 N ILE B 115 10020 6745 3511 -2984 -1242 1059 N -ATOM 1091 CA ILE B 115 22.990 -3.021 31.902 1.00 54.51 C -ANISOU 1091 CA ILE B 115 9883 6994 3833 -2959 -1240 1130 C -ATOM 1092 C ILE B 115 21.586 -3.382 32.403 1.00 54.52 C -ANISOU 1092 C ILE B 115 9916 6941 3859 -2819 -1075 936 C -ATOM 1093 O ILE B 115 20.988 -2.636 33.176 1.00 55.46 O -ANISOU 1093 O ILE B 115 10318 6965 3788 -2891 -986 820 O -ATOM 1094 CB ILE B 115 23.999 -3.354 33.068 1.00 56.74 C -ANISOU 1094 CB ILE B 115 10198 7351 4009 -3305 -1387 1366 C -ATOM 1095 CG1 ILE B 115 25.466 -3.039 32.728 1.00 59.27 C -ANISOU 1095 CG1 ILE B 115 10461 7764 4296 -3486 -1565 1594 C -ATOM 1096 CG2 ILE B 115 23.863 -4.796 33.564 1.00 57.74 C -ANISOU 1096 CG2 ILE B 115 10076 7558 4304 -3297 -1404 1446 C -ATOM 1097 CD1 ILE B 115 26.044 -3.878 31.688 1.00 61.42 C -ANISOU 1097 CD1 ILE B 115 10361 8157 4819 -3311 -1609 1678 C -ATOM 1098 N PHE B 116 21.103 -4.565 32.038 1.00 53.44 N -ANISOU 1098 N PHE B 116 9492 6870 3944 -2643 -1034 913 N -ATOM 1099 CA PHE B 116 19.892 -5.160 32.571 1.00 52.78 C -ANISOU 1099 CA PHE B 116 9376 6781 3898 -2558 -902 780 C -ATOM 1100 C PHE B 116 20.450 -6.250 33.482 1.00 53.79 C -ANISOU 1100 C PHE B 116 9392 6990 4054 -2773 -1006 968 C -ATOM 1101 O PHE B 116 21.150 -7.142 32.995 1.00 53.74 O -ANISOU 1101 O PHE B 116 9140 7051 4231 -2739 -1118 1109 O -ATOM 1102 CB PHE B 116 19.068 -5.830 31.454 1.00 51.81 C -ANISOU 1102 CB PHE B 116 8999 6679 4007 -2247 -826 660 C -ATOM 1103 CG PHE B 116 17.965 -5.007 30.831 1.00 51.33 C -ANISOU 1103 CG PHE B 116 9025 6542 3935 -2011 -687 440 C -ATOM 1104 CD1 PHE B 116 17.898 -3.633 31.034 1.00 51.50 C -ANISOU 1104 CD1 PHE B 116 9342 6456 3767 -2042 -648 356 C -ATOM 1105 CD2 PHE B 116 17.023 -5.594 30.005 1.00 51.33 C -ANISOU 1105 CD2 PHE B 116 8819 6566 4116 -1761 -612 327 C -ATOM 1106 CE1 PHE B 116 16.903 -2.874 30.436 1.00 51.61 C -ANISOU 1106 CE1 PHE B 116 9430 6387 3795 -1803 -537 167 C -ATOM 1107 CE2 PHE B 116 16.023 -4.832 29.414 1.00 51.67 C -ANISOU 1107 CE2 PHE B 116 8922 6547 4164 -1543 -505 148 C -ATOM 1108 CZ PHE B 116 15.965 -3.483 29.640 1.00 51.43 C -ANISOU 1108 CZ PHE B 116 9172 6407 3963 -1553 -468 69 C -ATOM 1109 N LYS B 117 20.205 -6.166 34.793 1.00 54.20 N -ANISOU 1109 N LYS B 117 9635 7032 3925 -2999 -980 977 N -ATOM 1110 CA LYS B 117 20.675 -7.186 35.720 1.00 54.98 C -ANISOU 1110 CA LYS B 117 9652 7200 4038 -3226 -1095 1165 C -ATOM 1111 C LYS B 117 19.534 -8.152 35.952 1.00 54.42 C -ANISOU 1111 C LYS B 117 9454 7160 4064 -3127 -988 1063 C -ATOM 1112 O LYS B 117 18.495 -7.763 36.482 1.00 53.95 O -ANISOU 1112 O LYS B 117 9542 7082 3873 -3123 -824 892 O -ATOM 1113 CB LYS B 117 21.163 -6.562 37.052 1.00 58.35 C -ANISOU 1113 CB LYS B 117 10378 7610 4182 -3588 -1152 1262 C -ATOM 1114 CG LYS B 117 22.426 -5.715 36.892 1.00 64.52 C -ANISOU 1114 CG LYS B 117 11275 8381 4858 -3746 -1298 1412 C -ATOM 1115 CD LYS B 117 22.924 -5.127 38.226 1.00 72.43 C -ANISOU 1115 CD LYS B 117 12593 9364 5563 -4140 -1373 1522 C -ATOM 1116 CE LYS B 117 24.318 -4.538 38.106 1.00 78.37 C -ANISOU 1116 CE LYS B 117 13401 10142 6235 -4343 -1567 1736 C +ATOM 1039 N ASN B 108 22.453 6.249 11.921 1.00 49.07 N +ANISOU 1039 N ASN B 108 9813 5922 2911 -1853 -1896 617 N +ATOM 1040 CA ASN B 108 23.308 5.642 12.949 1.00 49.58 C +ANISOU 1040 CA ASN B 108 9725 6131 2982 -1964 -1816 686 C +ATOM 1041 C ASN B 108 23.371 6.546 14.183 1.00 49.99 C +ANISOU 1041 C ASN B 108 10080 6008 2907 -2066 -1880 719 C +ATOM 1042 O ASN B 108 23.530 7.755 14.047 1.00 50.25 O +ANISOU 1042 O ASN B 108 10439 5898 2758 -2211 -2017 767 O +ATOM 1043 CB ASN B 108 24.734 5.373 12.437 1.00 50.89 C +ANISOU 1043 CB ASN B 108 9720 6567 3050 -2212 -1821 828 C +ATOM 1044 CG ASN B 108 24.837 4.268 11.413 1.00 54.70 C +ANISOU 1044 CG ASN B 108 9872 7250 3662 -2113 -1713 786 C +ATOM 1045 ND2 ASN B 108 25.527 3.181 11.741 1.00 54.84 N +ANISOU 1045 ND2 ASN B 108 9583 7469 3784 -2110 -1601 822 N +ATOM 1046 OD1 ASN B 108 24.321 4.383 10.309 1.00 56.78 O +ANISOU 1046 OD1 ASN B 108 10162 7485 3926 -2044 -1736 723 O +ATOM 1047 N ILE B 109 23.215 5.974 15.383 1.00 49.46 N +ANISOU 1047 N ILE B 109 9932 5938 2926 -2002 -1785 688 N +ATOM 1048 CA ILE B 109 23.247 6.750 16.621 1.00 50.07 C +ANISOU 1048 CA ILE B 109 10303 5850 2873 -2106 -1826 704 C +ATOM 1049 C ILE B 109 24.184 6.059 17.583 1.00 50.09 C +ANISOU 1049 C ILE B 109 10138 6028 2865 -2277 -1783 815 C +ATOM 1050 O ILE B 109 23.936 4.921 17.944 1.00 49.99 O +ANISOU 1050 O ILE B 109 9851 6116 3030 -2140 -1666 773 O +ATOM 1051 CB ILE B 109 21.852 6.814 17.254 1.00 51.04 C +ANISOU 1051 CB ILE B 109 10528 5760 3106 -1831 -1744 531 C +ATOM 1052 CG1 ILE B 109 20.775 7.275 16.246 1.00 51.86 C +ANISOU 1052 CG1 ILE B 109 10709 5712 3285 -1600 -1778 421 C +ATOM 1053 CG2 ILE B 109 21.882 7.658 18.529 1.00 51.42 C +ANISOU 1053 CG2 ILE B 109 10914 5626 2996 -1942 -1769 527 C +ATOM 1054 CD1 ILE B 109 20.823 8.744 15.857 1.00 53.06 C +ANISOU 1054 CD1 ILE B 109 11256 5650 3254 -1697 -1941 450 C +ATOM 1055 N GLN B 110 25.242 6.726 17.997 1.00 50.45 N +ANISOU 1055 N GLN B 110 10352 6111 2706 -2585 -1891 967 N +ATOM 1056 CA GLN B 110 26.239 6.152 18.880 1.00 51.68 C +ANISOU 1056 CA GLN B 110 10349 6447 2840 -2783 -1884 1109 C +ATOM 1057 C GLN B 110 25.876 6.366 20.344 1.00 53.17 C +ANISOU 1057 C GLN B 110 10753 6478 2969 -2817 -1865 1075 C +ATOM 1058 O GLN B 110 25.461 7.459 20.728 1.00 54.20 O +ANISOU 1058 O GLN B 110 11275 6372 2944 -2860 -1922 1018 O +ATOM 1059 CB GLN B 110 27.614 6.751 18.560 1.00 53.36 C +ANISOU 1059 CB GLN B 110 10611 6813 2851 -3131 -2019 1314 C +ATOM 1060 CG GLN B 110 28.762 6.057 19.272 1.00 56.43 C +ANISOU 1060 CG GLN B 110 10756 7442 3243 -3333 -2025 1494 C +ATOM 1061 CD GLN B 110 30.056 6.246 18.536 1.00 61.38 C +ANISOU 1061 CD GLN B 110 11245 8318 3759 -3590 -2110 1681 C +ATOM 1062 NE2 GLN B 110 31.142 6.255 19.287 1.00 63.18 N +ANISOU 1062 NE2 GLN B 110 11423 8699 3884 -3873 -2190 1880 N +ATOM 1063 OE1 GLN B 110 30.097 6.392 17.301 1.00 61.03 O +ANISOU 1063 OE1 GLN B 110 11137 8342 3709 -3554 -2108 1657 O +ATOM 1064 N THR B 111 26.021 5.315 21.166 1.00 53.08 N +ANISOU 1064 N THR B 111 10502 6589 3077 -2801 -1787 1106 N +ATOM 1065 CA THR B 111 25.677 5.376 22.579 1.00 53.41 C +ANISOU 1065 CA THR B 111 10723 6511 3060 -2848 -1755 1075 C +ATOM 1066 C THR B 111 26.537 4.396 23.395 1.00 54.22 C +ANISOU 1066 C THR B 111 10570 6819 3214 -3007 -1759 1232 C +ATOM 1067 O THR B 111 27.107 3.461 22.828 1.00 55.71 O +ANISOU 1067 O THR B 111 10393 7220 3554 -2967 -1743 1315 O +ATOM 1068 CB THR B 111 24.160 5.057 22.729 1.00 54.50 C +ANISOU 1068 CB THR B 111 10859 6494 3354 -2512 -1610 848 C +ATOM 1069 CG2 THR B 111 23.822 3.591 22.432 1.00 54.77 C +ANISOU 1069 CG2 THR B 111 10471 6688 3651 -2302 -1499 810 C +ATOM 1070 OG1 THR B 111 23.683 5.443 24.025 1.00 55.42 O +ANISOU 1070 OG1 THR B 111 11242 6452 3363 -2556 -1569 779 O +ATOM 1071 N LEU B 112 26.618 4.589 24.717 1.00 52.82 N +ANISOU 1071 N LEU B 112 10588 6569 2911 -3178 -1779 1270 N +ATOM 1072 CA LEU B 112 27.298 3.623 25.571 1.00 52.87 C +ANISOU 1072 CA LEU B 112 10363 6746 2976 -3316 -1794 1421 C +ATOM 1073 C LEU B 112 26.168 2.874 26.264 1.00 52.35 C +ANISOU 1073 C LEU B 112 10247 6595 3049 -3100 -1654 1262 C +ATOM 1074 O LEU B 112 25.359 3.477 26.982 1.00 52.49 O +ANISOU 1074 O LEU B 112 10569 6421 2952 -3080 -1598 1129 O +ATOM 1075 CB LEU B 112 28.234 4.259 26.628 1.00 53.55 C +ANISOU 1075 CB LEU B 112 10691 6841 2816 -3709 -1933 1604 C +ATOM 1076 CG LEU B 112 28.815 3.244 27.609 1.00 55.71 C +ANISOU 1076 CG LEU B 112 10737 7271 3159 -3844 -1961 1763 C +ATOM 1077 CD1 LEU B 112 29.904 2.416 26.976 1.00 56.17 C +ANISOU 1077 CD1 LEU B 112 10365 7602 3374 -3870 -2020 1954 C +ATOM 1078 CD2 LEU B 112 29.284 3.891 28.870 1.00 57.18 C +ANISOU 1078 CD2 LEU B 112 11242 7397 3087 -4200 -2071 1883 C +ATOM 1079 N PRO B 113 26.101 1.550 26.072 1.00 51.55 N +ANISOU 1079 N PRO B 113 9767 6635 3185 -2940 -1589 1273 N +ATOM 1080 CA PRO B 113 25.027 0.782 26.714 1.00 51.14 C +ANISOU 1080 CA PRO B 113 9654 6519 3257 -2760 -1465 1137 C +ATOM 1081 C PRO B 113 25.116 0.741 28.234 1.00 51.34 C +ANISOU 1081 C PRO B 113 9842 6514 3153 -2979 -1484 1200 C +ATOM 1082 O PRO B 113 26.195 0.780 28.824 1.00 51.28 O +ANISOU 1082 O PRO B 113 9851 6597 3038 -3263 -1609 1402 O +ATOM 1083 CB PRO B 113 25.210 -0.630 26.146 1.00 51.39 C +ANISOU 1083 CB PRO B 113 9259 6717 3549 -2602 -1434 1182 C +ATOM 1084 CG PRO B 113 26.048 -0.459 24.915 1.00 52.10 C +ANISOU 1084 CG PRO B 113 9205 6922 3667 -2601 -1491 1260 C +ATOM 1085 CD PRO B 113 26.956 0.694 25.229 1.00 50.69 C +ANISOU 1085 CD PRO B 113 9277 6744 3241 -2906 -1620 1399 C +ATOM 1086 N GLY B 114 23.947 0.644 28.843 1.00 51.24 N +ANISOU 1086 N GLY B 114 9938 6385 3149 -2847 -1358 1027 N +ATOM 1087 CA GLY B 114 23.756 0.372 30.249 1.00 51.08 C +ANISOU 1087 CA GLY B 114 10032 6343 3035 -3007 -1332 1044 C +ATOM 1088 C GLY B 114 23.714 -1.136 30.444 1.00 52.46 C +ANISOU 1088 C GLY B 114 9853 6655 3425 -2937 -1314 1109 C +ATOM 1089 O GLY B 114 24.252 -1.885 29.618 1.00 52.41 O +ANISOU 1089 O GLY B 114 9537 6771 3605 -2844 -1361 1199 O +ATOM 1090 N ILE B 115 23.076 -1.601 31.535 1.00 53.36 N +ANISOU 1090 N ILE B 115 10020 6745 3511 -2984 -1242 1059 N +ATOM 1091 CA ILE B 115 22.990 -3.021 31.902 1.00 54.51 C +ANISOU 1091 CA ILE B 115 9883 6994 3833 -2959 -1240 1130 C +ATOM 1092 C ILE B 115 21.586 -3.382 32.403 1.00 54.52 C +ANISOU 1092 C ILE B 115 9916 6941 3859 -2819 -1075 936 C +ATOM 1093 O ILE B 115 20.988 -2.636 33.176 1.00 55.46 O +ANISOU 1093 O ILE B 115 10318 6965 3788 -2891 -986 820 O +ATOM 1094 CB ILE B 115 23.999 -3.354 33.068 1.00 56.74 C +ANISOU 1094 CB ILE B 115 10198 7351 4009 -3305 -1387 1366 C +ATOM 1095 CG1 ILE B 115 25.466 -3.039 32.728 1.00 59.27 C +ANISOU 1095 CG1 ILE B 115 10461 7764 4296 -3486 -1565 1594 C +ATOM 1096 CG2 ILE B 115 23.863 -4.796 33.564 1.00 57.74 C +ANISOU 1096 CG2 ILE B 115 10076 7558 4304 -3297 -1404 1446 C +ATOM 1097 CD1 ILE B 115 26.044 -3.878 31.688 1.00 61.42 C +ANISOU 1097 CD1 ILE B 115 10361 8157 4819 -3311 -1609 1678 C +ATOM 1098 N PHE B 116 21.103 -4.565 32.038 1.00 53.44 N +ANISOU 1098 N PHE B 116 9492 6870 3944 -2643 -1034 913 N +ATOM 1099 CA PHE B 116 19.892 -5.160 32.571 1.00 52.78 C +ANISOU 1099 CA PHE B 116 9376 6781 3898 -2558 -902 780 C +ATOM 1100 C PHE B 116 20.450 -6.250 33.482 1.00 53.79 C +ANISOU 1100 C PHE B 116 9392 6990 4054 -2773 -1006 968 C +ATOM 1101 O PHE B 116 21.150 -7.142 32.995 1.00 53.74 O +ANISOU 1101 O PHE B 116 9140 7051 4231 -2739 -1118 1109 O +ATOM 1102 CB PHE B 116 19.068 -5.830 31.454 1.00 51.81 C +ANISOU 1102 CB PHE B 116 8999 6679 4007 -2247 -826 660 C +ATOM 1103 CG PHE B 116 17.965 -5.007 30.831 1.00 51.33 C +ANISOU 1103 CG PHE B 116 9025 6542 3935 -2011 -687 440 C +ATOM 1104 CD1 PHE B 116 17.898 -3.633 31.034 1.00 51.50 C +ANISOU 1104 CD1 PHE B 116 9342 6456 3767 -2042 -648 356 C +ATOM 1105 CD2 PHE B 116 17.023 -5.594 30.005 1.00 51.33 C +ANISOU 1105 CD2 PHE B 116 8819 6566 4116 -1761 -612 327 C +ATOM 1106 CE1 PHE B 116 16.903 -2.874 30.436 1.00 51.61 C +ANISOU 1106 CE1 PHE B 116 9430 6387 3795 -1803 -537 167 C +ATOM 1107 CE2 PHE B 116 16.023 -4.832 29.414 1.00 51.67 C +ANISOU 1107 CE2 PHE B 116 8922 6547 4164 -1543 -505 148 C +ATOM 1108 CZ PHE B 116 15.965 -3.483 29.640 1.00 51.43 C +ANISOU 1108 CZ PHE B 116 9172 6407 3963 -1553 -468 69 C +ATOM 1109 N LYS B 117 20.205 -6.166 34.793 1.00 54.20 N +ANISOU 1109 N LYS B 117 9635 7032 3925 -2999 -980 977 N +ATOM 1110 CA LYS B 117 20.675 -7.186 35.720 1.00 54.98 C +ANISOU 1110 CA LYS B 117 9652 7200 4038 -3226 -1095 1165 C +ATOM 1111 C LYS B 117 19.534 -8.152 35.952 1.00 54.42 C +ANISOU 1111 C LYS B 117 9454 7160 4064 -3127 -988 1063 C +ATOM 1112 O LYS B 117 18.495 -7.763 36.482 1.00 53.95 O +ANISOU 1112 O LYS B 117 9542 7082 3873 -3123 -824 892 O +ATOM 1113 CB LYS B 117 21.163 -6.562 37.052 1.00 58.35 C +ANISOU 1113 CB LYS B 117 10378 7610 4182 -3588 -1152 1262 C +ATOM 1114 CG LYS B 117 22.426 -5.715 36.892 1.00 64.52 C +ANISOU 1114 CG LYS B 117 11275 8381 4858 -3746 -1298 1412 C +ATOM 1115 CD LYS B 117 22.924 -5.127 38.226 1.00 72.43 C +ANISOU 1115 CD LYS B 117 12593 9364 5563 -4140 -1373 1522 C +ATOM 1116 CE LYS B 117 24.318 -4.538 38.106 1.00 78.37 C +ANISOU 1116 CE LYS B 117 13401 10142 6235 -4343 -1567 1736 C ATOM 1117 NZ LYS B 117 24.726 -3.716 39.294 1.00 81.72 N1+ ANISOU 1117 NZ LYS B 117 14201 10522 6327 -4731 -1630 1811 N1+ -ATOM 1118 N THR B 118 19.698 -9.404 35.516 1.00 54.38 N -ANISOU 1118 N THR B 118 9173 7197 4291 -3037 -1074 1161 N -ATOM 1119 CA THR B 118 18.649 -10.415 35.688 1.00 55.12 C -ANISOU 1119 CA THR B 118 9142 7321 4480 -2966 -998 1086 C -ATOM 1120 C THR B 118 19.122 -11.552 36.623 1.00 55.46 C -ANISOU 1120 C THR B 118 9125 7399 4549 -3205 -1152 1297 C -ATOM 1121 O THR B 118 20.309 -11.637 36.932 1.00 54.93 O -ANISOU 1121 O THR B 118 9057 7333 4478 -3369 -1327 1507 O -ATOM 1122 CB THR B 118 18.108 -10.934 34.307 1.00 56.37 C -ANISOU 1122 CB THR B 118 9063 7475 4881 -2634 -945 975 C -ATOM 1123 CG2 THR B 118 18.004 -9.845 33.240 1.00 56.76 C -ANISOU 1123 CG2 THR B 118 9151 7484 4930 -2418 -864 834 C -ATOM 1124 OG1 THR B 118 18.908 -12.016 33.827 1.00 57.08 O -ANISOU 1124 OG1 THR B 118 8939 7570 5180 -2594 -1099 1135 O -ATOM 1125 N LYS B 119 18.204 -12.446 37.039 1.00 56.54 N -ANISOU 1125 N LYS B 119 9202 7563 4717 -3228 -1101 1254 N -ATOM 1126 CA LYS B 119 18.581 -13.582 37.889 1.00 57.99 C -ANISOU 1126 CA LYS B 119 9339 7763 4931 -3453 -1263 1458 C -ATOM 1127 C LYS B 119 19.455 -14.612 37.130 1.00 59.75 C -ANISOU 1127 C LYS B 119 9321 7948 5433 -3322 -1446 1623 C -ATOM 1128 O LYS B 119 20.188 -15.379 37.765 1.00 60.70 O -ANISOU 1128 O LYS B 119 9406 8058 5596 -3503 -1635 1846 O -ATOM 1129 CB LYS B 119 17.344 -14.243 38.520 1.00 59.02 C -ANISOU 1129 CB LYS B 119 9479 7940 5004 -3533 -1163 1370 C -ATOM 1130 CG LYS B 119 16.439 -14.917 37.508 1.00 62.92 C -ANISOU 1130 CG LYS B 119 9773 8438 5698 -3257 -1080 1236 C -ATOM 1131 CD LYS B 119 15.125 -15.359 38.137 1.00 67.54 C -ANISOU 1131 CD LYS B 119 10373 9101 6187 -3353 -954 1135 C -ATOM 1132 CE LYS B 119 14.458 -16.450 37.344 1.00 71.31 C -ANISOU 1132 CE LYS B 119 10644 9578 6874 -3187 -969 1105 C +ATOM 1118 N THR B 118 19.698 -9.404 35.516 1.00 54.38 N +ANISOU 1118 N THR B 118 9173 7197 4291 -3037 -1074 1161 N +ATOM 1119 CA THR B 118 18.649 -10.415 35.688 1.00 55.12 C +ANISOU 1119 CA THR B 118 9142 7321 4480 -2966 -998 1086 C +ATOM 1120 C THR B 118 19.122 -11.552 36.623 1.00 55.46 C +ANISOU 1120 C THR B 118 9125 7399 4549 -3205 -1152 1297 C +ATOM 1121 O THR B 118 20.309 -11.637 36.932 1.00 54.93 O +ANISOU 1121 O THR B 118 9057 7333 4478 -3369 -1327 1507 O +ATOM 1122 CB THR B 118 18.108 -10.934 34.307 1.00 56.37 C +ANISOU 1122 CB THR B 118 9063 7475 4881 -2634 -945 975 C +ATOM 1123 CG2 THR B 118 18.004 -9.845 33.240 1.00 56.76 C +ANISOU 1123 CG2 THR B 118 9151 7484 4930 -2418 -864 834 C +ATOM 1124 OG1 THR B 118 18.908 -12.016 33.827 1.00 57.08 O +ANISOU 1124 OG1 THR B 118 8939 7570 5180 -2594 -1099 1135 O +ATOM 1125 N LYS B 119 18.204 -12.446 37.039 1.00 56.54 N +ANISOU 1125 N LYS B 119 9202 7563 4717 -3228 -1101 1254 N +ATOM 1126 CA LYS B 119 18.581 -13.582 37.889 1.00 57.99 C +ANISOU 1126 CA LYS B 119 9339 7763 4931 -3453 -1263 1458 C +ATOM 1127 C LYS B 119 19.455 -14.612 37.130 1.00 59.75 C +ANISOU 1127 C LYS B 119 9321 7948 5433 -3322 -1446 1623 C +ATOM 1128 O LYS B 119 20.188 -15.379 37.765 1.00 60.70 O +ANISOU 1128 O LYS B 119 9406 8058 5596 -3503 -1635 1846 O +ATOM 1129 CB LYS B 119 17.344 -14.243 38.520 1.00 59.02 C +ANISOU 1129 CB LYS B 119 9479 7940 5004 -3533 -1163 1370 C +ATOM 1130 CG LYS B 119 16.439 -14.917 37.508 1.00 62.92 C +ANISOU 1130 CG LYS B 119 9773 8438 5698 -3257 -1080 1236 C +ATOM 1131 CD LYS B 119 15.125 -15.359 38.137 1.00 67.54 C +ANISOU 1131 CD LYS B 119 10373 9101 6187 -3353 -954 1135 C +ATOM 1132 CE LYS B 119 14.458 -16.450 37.344 1.00 71.31 C +ANISOU 1132 CE LYS B 119 10644 9578 6874 -3187 -969 1105 C ATOM 1133 NZ LYS B 119 14.215 -16.038 35.941 1.00 73.76 N1+ ANISOU 1133 NZ LYS B 119 10833 9860 7334 -2849 -885 956 N1+ -ATOM 1134 N ASP B 120 19.420 -14.581 35.785 1.00 59.75 N -ANISOU 1134 N ASP B 120 9167 7924 5611 -3013 -1392 1519 N -ATOM 1135 CA ASP B 120 20.194 -15.451 34.914 1.00 60.42 C -ANISOU 1135 CA ASP B 120 9031 7971 5953 -2845 -1519 1627 C -ATOM 1136 C ASP B 120 21.391 -14.750 34.250 1.00 60.48 C -ANISOU 1136 C ASP B 120 8988 7992 5999 -2770 -1576 1700 C -ATOM 1137 O ASP B 120 21.916 -15.272 33.267 1.00 61.29 O -ANISOU 1137 O ASP B 120 8898 8077 6309 -2566 -1619 1727 O -ATOM 1138 CB ASP B 120 19.285 -16.013 33.812 1.00 62.69 C -ANISOU 1138 CB ASP B 120 9183 8231 6406 -2567 -1415 1455 C -ATOM 1139 CG ASP B 120 18.106 -16.802 34.327 1.00 67.05 C -ANISOU 1139 CG ASP B 120 9750 8788 6940 -2637 -1370 1394 C -ATOM 1140 OD1 ASP B 120 18.317 -17.705 35.165 1.00 67.93 O -ANISOU 1140 OD1 ASP B 120 9867 8879 7065 -2823 -1503 1553 O +ATOM 1134 N ASP B 120 19.420 -14.581 35.785 1.00 59.75 N +ANISOU 1134 N ASP B 120 9167 7924 5611 -3013 -1392 1519 N +ATOM 1135 CA ASP B 120 20.194 -15.451 34.914 1.00 60.42 C +ANISOU 1135 CA ASP B 120 9031 7971 5953 -2845 -1519 1627 C +ATOM 1136 C ASP B 120 21.391 -14.750 34.250 1.00 60.48 C +ANISOU 1136 C ASP B 120 8988 7992 5999 -2770 -1576 1700 C +ATOM 1137 O ASP B 120 21.916 -15.272 33.267 1.00 61.29 O +ANISOU 1137 O ASP B 120 8898 8077 6309 -2566 -1619 1727 O +ATOM 1138 CB ASP B 120 19.285 -16.013 33.812 1.00 62.69 C +ANISOU 1138 CB ASP B 120 9183 8231 6406 -2567 -1415 1455 C +ATOM 1139 CG ASP B 120 18.106 -16.802 34.327 1.00 67.05 C +ANISOU 1139 CG ASP B 120 9750 8788 6940 -2637 -1370 1394 C +ATOM 1140 OD1 ASP B 120 18.317 -17.705 35.165 1.00 67.93 O +ANISOU 1140 OD1 ASP B 120 9867 8879 7065 -2823 -1503 1553 O ATOM 1141 OD2 ASP B 120 16.971 -16.521 33.891 1.00 69.13 O1- ANISOU 1141 OD2 ASP B 120 10014 9081 7173 -2513 -1209 1200 O1- -ATOM 1142 N GLY B 121 21.784 -13.577 34.739 1.00 59.26 N -ANISOU 1142 N GLY B 121 9009 7869 5636 -2935 -1565 1721 N -ATOM 1143 CA GLY B 121 22.909 -12.859 34.171 1.00 59.13 C -ANISOU 1143 CA GLY B 121 8956 7883 5625 -2909 -1627 1804 C -ATOM 1144 C GLY B 121 22.612 -11.454 33.689 1.00 58.67 C -ANISOU 1144 C GLY B 121 9061 7821 5408 -2851 -1494 1636 C -ATOM 1145 O GLY B 121 21.458 -11.018 33.658 1.00 59.13 O -ANISOU 1145 O GLY B 121 9239 7846 5381 -2771 -1335 1431 O -ATOM 1146 N ASP B 122 23.665 -10.736 33.310 1.00 57.43 N -ANISOU 1146 N ASP B 122 8905 7701 5215 -2891 -1565 1732 N -ATOM 1147 CA ASP B 122 23.536 -9.376 32.831 1.00 57.41 C -ANISOU 1147 CA ASP B 122 9076 7680 5058 -2859 -1474 1602 C -ATOM 1148 C ASP B 122 23.469 -9.326 31.313 1.00 56.23 C -ANISOU 1148 C ASP B 122 8767 7533 5063 -2567 -1406 1488 C -ATOM 1149 O ASP B 122 24.106 -10.130 30.630 1.00 56.31 O -ANISOU 1149 O ASP B 122 8533 7592 5272 -2448 -1467 1573 O -ATOM 1150 CB ASP B 122 24.704 -8.514 33.333 1.00 59.79 C -ANISOU 1150 CB ASP B 122 9512 8022 5185 -3125 -1602 1781 C -ATOM 1151 CG ASP B 122 24.688 -8.215 34.813 1.00 67.45 C -ANISOU 1151 CG ASP B 122 10728 8973 5927 -3450 -1653 1862 C -ATOM 1152 OD1 ASP B 122 23.819 -8.765 35.526 1.00 69.36 O -ANISOU 1152 OD1 ASP B 122 11020 9184 6151 -3479 -1590 1794 O +ATOM 1142 N GLY B 121 21.784 -13.577 34.739 1.00 59.26 N +ANISOU 1142 N GLY B 121 9009 7869 5636 -2935 -1565 1721 N +ATOM 1143 CA GLY B 121 22.909 -12.859 34.171 1.00 59.13 C +ANISOU 1143 CA GLY B 121 8956 7883 5625 -2909 -1627 1804 C +ATOM 1144 C GLY B 121 22.612 -11.454 33.689 1.00 58.67 C +ANISOU 1144 C GLY B 121 9061 7821 5408 -2851 -1494 1636 C +ATOM 1145 O GLY B 121 21.458 -11.018 33.658 1.00 59.13 O +ANISOU 1145 O GLY B 121 9239 7846 5381 -2771 -1335 1431 O +ATOM 1146 N ASP B 122 23.665 -10.736 33.310 1.00 57.43 N +ANISOU 1146 N ASP B 122 8905 7701 5215 -2891 -1565 1732 N +ATOM 1147 CA ASP B 122 23.536 -9.376 32.831 1.00 57.41 C +ANISOU 1147 CA ASP B 122 9076 7680 5058 -2859 -1474 1602 C +ATOM 1148 C ASP B 122 23.469 -9.326 31.313 1.00 56.23 C +ANISOU 1148 C ASP B 122 8767 7533 5063 -2567 -1406 1488 C +ATOM 1149 O ASP B 122 24.106 -10.130 30.630 1.00 56.31 O +ANISOU 1149 O ASP B 122 8533 7592 5272 -2448 -1467 1573 O +ATOM 1150 CB ASP B 122 24.704 -8.514 33.333 1.00 59.79 C +ANISOU 1150 CB ASP B 122 9512 8022 5185 -3125 -1602 1781 C +ATOM 1151 CG ASP B 122 24.688 -8.215 34.813 1.00 67.45 C +ANISOU 1151 CG ASP B 122 10728 8973 5927 -3450 -1653 1862 C +ATOM 1152 OD1 ASP B 122 23.819 -8.765 35.526 1.00 69.36 O +ANISOU 1152 OD1 ASP B 122 11020 9184 6151 -3479 -1590 1794 O ATOM 1153 OD2 ASP B 122 25.546 -7.434 35.265 1.00 71.77 O1- ANISOU 1153 OD2 ASP B 122 11426 9544 6298 -3696 -1757 1999 O1- -ATOM 1154 N ILE B 123 22.697 -8.366 30.794 1.00 54.73 N -ANISOU 1154 N ILE B 123 8728 7289 4777 -2452 -1279 1291 N -ATOM 1155 CA ILE B 123 22.487 -8.138 29.364 1.00 53.70 C -ANISOU 1155 CA ILE B 123 8499 7153 4752 -2200 -1212 1168 C -ATOM 1156 C ILE B 123 22.745 -6.640 29.077 1.00 51.85 C -ANISOU 1156 C ILE B 123 8485 6885 4328 -2261 -1205 1127 C -ATOM 1157 O ILE B 123 22.440 -5.799 29.915 1.00 51.64 O -ANISOU 1157 O ILE B 123 8723 6795 4103 -2405 -1181 1089 O -ATOM 1158 CB ILE B 123 21.016 -8.509 28.983 1.00 54.51 C -ANISOU 1158 CB ILE B 123 8570 7202 4939 -1981 -1073 957 C -ATOM 1159 CG1 ILE B 123 20.596 -9.893 29.507 1.00 56.86 C -ANISOU 1159 CG1 ILE B 123 8720 7514 5371 -1978 -1083 993 C -ATOM 1160 CG2 ILE B 123 20.767 -8.400 27.490 1.00 55.04 C -ANISOU 1160 CG2 ILE B 123 8528 7264 5120 -1736 -1021 841 C -ATOM 1161 CD1 ILE B 123 19.069 -10.193 29.352 1.00 58.54 C -ANISOU 1161 CD1 ILE B 123 8921 7696 5625 -1824 -950 803 C -ATOM 1162 N GLY B 124 23.278 -6.317 27.902 1.00 50.06 N -ANISOU 1162 N GLY B 124 8172 6694 4152 -2160 -1225 1131 N -ATOM 1163 CA GLY B 124 23.456 -4.927 27.499 1.00 48.97 C -ANISOU 1163 CA GLY B 124 8252 6512 3841 -2211 -1230 1091 C -ATOM 1164 C GLY B 124 22.102 -4.261 27.297 1.00 48.02 C -ANISOU 1164 C GLY B 124 8310 6266 3668 -2049 -1107 866 C -ATOM 1165 O GLY B 124 21.090 -4.935 27.051 1.00 47.79 O -ANISOU 1165 O GLY B 124 8162 6220 3774 -1854 -1013 740 O -ATOM 1166 N ALA B 125 22.053 -2.947 27.459 1.00 47.52 N -ANISOU 1166 N ALA B 125 8537 6109 3408 -2132 -1110 820 N -ATOM 1167 CA ALA B 125 20.802 -2.211 27.285 1.00 47.18 C -ANISOU 1167 CA ALA B 125 8671 5933 3321 -1959 -999 611 C -ATOM 1168 C ALA B 125 21.079 -0.863 26.664 1.00 46.79 C -ANISOU 1168 C ALA B 125 8854 5793 3131 -1980 -1049 589 C -ATOM 1169 O ALA B 125 21.999 -0.191 27.084 1.00 46.57 O -ANISOU 1169 O ALA B 125 9006 5758 2933 -2217 -1145 710 O -ATOM 1170 CB ALA B 125 20.094 -2.041 28.620 1.00 46.81 C -ANISOU 1170 CB ALA B 125 8816 5815 3154 -2037 -916 536 C -ATOM 1171 N VAL B 126 20.281 -0.459 25.679 1.00 46.56 N -ANISOU 1171 N VAL B 126 8835 5690 3166 -1750 -999 448 N -ATOM 1172 CA AVAL B 126 20.457 0.841 25.038 0.50 47.19 C -ANISOU 1172 CA AVAL B 126 9155 5660 3116 -1762 -1061 425 C -ATOM 1173 CA BVAL B 126 20.426 0.805 24.972 0.50 47.03 C -ANISOU 1173 CA BVAL B 126 9120 5643 3106 -1749 -1059 421 C -ATOM 1174 C VAL B 126 19.325 1.783 25.419 1.00 47.53 C -ANISOU 1174 C VAL B 126 9472 5512 3075 -1632 -978 247 C -ATOM 1175 O VAL B 126 18.143 1.406 25.382 1.00 47.19 O -ANISOU 1175 O VAL B 126 9323 5448 3158 -1402 -862 105 O -ATOM 1176 CB AVAL B 126 20.700 0.776 23.506 0.50 47.91 C -ANISOU 1176 CB AVAL B 126 9083 5810 3309 -1648 -1111 440 C -ATOM 1177 CB BVAL B 126 20.346 0.497 23.453 0.50 47.37 C -ANISOU 1177 CB BVAL B 126 8951 5747 3301 -1571 -1076 400 C -ATOM 1178 CG1AVAL B 126 22.123 0.316 23.199 0.50 48.41 C -ANISOU 1178 CG1AVAL B 126 8975 6044 3373 -1834 -1205 631 C -ATOM 1179 CG1BVAL B 126 20.142 1.755 22.629 0.50 47.37 C -ANISOU 1179 CG1BVAL B 126 9180 5614 3205 -1517 -1129 342 C -ATOM 1180 CG2AVAL B 126 19.678 -0.113 22.815 0.50 48.20 C -ANISOU 1180 CG2AVAL B 126 8872 5882 3563 -1378 -1020 321 C -ATOM 1181 CG2BVAL B 126 21.579 -0.267 22.991 0.50 47.98 C -ANISOU 1181 CG2BVAL B 126 8786 6004 3439 -1693 -1147 565 C -ATOM 1182 N ALA B 127 19.692 3.024 25.840 1.00 47.81 N -ANISOU 1182 N ALA B 127 9868 5405 2891 -1785 -1037 259 N -ATOM 1183 CA ALA B 127 18.682 3.997 26.251 1.00 48.74 C -ANISOU 1183 CA ALA B 127 10280 5317 2923 -1651 -952 83 C -ATOM 1184 C ALA B 127 18.428 5.056 25.180 1.00 50.02 C -ANISOU 1184 C ALA B 127 10611 5326 3068 -1513 -1020 25 C -ATOM 1185 O ALA B 127 18.860 6.214 25.283 1.00 49.85 O -ANISOU 1185 O ALA B 127 10938 5149 2854 -1646 -1109 45 O -ATOM 1186 CB ALA B 127 19.058 4.632 27.576 1.00 49.06 C -ANISOU 1186 CB ALA B 127 10654 5261 2727 -1890 -950 98 C -ATOM 1187 N LEU B 128 17.768 4.632 24.102 1.00 50.46 N -ANISOU 1187 N LEU B 128 10425 5427 3319 -1268 -999 -34 N -ATOM 1188 CA LEU B 128 17.414 5.515 22.996 1.00 51.36 C -ANISOU 1188 CA LEU B 128 10662 5407 3444 -1121 -1075 -82 C -ATOM 1189 C LEU B 128 15.903 5.402 22.768 1.00 52.75 C -ANISOU 1189 C LEU B 128 10732 5520 3791 -780 -960 -255 C -ATOM 1190 O LEU B 128 15.327 4.318 22.926 1.00 53.20 O -ANISOU 1190 O LEU B 128 10493 5717 4004 -671 -853 -295 O -ATOM 1191 CB LEU B 128 18.211 5.159 21.724 1.00 51.14 C -ANISOU 1191 CB LEU B 128 10442 5517 3469 -1194 -1192 46 C -ATOM 1192 CG LEU B 128 19.737 5.340 21.836 1.00 52.00 C -ANISOU 1192 CG LEU B 128 10624 5717 3415 -1527 -1311 232 C -ATOM 1193 CD1 LEU B 128 20.460 4.765 20.641 1.00 52.04 C -ANISOU 1193 CD1 LEU B 128 10371 5905 3497 -1573 -1378 339 C -ATOM 1194 CD2 LEU B 128 20.118 6.791 22.062 1.00 52.52 C -ANISOU 1194 CD2 LEU B 128 11124 5587 3246 -1689 -1420 257 C -ATOM 1195 N ASP B 129 15.250 6.529 22.454 1.00 53.27 N -ANISOU 1195 N ASP B 129 11041 5372 3827 -615 -988 -351 N -ATOM 1196 CA ASP B 129 13.807 6.534 22.268 1.00 53.91 C -ANISOU 1196 CA ASP B 129 11017 5395 4072 -282 -886 -504 C -ATOM 1197 C ASP B 129 13.378 6.679 20.821 1.00 52.72 C -ANISOU 1197 C ASP B 129 10752 5225 4053 -110 -992 -493 C -ATOM 1198 O ASP B 129 13.692 7.677 20.175 1.00 53.03 O -ANISOU 1198 O ASP B 129 11036 5109 4006 -138 -1133 -455 O -ATOM 1199 CB ASP B 129 13.154 7.589 23.151 1.00 57.63 C -ANISOU 1199 CB ASP B 129 11810 5639 4448 -163 -801 -648 C -ATOM 1200 CG ASP B 129 13.011 7.094 24.575 1.00 66.96 C -ANISOU 1200 CG ASP B 129 12979 6894 5570 -238 -628 -711 C -ATOM 1201 OD1 ASP B 129 11.862 6.800 24.991 1.00 69.84 O -ANISOU 1201 OD1 ASP B 129 13199 7289 6047 -12 -464 -849 O +ATOM 1154 N ILE B 123 22.697 -8.366 30.794 1.00 54.73 N +ANISOU 1154 N ILE B 123 8728 7289 4777 -2452 -1279 1291 N +ATOM 1155 CA ILE B 123 22.487 -8.138 29.364 1.00 53.70 C +ANISOU 1155 CA ILE B 123 8499 7153 4752 -2200 -1212 1168 C +ATOM 1156 C ILE B 123 22.745 -6.640 29.077 1.00 51.85 C +ANISOU 1156 C ILE B 123 8485 6885 4328 -2261 -1205 1127 C +ATOM 1157 O ILE B 123 22.440 -5.799 29.915 1.00 51.64 O +ANISOU 1157 O ILE B 123 8723 6795 4103 -2405 -1181 1089 O +ATOM 1158 CB ILE B 123 21.016 -8.509 28.983 1.00 54.51 C +ANISOU 1158 CB ILE B 123 8570 7202 4939 -1981 -1073 957 C +ATOM 1159 CG1 ILE B 123 20.596 -9.893 29.507 1.00 56.86 C +ANISOU 1159 CG1 ILE B 123 8720 7514 5371 -1978 -1083 993 C +ATOM 1160 CG2 ILE B 123 20.767 -8.400 27.490 1.00 55.04 C +ANISOU 1160 CG2 ILE B 123 8528 7264 5120 -1736 -1021 841 C +ATOM 1161 CD1 ILE B 123 19.069 -10.193 29.352 1.00 58.54 C +ANISOU 1161 CD1 ILE B 123 8921 7696 5625 -1824 -950 803 C +ATOM 1162 N GLY B 124 23.278 -6.317 27.902 1.00 50.06 N +ANISOU 1162 N GLY B 124 8172 6694 4152 -2160 -1225 1131 N +ATOM 1163 CA GLY B 124 23.456 -4.927 27.499 1.00 48.97 C +ANISOU 1163 CA GLY B 124 8252 6512 3841 -2211 -1230 1091 C +ATOM 1164 C GLY B 124 22.102 -4.261 27.297 1.00 48.02 C +ANISOU 1164 C GLY B 124 8310 6266 3668 -2049 -1107 866 C +ATOM 1165 O GLY B 124 21.090 -4.935 27.051 1.00 47.79 O +ANISOU 1165 O GLY B 124 8162 6220 3774 -1854 -1013 740 O +ATOM 1166 N ALA B 125 22.053 -2.947 27.459 1.00 47.52 N +ANISOU 1166 N ALA B 125 8537 6109 3408 -2132 -1110 820 N +ATOM 1167 CA ALA B 125 20.802 -2.211 27.285 1.00 47.18 C +ANISOU 1167 CA ALA B 125 8671 5933 3321 -1959 -999 611 C +ATOM 1168 C ALA B 125 21.079 -0.863 26.664 1.00 46.79 C +ANISOU 1168 C ALA B 125 8854 5793 3131 -1980 -1049 589 C +ATOM 1169 O ALA B 125 21.999 -0.191 27.084 1.00 46.57 O +ANISOU 1169 O ALA B 125 9006 5758 2933 -2217 -1145 710 O +ATOM 1170 CB ALA B 125 20.094 -2.041 28.620 1.00 46.81 C +ANISOU 1170 CB ALA B 125 8816 5815 3154 -2037 -916 536 C +ATOM 1171 N VAL B 126 20.281 -0.459 25.679 1.00 46.56 N +ANISOU 1171 N VAL B 126 8835 5690 3166 -1750 -999 448 N +ATOM 1172 CA AVAL B 126 20.457 0.841 25.038 0.50 47.19 C +ANISOU 1172 CA AVAL B 126 9155 5660 3116 -1762 -1061 425 C +ATOM 1173 CA BVAL B 126 20.426 0.805 24.972 0.50 47.03 C +ANISOU 1173 CA BVAL B 126 9120 5643 3106 -1749 -1059 421 C +ATOM 1174 C VAL B 126 19.325 1.783 25.419 1.00 47.53 C +ANISOU 1174 C VAL B 126 9472 5512 3075 -1632 -978 247 C +ATOM 1175 O VAL B 126 18.143 1.406 25.382 1.00 47.19 O +ANISOU 1175 O VAL B 126 9323 5448 3158 -1402 -862 105 O +ATOM 1176 CB AVAL B 126 20.700 0.776 23.506 0.50 47.91 C +ANISOU 1176 CB AVAL B 126 9083 5810 3309 -1648 -1111 440 C +ATOM 1177 CB BVAL B 126 20.346 0.497 23.453 0.50 47.37 C +ANISOU 1177 CB BVAL B 126 8951 5747 3301 -1571 -1076 400 C +ATOM 1178 CG1AVAL B 126 22.123 0.316 23.199 0.50 48.41 C +ANISOU 1178 CG1AVAL B 126 8975 6044 3373 -1834 -1205 631 C +ATOM 1179 CG1BVAL B 126 20.142 1.755 22.629 0.50 47.37 C +ANISOU 1179 CG1BVAL B 126 9180 5614 3205 -1517 -1129 342 C +ATOM 1180 CG2AVAL B 126 19.678 -0.113 22.815 0.50 48.20 C +ANISOU 1180 CG2AVAL B 126 8872 5882 3563 -1378 -1020 321 C +ATOM 1181 CG2BVAL B 126 21.579 -0.267 22.991 0.50 47.98 C +ANISOU 1181 CG2BVAL B 126 8786 6004 3439 -1693 -1147 565 C +ATOM 1182 N ALA B 127 19.692 3.024 25.840 1.00 47.81 N +ANISOU 1182 N ALA B 127 9868 5405 2891 -1785 -1037 259 N +ATOM 1183 CA ALA B 127 18.682 3.997 26.251 1.00 48.74 C +ANISOU 1183 CA ALA B 127 10280 5317 2923 -1651 -952 83 C +ATOM 1184 C ALA B 127 18.428 5.056 25.180 1.00 50.02 C +ANISOU 1184 C ALA B 127 10611 5326 3068 -1513 -1020 25 C +ATOM 1185 O ALA B 127 18.860 6.214 25.283 1.00 49.85 O +ANISOU 1185 O ALA B 127 10938 5149 2854 -1646 -1109 45 O +ATOM 1186 CB ALA B 127 19.058 4.632 27.576 1.00 49.06 C +ANISOU 1186 CB ALA B 127 10654 5261 2727 -1890 -950 98 C +ATOM 1187 N LEU B 128 17.768 4.632 24.102 1.00 50.46 N +ANISOU 1187 N LEU B 128 10425 5427 3319 -1268 -999 -34 N +ATOM 1188 CA LEU B 128 17.414 5.515 22.996 1.00 51.36 C +ANISOU 1188 CA LEU B 128 10662 5407 3444 -1121 -1075 -82 C +ATOM 1189 C LEU B 128 15.903 5.402 22.768 1.00 52.75 C +ANISOU 1189 C LEU B 128 10732 5520 3791 -780 -960 -255 C +ATOM 1190 O LEU B 128 15.327 4.318 22.926 1.00 53.20 O +ANISOU 1190 O LEU B 128 10493 5717 4004 -671 -853 -295 O +ATOM 1191 CB LEU B 128 18.211 5.159 21.724 1.00 51.14 C +ANISOU 1191 CB LEU B 128 10442 5517 3469 -1194 -1192 46 C +ATOM 1192 CG LEU B 128 19.737 5.340 21.836 1.00 52.00 C +ANISOU 1192 CG LEU B 128 10624 5717 3415 -1527 -1311 232 C +ATOM 1193 CD1 LEU B 128 20.460 4.765 20.641 1.00 52.04 C +ANISOU 1193 CD1 LEU B 128 10371 5905 3497 -1573 -1378 339 C +ATOM 1194 CD2 LEU B 128 20.118 6.791 22.062 1.00 52.52 C +ANISOU 1194 CD2 LEU B 128 11124 5587 3246 -1689 -1420 257 C +ATOM 1195 N ASP B 129 15.250 6.529 22.454 1.00 53.27 N +ANISOU 1195 N ASP B 129 11041 5372 3827 -615 -988 -351 N +ATOM 1196 CA ASP B 129 13.807 6.534 22.268 1.00 53.91 C +ANISOU 1196 CA ASP B 129 11017 5395 4072 -282 -886 -504 C +ATOM 1197 C ASP B 129 13.378 6.679 20.821 1.00 52.72 C +ANISOU 1197 C ASP B 129 10752 5225 4053 -110 -992 -493 C +ATOM 1198 O ASP B 129 13.692 7.677 20.175 1.00 53.03 O +ANISOU 1198 O ASP B 129 11036 5109 4006 -138 -1133 -455 O +ATOM 1199 CB ASP B 129 13.154 7.589 23.151 1.00 57.63 C +ANISOU 1199 CB ASP B 129 11810 5639 4448 -163 -801 -648 C +ATOM 1200 CG ASP B 129 13.011 7.094 24.575 1.00 66.96 C +ANISOU 1200 CG ASP B 129 12979 6894 5570 -238 -628 -711 C +ATOM 1201 OD1 ASP B 129 11.862 6.800 24.991 1.00 69.84 O +ANISOU 1201 OD1 ASP B 129 13199 7289 6047 -12 -464 -849 O ATOM 1202 OD2 ASP B 129 14.052 6.941 25.262 1.00 69.43 O1- ANISOU 1202 OD2 ASP B 129 13401 7256 5722 -538 -660 -611 O1- -ATOM 1203 N TYR B 130 12.615 5.699 20.331 1.00 50.71 N -ANISOU 1203 N TYR B 130 10148 5121 3998 56 -931 -523 N -ATOM 1204 CA TYR B 130 12.137 5.673 18.959 1.00 50.16 C -ANISOU 1204 CA TYR B 130 9938 5061 4060 203 -1028 -507 C -ATOM 1205 C TYR B 130 10.715 5.113 18.887 1.00 49.18 C -ANISOU 1205 C TYR B 130 9549 5000 4140 479 -924 -609 C -ATOM 1206 O TYR B 130 10.322 4.336 19.756 1.00 49.16 O -ANISOU 1206 O TYR B 130 9379 5114 4187 498 -774 -662 O -ATOM 1207 CB TYR B 130 13.081 4.807 18.094 1.00 50.40 C -ANISOU 1207 CB TYR B 130 9772 5275 4100 17 -1108 -379 C -ATOM 1208 CG TYR B 130 14.321 5.548 17.658 1.00 51.42 C -ANISOU 1208 CG TYR B 130 10135 5350 4052 -217 -1253 -265 C -ATOM 1209 CD1 TYR B 130 14.300 6.388 16.557 1.00 52.59 C -ANISOU 1209 CD1 TYR B 130 10431 5387 4165 -192 -1402 -233 C -ATOM 1210 CD2 TYR B 130 15.502 5.454 18.383 1.00 52.60 C -ANISOU 1210 CD2 TYR B 130 10365 5564 4057 -477 -1251 -177 C -ATOM 1211 CE1 TYR B 130 15.417 7.128 16.192 1.00 53.94 C -ANISOU 1211 CE1 TYR B 130 10832 5513 4150 -431 -1538 -122 C -ATOM 1212 CE2 TYR B 130 16.625 6.188 18.029 1.00 53.76 C -ANISOU 1212 CE2 TYR B 130 10722 5677 4027 -711 -1386 -62 C -ATOM 1213 CZ TYR B 130 16.574 7.034 16.942 1.00 55.06 C -ANISOU 1213 CZ TYR B 130 11039 5732 4148 -691 -1525 -38 C -ATOM 1214 OH TYR B 130 17.687 7.743 16.574 1.00 57.30 O -ANISOU 1214 OH TYR B 130 11527 6001 4244 -948 -1663 85 O -ATOM 1215 N PRO B 131 9.936 5.446 17.828 1.00 48.10 N -ANISOU 1215 N PRO B 131 9352 4806 4118 673 -1012 -622 N -ATOM 1216 CA PRO B 131 8.593 4.845 17.689 1.00 47.21 C -ANISOU 1216 CA PRO B 131 8948 4787 4203 914 -930 -694 C -ATOM 1217 C PRO B 131 8.638 3.298 17.713 1.00 45.52 C -ANISOU 1217 C PRO B 131 8399 4821 4074 817 -853 -661 C -ATOM 1218 O PRO B 131 9.636 2.724 17.294 1.00 45.52 O -ANISOU 1218 O PRO B 131 8362 4910 4022 614 -913 -571 O -ATOM 1219 CB PRO B 131 8.120 5.371 16.330 1.00 47.96 C -ANISOU 1219 CB PRO B 131 9043 4799 4379 1047 -1097 -656 C -ATOM 1220 CG PRO B 131 8.900 6.656 16.123 1.00 48.69 C -ANISOU 1220 CG PRO B 131 9520 4670 4309 957 -1234 -615 C -ATOM 1221 CD PRO B 131 10.240 6.375 16.713 1.00 47.40 C -ANISOU 1221 CD PRO B 131 9460 4573 3977 660 -1206 -556 C -ATOM 1222 N ALA B 132 7.588 2.629 18.228 1.00 44.09 N -ANISOU 1222 N ALA B 132 7982 4753 4018 957 -721 -734 N -ATOM 1223 CA ALA B 132 7.537 1.163 18.336 1.00 43.23 C -ANISOU 1223 CA ALA B 132 7583 4859 3986 864 -655 -706 C -ATOM 1224 C ALA B 132 7.789 0.408 17.023 1.00 42.47 C -ANISOU 1224 C ALA B 132 7325 4853 3959 798 -776 -622 C -ATOM 1225 O ALA B 132 8.342 -0.700 17.046 1.00 42.55 O -ANISOU 1225 O ALA B 132 7199 4991 3977 649 -755 -575 O -ATOM 1226 CB ALA B 132 6.229 0.714 18.959 1.00 43.19 C -ANISOU 1226 CB ALA B 132 7359 4954 4097 1028 -514 -792 C -ATOM 1227 N GLY B 133 7.452 1.044 15.899 1.00 41.45 N -ANISOU 1227 N GLY B 133 7239 4644 3865 900 -907 -602 N -ATOM 1228 CA GLY B 133 7.677 0.489 14.569 1.00 40.42 C -ANISOU 1228 CA GLY B 133 7003 4583 3771 828 -1027 -531 C -ATOM 1229 C GLY B 133 9.139 0.422 14.160 1.00 38.86 C -ANISOU 1229 C GLY B 133 6932 4390 3445 604 -1089 -456 C -ATOM 1230 O GLY B 133 9.446 -0.085 13.079 1.00 38.63 O -ANISOU 1230 O GLY B 133 6826 4428 3425 527 -1165 -408 O -ATOM 1231 N THR B 134 10.058 0.954 15.002 1.00 37.11 N -ANISOU 1231 N THR B 134 6906 4101 3092 489 -1057 -442 N -ATOM 1232 CA THR B 134 11.505 0.876 14.820 1.00 36.94 C -ANISOU 1232 CA THR B 134 6977 4114 2946 263 -1101 -360 C -ATOM 1233 C THR B 134 12.048 -0.489 15.368 1.00 36.25 C -ANISOU 1233 C THR B 134 6690 4187 2898 148 -1002 -336 C -ATOM 1234 O THR B 134 13.214 -0.783 15.154 1.00 37.21 O -ANISOU 1234 O THR B 134 6816 4370 2951 -17 -1027 -263 O -ATOM 1235 CB THR B 134 12.212 2.111 15.508 1.00 39.28 C -ANISOU 1235 CB THR B 134 7585 4265 3075 172 -1131 -339 C -ATOM 1236 CG2 THR B 134 13.688 2.240 15.182 1.00 39.80 C -ANISOU 1236 CG2 THR B 134 7752 4371 2999 -71 -1204 -233 C -ATOM 1237 OG1 THR B 134 11.573 3.334 15.149 1.00 40.69 O -ANISOU 1237 OG1 THR B 134 7963 4263 3237 311 -1216 -374 O -ATOM 1238 N SER B 135 11.214 -1.324 16.057 1.00 34.96 N -ANISOU 1238 N SER B 135 6346 4091 2844 235 -897 -391 N -ATOM 1239 CA SER B 135 11.602 -2.631 16.613 1.00 34.40 C -ANISOU 1239 CA SER B 135 6102 4147 2821 136 -823 -366 C -ATOM 1240 C SER B 135 12.256 -3.528 15.551 1.00 33.30 C -ANISOU 1240 C SER B 135 5836 4096 2721 62 -871 -316 C -ATOM 1241 O SER B 135 11.721 -3.654 14.467 1.00 33.07 O -ANISOU 1241 O SER B 135 5742 4076 2746 135 -922 -337 O -ATOM 1242 CB SER B 135 10.376 -3.364 17.147 1.00 35.38 C -ANISOU 1242 CB SER B 135 6047 4334 3063 248 -733 -431 C -ATOM 1243 OG SER B 135 9.795 -2.740 18.277 1.00 36.81 O -ANISOU 1243 OG SER B 135 6314 4465 3209 310 -647 -490 O -ATOM 1244 N GLY B 136 13.406 -4.103 15.866 1.00 32.72 N -ANISOU 1244 N GLY B 136 5733 4083 2615 -81 -855 -249 N -ATOM 1245 CA GLY B 136 14.153 -4.943 14.941 1.00 33.91 C -ANISOU 1245 CA GLY B 136 5769 4315 2799 -140 -877 -213 C -ATOM 1246 C GLY B 136 15.378 -4.275 14.331 1.00 35.09 C -ANISOU 1246 C GLY B 136 6028 4474 2831 -258 -935 -145 C -ATOM 1247 O GLY B 136 16.155 -4.930 13.629 1.00 34.99 O -ANISOU 1247 O GLY B 136 5918 4545 2832 -312 -931 -116 O -ATOM 1248 N SER B 137 15.545 -2.946 14.551 1.00 35.60 N -ANISOU 1248 N SER B 137 6304 4453 2770 -299 -990 -123 N -ATOM 1249 CA SER B 137 16.705 -2.197 14.058 1.00 35.94 C -ANISOU 1249 CA SER B 137 6473 4511 2674 -448 -1059 -43 C -ATOM 1250 C SER B 137 17.971 -2.788 14.730 1.00 36.81 C -ANISOU 1250 C SER B 137 6494 4727 2765 -593 -1023 49 C -ATOM 1251 O SER B 137 17.963 -3.047 15.942 1.00 36.71 O -ANISOU 1251 O SER B 137 6472 4704 2771 -617 -982 67 O -ATOM 1252 CB SER B 137 16.561 -0.710 14.395 1.00 36.50 C -ANISOU 1252 CB SER B 137 6814 4441 2613 -472 -1130 -36 C -ATOM 1253 OG SER B 137 15.501 -0.105 13.669 1.00 36.63 O -ANISOU 1253 OG SER B 137 6908 4354 2655 -330 -1185 -102 O -ATOM 1254 N PRO B 138 19.033 -3.056 13.944 1.00 36.73 N -ANISOU 1254 N PRO B 138 6402 4831 2723 -690 -1034 110 N -ATOM 1255 CA PRO B 138 20.245 -3.655 14.519 1.00 36.71 C -ANISOU 1255 CA PRO B 138 6276 4944 2727 -806 -1006 210 C -ATOM 1256 C PRO B 138 21.139 -2.710 15.311 1.00 38.38 C -ANISOU 1256 C PRO B 138 6641 5156 2787 -994 -1068 326 C -ATOM 1257 O PRO B 138 21.279 -1.523 14.994 1.00 38.06 O -ANISOU 1257 O PRO B 138 6805 5059 2596 -1082 -1144 348 O -ATOM 1258 CB PRO B 138 21.003 -4.148 13.282 1.00 36.62 C -ANISOU 1258 CB PRO B 138 6126 5061 2725 -827 -985 222 C -ATOM 1259 CG PRO B 138 20.599 -3.187 12.191 1.00 36.74 C -ANISOU 1259 CG PRO B 138 6300 5028 2632 -835 -1047 180 C -ATOM 1260 CD PRO B 138 19.169 -2.836 12.487 1.00 35.87 C -ANISOU 1260 CD PRO B 138 6300 4761 2567 -698 -1071 92 C -ATOM 1261 N ILE B 139 21.801 -3.284 16.320 1.00 39.53 N -ANISOU 1261 N ILE B 139 6688 5365 2967 -1073 -1049 413 N -ATOM 1262 CA ILE B 139 22.790 -2.602 17.149 1.00 40.70 C -ANISOU 1262 CA ILE B 139 6946 5544 2977 -1284 -1115 548 C -ATOM 1263 C ILE B 139 24.141 -3.170 16.689 1.00 41.96 C -ANISOU 1263 C ILE B 139 6887 5893 3161 -1377 -1115 666 C -ATOM 1264 O ILE B 139 24.274 -4.390 16.538 1.00 41.48 O -ANISOU 1264 O ILE B 139 6588 5909 3265 -1269 -1050 654 O -ATOM 1265 CB ILE B 139 22.493 -2.876 18.621 1.00 40.20 C -ANISOU 1265 CB ILE B 139 6918 5420 2935 -1312 -1101 567 C -ATOM 1266 CG1 ILE B 139 21.117 -2.333 18.981 1.00 40.90 C -ANISOU 1266 CG1 ILE B 139 7193 5342 3006 -1193 -1070 431 C -ATOM 1267 CG2 ILE B 139 23.587 -2.323 19.546 1.00 40.15 C -ANISOU 1267 CG2 ILE B 139 7011 5458 2786 -1560 -1179 727 C -ATOM 1268 CD1 ILE B 139 20.586 -2.983 20.186 1.00 42.24 C -ANISOU 1268 CD1 ILE B 139 7324 5485 3242 -1170 -1015 410 C -ATOM 1269 N LEU B 140 25.105 -2.288 16.392 1.00 42.65 N -ANISOU 1269 N LEU B 140 7057 6062 3087 -1567 -1186 774 N -ATOM 1270 CA LEU B 140 26.382 -2.687 15.812 1.00 44.89 C -ANISOU 1270 CA LEU B 140 7122 6555 3380 -1654 -1175 882 C -ATOM 1271 C LEU B 140 27.581 -2.410 16.682 1.00 47.40 C -ANISOU 1271 C LEU B 140 7410 6987 3611 -1882 -1250 1077 C -ATOM 1272 O LEU B 140 27.579 -1.444 17.437 1.00 48.38 O -ANISOU 1272 O LEU B 140 7780 7023 3578 -2048 -1339 1136 O -ATOM 1273 CB LEU B 140 26.616 -1.955 14.470 1.00 45.60 C -ANISOU 1273 CB LEU B 140 7279 6703 3343 -1713 -1191 861 C -ATOM 1274 CG LEU B 140 25.435 -1.712 13.552 1.00 47.54 C -ANISOU 1274 CG LEU B 140 7655 6814 3594 -1565 -1176 701 C -ATOM 1275 CD1 LEU B 140 25.880 -0.948 12.307 1.00 48.45 C -ANISOU 1275 CD1 LEU B 140 7846 7007 3553 -1685 -1216 720 C -ATOM 1276 CD2 LEU B 140 24.757 -3.021 13.191 1.00 47.95 C -ANISOU 1276 CD2 LEU B 140 7510 6858 3853 -1331 -1067 576 C -ATOM 1277 N ASP B 141 28.645 -3.214 16.527 1.00 48.64 N -ANISOU 1277 N ASP B 141 7276 7343 3863 -1898 -1217 1181 N -ATOM 1278 CA ASP B 141 29.915 -2.944 17.213 1.00 50.44 C -ANISOU 1278 CA ASP B 141 7432 7723 4009 -2134 -1303 1397 C -ATOM 1279 C ASP B 141 30.804 -2.083 16.284 1.00 53.04 C -ANISOU 1279 C ASP B 141 7772 8216 4164 -2317 -1337 1478 C -ATOM 1280 O ASP B 141 30.402 -1.811 15.146 1.00 53.52 O -ANISOU 1280 O ASP B 141 7893 8261 4182 -2247 -1289 1359 O -ATOM 1281 CB ASP B 141 30.619 -4.239 17.668 1.00 50.58 C -ANISOU 1281 CB ASP B 141 7114 7871 4233 -2055 -1268 1493 C -ATOM 1282 CG ASP B 141 31.000 -5.233 16.587 1.00 52.86 C -ANISOU 1282 CG ASP B 141 7101 8296 4688 -1862 -1145 1433 C -ATOM 1283 OD1 ASP B 141 31.028 -4.850 15.407 1.00 52.77 O -ANISOU 1283 OD1 ASP B 141 7103 8348 4598 -1851 -1089 1355 O +ATOM 1203 N TYR B 130 12.615 5.699 20.331 1.00 50.71 N +ANISOU 1203 N TYR B 130 10148 5121 3998 56 -931 -523 N +ATOM 1204 CA TYR B 130 12.137 5.673 18.959 1.00 50.16 C +ANISOU 1204 CA TYR B 130 9938 5061 4060 203 -1028 -507 C +ATOM 1205 C TYR B 130 10.715 5.113 18.887 1.00 49.18 C +ANISOU 1205 C TYR B 130 9549 5000 4140 479 -924 -609 C +ATOM 1206 O TYR B 130 10.322 4.336 19.756 1.00 49.16 O +ANISOU 1206 O TYR B 130 9379 5114 4187 498 -774 -662 O +ATOM 1207 CB TYR B 130 13.081 4.807 18.094 1.00 50.40 C +ANISOU 1207 CB TYR B 130 9772 5275 4100 17 -1108 -379 C +ATOM 1208 CG TYR B 130 14.321 5.548 17.658 1.00 51.42 C +ANISOU 1208 CG TYR B 130 10135 5350 4052 -217 -1253 -265 C +ATOM 1209 CD1 TYR B 130 14.300 6.388 16.557 1.00 52.59 C +ANISOU 1209 CD1 TYR B 130 10431 5387 4165 -192 -1402 -233 C +ATOM 1210 CD2 TYR B 130 15.502 5.454 18.383 1.00 52.60 C +ANISOU 1210 CD2 TYR B 130 10365 5564 4057 -477 -1251 -177 C +ATOM 1211 CE1 TYR B 130 15.417 7.128 16.192 1.00 53.94 C +ANISOU 1211 CE1 TYR B 130 10832 5513 4150 -431 -1538 -122 C +ATOM 1212 CE2 TYR B 130 16.625 6.188 18.029 1.00 53.76 C +ANISOU 1212 CE2 TYR B 130 10722 5677 4027 -711 -1386 -62 C +ATOM 1213 CZ TYR B 130 16.574 7.034 16.942 1.00 55.06 C +ANISOU 1213 CZ TYR B 130 11039 5732 4148 -691 -1525 -38 C +ATOM 1214 OH TYR B 130 17.687 7.743 16.574 1.00 57.30 O +ANISOU 1214 OH TYR B 130 11527 6001 4244 -948 -1663 85 O +ATOM 1215 N PRO B 131 9.936 5.446 17.828 1.00 48.10 N +ANISOU 1215 N PRO B 131 9352 4806 4118 673 -1012 -622 N +ATOM 1216 CA PRO B 131 8.593 4.845 17.689 1.00 47.21 C +ANISOU 1216 CA PRO B 131 8948 4787 4203 914 -930 -694 C +ATOM 1217 C PRO B 131 8.638 3.298 17.713 1.00 45.52 C +ANISOU 1217 C PRO B 131 8399 4821 4074 817 -853 -661 C +ATOM 1218 O PRO B 131 9.636 2.724 17.294 1.00 45.52 O +ANISOU 1218 O PRO B 131 8362 4910 4022 614 -913 -571 O +ATOM 1219 CB PRO B 131 8.120 5.371 16.330 1.00 47.96 C +ANISOU 1219 CB PRO B 131 9043 4799 4379 1047 -1097 -656 C +ATOM 1220 CG PRO B 131 8.900 6.656 16.123 1.00 48.69 C +ANISOU 1220 CG PRO B 131 9520 4670 4309 957 -1234 -615 C +ATOM 1221 CD PRO B 131 10.240 6.375 16.713 1.00 47.40 C +ANISOU 1221 CD PRO B 131 9460 4573 3977 660 -1206 -556 C +ATOM 1222 N ALA B 132 7.588 2.629 18.228 1.00 44.09 N +ANISOU 1222 N ALA B 132 7982 4753 4018 957 -721 -734 N +ATOM 1223 CA ALA B 132 7.537 1.163 18.336 1.00 43.23 C +ANISOU 1223 CA ALA B 132 7583 4859 3986 864 -655 -706 C +ATOM 1224 C ALA B 132 7.789 0.408 17.023 1.00 42.47 C +ANISOU 1224 C ALA B 132 7325 4853 3959 798 -776 -622 C +ATOM 1225 O ALA B 132 8.342 -0.700 17.046 1.00 42.55 O +ANISOU 1225 O ALA B 132 7199 4991 3977 649 -755 -575 O +ATOM 1226 CB ALA B 132 6.229 0.714 18.959 1.00 43.19 C +ANISOU 1226 CB ALA B 132 7359 4954 4097 1028 -514 -792 C +ATOM 1227 N GLY B 133 7.452 1.044 15.899 1.00 41.45 N +ANISOU 1227 N GLY B 133 7239 4644 3865 900 -907 -602 N +ATOM 1228 CA GLY B 133 7.677 0.489 14.569 1.00 40.42 C +ANISOU 1228 CA GLY B 133 7003 4583 3771 828 -1027 -531 C +ATOM 1229 C GLY B 133 9.139 0.422 14.160 1.00 38.86 C +ANISOU 1229 C GLY B 133 6932 4390 3445 604 -1089 -456 C +ATOM 1230 O GLY B 133 9.446 -0.085 13.079 1.00 38.63 O +ANISOU 1230 O GLY B 133 6826 4428 3425 527 -1165 -408 O +ATOM 1231 N THR B 134 10.058 0.954 15.002 1.00 37.11 N +ANISOU 1231 N THR B 134 6906 4101 3092 489 -1057 -442 N +ATOM 1232 CA THR B 134 11.505 0.876 14.820 1.00 36.94 C +ANISOU 1232 CA THR B 134 6977 4114 2946 263 -1101 -360 C +ATOM 1233 C THR B 134 12.048 -0.489 15.368 1.00 36.25 C +ANISOU 1233 C THR B 134 6690 4187 2898 148 -1002 -336 C +ATOM 1234 O THR B 134 13.214 -0.783 15.154 1.00 37.21 O +ANISOU 1234 O THR B 134 6816 4370 2951 -17 -1027 -263 O +ATOM 1235 CB THR B 134 12.212 2.111 15.508 1.00 39.28 C +ANISOU 1235 CB THR B 134 7585 4265 3075 172 -1131 -339 C +ATOM 1236 CG2 THR B 134 13.688 2.240 15.182 1.00 39.80 C +ANISOU 1236 CG2 THR B 134 7752 4371 2999 -71 -1204 -233 C +ATOM 1237 OG1 THR B 134 11.573 3.334 15.149 1.00 40.69 O +ANISOU 1237 OG1 THR B 134 7963 4263 3237 311 -1216 -374 O +ATOM 1238 N SER B 135 11.214 -1.324 16.057 1.00 34.96 N +ANISOU 1238 N SER B 135 6346 4091 2844 235 -897 -391 N +ATOM 1239 CA SER B 135 11.602 -2.631 16.613 1.00 34.40 C +ANISOU 1239 CA SER B 135 6102 4147 2821 136 -823 -366 C +ATOM 1240 C SER B 135 12.256 -3.528 15.551 1.00 33.30 C +ANISOU 1240 C SER B 135 5836 4096 2721 62 -871 -316 C +ATOM 1241 O SER B 135 11.721 -3.654 14.467 1.00 33.07 O +ANISOU 1241 O SER B 135 5742 4076 2746 135 -922 -337 O +ATOM 1242 CB SER B 135 10.376 -3.364 17.147 1.00 35.38 C +ANISOU 1242 CB SER B 135 6047 4334 3063 248 -733 -431 C +ATOM 1243 OG SER B 135 9.795 -2.740 18.277 1.00 36.81 O +ANISOU 1243 OG SER B 135 6314 4465 3209 310 -647 -490 O +ATOM 1244 N GLY B 136 13.406 -4.103 15.866 1.00 32.72 N +ANISOU 1244 N GLY B 136 5733 4083 2615 -81 -855 -249 N +ATOM 1245 CA GLY B 136 14.153 -4.943 14.941 1.00 33.91 C +ANISOU 1245 CA GLY B 136 5769 4315 2799 -140 -877 -213 C +ATOM 1246 C GLY B 136 15.378 -4.275 14.331 1.00 35.09 C +ANISOU 1246 C GLY B 136 6028 4474 2831 -258 -935 -145 C +ATOM 1247 O GLY B 136 16.155 -4.930 13.629 1.00 34.99 O +ANISOU 1247 O GLY B 136 5918 4545 2832 -312 -931 -116 O +ATOM 1248 N SER B 137 15.545 -2.946 14.551 1.00 35.60 N +ANISOU 1248 N SER B 137 6304 4453 2770 -299 -990 -123 N +ATOM 1249 CA SER B 137 16.705 -2.197 14.058 1.00 35.94 C +ANISOU 1249 CA SER B 137 6473 4511 2674 -448 -1059 -43 C +ATOM 1250 C SER B 137 17.971 -2.788 14.730 1.00 36.81 C +ANISOU 1250 C SER B 137 6494 4727 2765 -593 -1023 49 C +ATOM 1251 O SER B 137 17.963 -3.047 15.942 1.00 36.71 O +ANISOU 1251 O SER B 137 6472 4704 2771 -617 -982 67 O +ATOM 1252 CB SER B 137 16.561 -0.710 14.395 1.00 36.50 C +ANISOU 1252 CB SER B 137 6814 4441 2613 -472 -1130 -36 C +ATOM 1253 OG SER B 137 15.501 -0.105 13.669 1.00 36.63 O +ANISOU 1253 OG SER B 137 6908 4354 2655 -330 -1185 -102 O +ATOM 1254 N PRO B 138 19.033 -3.056 13.944 1.00 36.73 N +ANISOU 1254 N PRO B 138 6402 4831 2723 -690 -1034 110 N +ATOM 1255 CA PRO B 138 20.245 -3.655 14.519 1.00 36.71 C +ANISOU 1255 CA PRO B 138 6276 4944 2727 -806 -1006 210 C +ATOM 1256 C PRO B 138 21.139 -2.710 15.311 1.00 38.38 C +ANISOU 1256 C PRO B 138 6641 5156 2787 -994 -1068 326 C +ATOM 1257 O PRO B 138 21.279 -1.523 14.994 1.00 38.06 O +ANISOU 1257 O PRO B 138 6805 5059 2596 -1082 -1144 348 O +ATOM 1258 CB PRO B 138 21.003 -4.148 13.282 1.00 36.62 C +ANISOU 1258 CB PRO B 138 6126 5061 2725 -827 -985 222 C +ATOM 1259 CG PRO B 138 20.599 -3.187 12.191 1.00 36.74 C +ANISOU 1259 CG PRO B 138 6300 5028 2632 -835 -1047 180 C +ATOM 1260 CD PRO B 138 19.169 -2.836 12.487 1.00 35.87 C +ANISOU 1260 CD PRO B 138 6300 4761 2567 -698 -1071 92 C +ATOM 1261 N ILE B 139 21.801 -3.284 16.320 1.00 39.53 N +ANISOU 1261 N ILE B 139 6688 5365 2967 -1073 -1049 413 N +ATOM 1262 CA ILE B 139 22.790 -2.602 17.149 1.00 40.70 C +ANISOU 1262 CA ILE B 139 6946 5544 2977 -1284 -1115 548 C +ATOM 1263 C ILE B 139 24.141 -3.170 16.689 1.00 41.96 C +ANISOU 1263 C ILE B 139 6887 5893 3161 -1377 -1115 666 C +ATOM 1264 O ILE B 139 24.274 -4.390 16.538 1.00 41.48 O +ANISOU 1264 O ILE B 139 6588 5909 3265 -1269 -1050 654 O +ATOM 1265 CB ILE B 139 22.493 -2.876 18.621 1.00 40.20 C +ANISOU 1265 CB ILE B 139 6918 5420 2935 -1312 -1101 567 C +ATOM 1266 CG1 ILE B 139 21.117 -2.333 18.981 1.00 40.90 C +ANISOU 1266 CG1 ILE B 139 7193 5342 3006 -1193 -1070 431 C +ATOM 1267 CG2 ILE B 139 23.587 -2.323 19.546 1.00 40.15 C +ANISOU 1267 CG2 ILE B 139 7011 5458 2786 -1560 -1179 727 C +ATOM 1268 CD1 ILE B 139 20.586 -2.983 20.186 1.00 42.24 C +ANISOU 1268 CD1 ILE B 139 7324 5485 3242 -1170 -1015 410 C +ATOM 1269 N LEU B 140 25.105 -2.288 16.392 1.00 42.65 N +ANISOU 1269 N LEU B 140 7057 6062 3087 -1567 -1186 774 N +ATOM 1270 CA LEU B 140 26.382 -2.687 15.812 1.00 44.89 C +ANISOU 1270 CA LEU B 140 7122 6555 3380 -1654 -1175 882 C +ATOM 1271 C LEU B 140 27.581 -2.410 16.682 1.00 47.40 C +ANISOU 1271 C LEU B 140 7410 6987 3611 -1882 -1250 1077 C +ATOM 1272 O LEU B 140 27.579 -1.444 17.437 1.00 48.38 O +ANISOU 1272 O LEU B 140 7780 7023 3578 -2048 -1339 1136 O +ATOM 1273 CB LEU B 140 26.616 -1.955 14.470 1.00 45.60 C +ANISOU 1273 CB LEU B 140 7279 6703 3343 -1713 -1191 861 C +ATOM 1274 CG LEU B 140 25.435 -1.712 13.552 1.00 47.54 C +ANISOU 1274 CG LEU B 140 7655 6814 3594 -1565 -1176 701 C +ATOM 1275 CD1 LEU B 140 25.880 -0.948 12.307 1.00 48.45 C +ANISOU 1275 CD1 LEU B 140 7846 7007 3553 -1685 -1216 720 C +ATOM 1276 CD2 LEU B 140 24.757 -3.021 13.191 1.00 47.95 C +ANISOU 1276 CD2 LEU B 140 7510 6858 3853 -1331 -1067 576 C +ATOM 1277 N ASP B 141 28.645 -3.214 16.527 1.00 48.64 N +ANISOU 1277 N ASP B 141 7276 7343 3863 -1898 -1217 1181 N +ATOM 1278 CA ASP B 141 29.915 -2.944 17.213 1.00 50.44 C +ANISOU 1278 CA ASP B 141 7432 7723 4009 -2134 -1303 1397 C +ATOM 1279 C ASP B 141 30.804 -2.083 16.284 1.00 53.04 C +ANISOU 1279 C ASP B 141 7772 8216 4164 -2317 -1337 1478 C +ATOM 1280 O ASP B 141 30.402 -1.811 15.146 1.00 53.52 O +ANISOU 1280 O ASP B 141 7893 8261 4182 -2247 -1289 1359 O +ATOM 1281 CB ASP B 141 30.619 -4.239 17.668 1.00 50.58 C +ANISOU 1281 CB ASP B 141 7114 7871 4233 -2055 -1268 1493 C +ATOM 1282 CG ASP B 141 31.000 -5.233 16.587 1.00 52.86 C +ANISOU 1282 CG ASP B 141 7101 8296 4688 -1862 -1145 1433 C +ATOM 1283 OD1 ASP B 141 31.028 -4.850 15.407 1.00 52.77 O +ANISOU 1283 OD1 ASP B 141 7103 8348 4598 -1851 -1089 1355 O ATOM 1284 OD2 ASP B 141 31.282 -6.393 16.927 1.00 55.39 O1- ANISOU 1284 OD2 ASP B 141 7182 8652 5210 -1727 -1106 1465 O1- -ATOM 1285 N LYS B 142 32.010 -1.678 16.736 1.00 54.75 N -ANISOU 1285 N LYS B 142 7925 8605 4272 -2570 -1427 1689 N -ATOM 1286 CA LYS B 142 32.916 -0.840 15.926 1.00 56.67 C -ANISOU 1286 CA LYS B 142 8172 9032 4330 -2789 -1469 1791 C -ATOM 1287 C LYS B 142 33.362 -1.496 14.602 1.00 56.98 C -ANISOU 1287 C LYS B 142 7916 9276 4459 -2659 -1332 1734 C -ATOM 1288 O LYS B 142 33.866 -0.805 13.711 1.00 56.97 O -ANISOU 1288 O LYS B 142 7943 9411 4291 -2816 -1342 1769 O -ATOM 1289 CB LYS B 142 34.129 -0.362 16.758 1.00 60.82 C -ANISOU 1289 CB LYS B 142 8661 9721 4725 -3104 -1601 2048 C -ATOM 1290 CG LYS B 142 33.715 0.589 17.889 1.00 68.64 C -ANISOU 1290 CG LYS B 142 10034 10501 5546 -3294 -1742 2094 C -ATOM 1291 CD LYS B 142 34.850 0.980 18.847 1.00 75.71 C -ANISOU 1291 CD LYS B 142 10913 11540 6312 -3624 -1888 2357 C -ATOM 1292 CE LYS B 142 34.284 1.548 20.139 1.00 80.90 C -ANISOU 1292 CE LYS B 142 11926 11961 6852 -3751 -1991 2364 C +ATOM 1285 N LYS B 142 32.010 -1.678 16.736 1.00 54.75 N +ANISOU 1285 N LYS B 142 7925 8605 4272 -2570 -1427 1689 N +ATOM 1286 CA LYS B 142 32.916 -0.840 15.926 1.00 56.67 C +ANISOU 1286 CA LYS B 142 8172 9032 4330 -2789 -1469 1791 C +ATOM 1287 C LYS B 142 33.362 -1.496 14.602 1.00 56.98 C +ANISOU 1287 C LYS B 142 7916 9276 4459 -2659 -1332 1734 C +ATOM 1288 O LYS B 142 33.866 -0.805 13.711 1.00 56.97 O +ANISOU 1288 O LYS B 142 7943 9411 4291 -2816 -1342 1769 O +ATOM 1289 CB LYS B 142 34.129 -0.362 16.758 1.00 60.82 C +ANISOU 1289 CB LYS B 142 8661 9721 4725 -3104 -1601 2048 C +ATOM 1290 CG LYS B 142 33.715 0.589 17.889 1.00 68.64 C +ANISOU 1290 CG LYS B 142 10034 10501 5546 -3294 -1742 2094 C +ATOM 1291 CD LYS B 142 34.850 0.980 18.847 1.00 75.71 C +ANISOU 1291 CD LYS B 142 10913 11540 6312 -3624 -1888 2357 C +ATOM 1292 CE LYS B 142 34.284 1.548 20.139 1.00 80.90 C +ANISOU 1292 CE LYS B 142 11926 11961 6852 -3751 -1991 2364 C ATOM 1293 NZ LYS B 142 35.306 1.663 21.229 1.00 83.73 N1+ ANISOU 1293 NZ LYS B 142 12246 12452 7117 -4059 -2134 2623 N1+ -ATOM 1294 N CYS B 143 33.130 -2.811 14.456 1.00 56.74 N -ANISOU 1294 N CYS B 143 7632 9249 4676 -2380 -1204 1634 N -ATOM 1295 CA CYS B 143 33.426 -3.557 13.233 1.00 56.91 C -ANISOU 1295 CA CYS B 143 7400 9425 4797 -2217 -1048 1540 C -ATOM 1296 C CYS B 143 32.225 -3.699 12.300 1.00 55.09 C -ANISOU 1296 C CYS B 143 7320 9024 4589 -2027 -968 1306 C -ATOM 1297 O CYS B 143 32.346 -4.353 11.267 1.00 55.60 O -ANISOU 1297 O CYS B 143 7215 9187 4725 -1890 -832 1203 O -ATOM 1298 CB CYS B 143 33.998 -4.926 13.573 1.00 59.73 C -ANISOU 1298 CB CYS B 143 7398 9886 5409 -2029 -962 1579 C -ATOM 1299 SG CYS B 143 35.648 -4.871 14.302 1.00 68.63 S -ANISOU 1299 SG CYS B 143 8238 11305 6533 -2239 -1039 1876 S -ATOM 1300 N GLY B 144 31.080 -3.141 12.668 1.00 53.05 N -ANISOU 1300 N GLY B 144 7364 8516 4277 -2011 -1043 1222 N -ATOM 1301 CA GLY B 144 29.875 -3.264 11.863 1.00 51.85 C -ANISOU 1301 CA GLY B 144 7344 8202 4155 -1836 -989 1021 C -ATOM 1302 C GLY B 144 29.135 -4.577 12.045 1.00 49.91 C -ANISOU 1302 C GLY B 144 6963 7852 4149 -1563 -895 894 C -ATOM 1303 O GLY B 144 28.185 -4.853 11.308 1.00 50.00 O -ANISOU 1303 O GLY B 144 7037 7759 4202 -1415 -841 733 O -ATOM 1304 N ARG B 145 29.548 -5.397 13.026 1.00 47.97 N -ANISOU 1304 N ARG B 145 6542 7630 4056 -1509 -888 975 N -ATOM 1305 CA ARG B 145 28.893 -6.672 13.299 1.00 46.67 C -ANISOU 1305 CA ARG B 145 6265 7355 4113 -1275 -818 873 C -ATOM 1306 C ARG B 145 27.666 -6.453 14.182 1.00 44.62 C -ANISOU 1306 C ARG B 145 6221 6873 3859 -1244 -884 818 C -ATOM 1307 O ARG B 145 27.711 -5.643 15.112 1.00 44.49 O -ANISOU 1307 O ARG B 145 6358 6813 3733 -1399 -982 914 O -ATOM 1308 CB ARG B 145 29.868 -7.659 13.947 1.00 48.30 C -ANISOU 1308 CB ARG B 145 6192 7676 4485 -1230 -797 995 C -ATOM 1309 CG ARG B 145 30.920 -8.170 12.977 1.00 51.37 C -ANISOU 1309 CG ARG B 145 6319 8275 4924 -1173 -685 1002 C -ATOM 1310 CD ARG B 145 31.877 -9.103 13.667 1.00 54.77 C -ANISOU 1310 CD ARG B 145 6463 8807 5538 -1107 -679 1136 C -ATOM 1311 NE ARG B 145 32.711 -8.362 14.602 1.00 59.21 N -ANISOU 1311 NE ARG B 145 7009 9483 6005 -1344 -808 1361 N -ATOM 1312 CZ ARG B 145 33.215 -8.860 15.726 1.00 62.23 C -ANISOU 1312 CZ ARG B 145 7258 9879 6506 -1363 -889 1521 C +ATOM 1294 N CYS B 143 33.130 -2.811 14.456 1.00 56.74 N +ANISOU 1294 N CYS B 143 7632 9249 4676 -2380 -1204 1634 N +ATOM 1295 CA CYS B 143 33.426 -3.557 13.233 1.00 56.91 C +ANISOU 1295 CA CYS B 143 7400 9425 4797 -2217 -1048 1540 C +ATOM 1296 C CYS B 143 32.225 -3.699 12.300 1.00 55.09 C +ANISOU 1296 C CYS B 143 7320 9024 4589 -2027 -968 1306 C +ATOM 1297 O CYS B 143 32.346 -4.353 11.267 1.00 55.60 O +ANISOU 1297 O CYS B 143 7215 9187 4725 -1890 -832 1203 O +ATOM 1298 CB CYS B 143 33.998 -4.926 13.573 1.00 59.73 C +ANISOU 1298 CB CYS B 143 7398 9886 5409 -2029 -962 1579 C +ATOM 1299 SG CYS B 143 35.648 -4.871 14.302 1.00 68.63 S +ANISOU 1299 SG CYS B 143 8238 11305 6533 -2239 -1039 1876 S +ATOM 1300 N GLY B 144 31.080 -3.141 12.668 1.00 53.05 N +ANISOU 1300 N GLY B 144 7364 8516 4277 -2011 -1043 1222 N +ATOM 1301 CA GLY B 144 29.875 -3.264 11.863 1.00 51.85 C +ANISOU 1301 CA GLY B 144 7344 8202 4155 -1836 -989 1021 C +ATOM 1302 C GLY B 144 29.135 -4.577 12.045 1.00 49.91 C +ANISOU 1302 C GLY B 144 6963 7852 4149 -1563 -895 894 C +ATOM 1303 O GLY B 144 28.185 -4.853 11.308 1.00 50.00 O +ANISOU 1303 O GLY B 144 7037 7759 4202 -1415 -841 733 O +ATOM 1304 N ARG B 145 29.548 -5.397 13.026 1.00 47.97 N +ANISOU 1304 N ARG B 145 6542 7630 4056 -1509 -888 975 N +ATOM 1305 CA ARG B 145 28.893 -6.672 13.299 1.00 46.67 C +ANISOU 1305 CA ARG B 145 6265 7355 4113 -1275 -818 873 C +ATOM 1306 C ARG B 145 27.666 -6.453 14.182 1.00 44.62 C +ANISOU 1306 C ARG B 145 6221 6873 3859 -1244 -884 818 C +ATOM 1307 O ARG B 145 27.711 -5.643 15.112 1.00 44.49 O +ANISOU 1307 O ARG B 145 6358 6813 3733 -1399 -982 914 O +ATOM 1308 CB ARG B 145 29.868 -7.659 13.947 1.00 48.30 C +ANISOU 1308 CB ARG B 145 6192 7676 4485 -1230 -797 995 C +ATOM 1309 CG ARG B 145 30.920 -8.170 12.977 1.00 51.37 C +ANISOU 1309 CG ARG B 145 6319 8275 4924 -1173 -685 1002 C +ATOM 1310 CD ARG B 145 31.877 -9.103 13.667 1.00 54.77 C +ANISOU 1310 CD ARG B 145 6463 8807 5538 -1107 -679 1136 C +ATOM 1311 NE ARG B 145 32.711 -8.362 14.602 1.00 59.21 N +ANISOU 1311 NE ARG B 145 7009 9483 6005 -1344 -808 1361 N +ATOM 1312 CZ ARG B 145 33.215 -8.860 15.726 1.00 62.23 C +ANISOU 1312 CZ ARG B 145 7258 9879 6506 -1363 -889 1521 C ATOM 1313 NH1 ARG B 145 32.955 -10.116 16.081 1.00 61.55 N1+ ANISOU 1313 NH1 ARG B 145 7047 9688 6653 -1150 -858 1481 N1+ -ATOM 1314 NH2 ARG B 145 33.976 -8.104 16.509 1.00 62.27 N -ANISOU 1314 NH2 ARG B 145 7271 9997 6394 -1615 -1018 1733 N -ATOM 1315 N VAL B 146 26.568 -7.157 13.877 1.00 42.75 N -ANISOU 1315 N VAL B 146 5999 6507 3737 -1055 -827 663 N -ATOM 1316 CA VAL B 146 25.317 -7.031 14.612 1.00 41.42 C -ANISOU 1316 CA VAL B 146 6000 6154 3583 -1005 -865 594 C -ATOM 1317 C VAL B 146 25.386 -7.778 15.946 1.00 41.24 C -ANISOU 1317 C VAL B 146 5896 6097 3679 -998 -887 672 C -ATOM 1318 O VAL B 146 25.410 -9.013 15.988 1.00 41.36 O -ANISOU 1318 O VAL B 146 5737 6110 3867 -870 -840 653 O -ATOM 1319 CB VAL B 146 24.091 -7.453 13.750 1.00 40.32 C -ANISOU 1319 CB VAL B 146 5899 5912 3510 -833 -810 416 C -ATOM 1320 CG1 VAL B 146 22.785 -7.350 14.543 1.00 40.05 C -ANISOU 1320 CG1 VAL B 146 5999 5717 3502 -776 -839 354 C -ATOM 1321 CG2 VAL B 146 24.015 -6.631 12.468 1.00 39.80 C -ANISOU 1321 CG2 VAL B 146 5938 5875 3308 -871 -813 359 C -ATOM 1322 N ILE B 147 25.422 -7.018 17.040 1.00 40.36 N -ANISOU 1322 N ILE B 147 5930 5944 3462 -1147 -967 762 N -ATOM 1323 CA ILE B 147 25.472 -7.594 18.381 1.00 39.94 C -ANISOU 1323 CA ILE B 147 5835 5857 3483 -1187 -1004 849 C -ATOM 1324 C ILE B 147 24.054 -7.840 18.998 1.00 39.01 C -ANISOU 1324 C ILE B 147 5835 5582 3404 -1099 -981 733 C -ATOM 1325 O ILE B 147 23.946 -8.405 20.084 1.00 39.09 O -ANISOU 1325 O ILE B 147 5819 5560 3471 -1134 -1004 789 O -ATOM 1326 CB ILE B 147 26.389 -6.725 19.290 1.00 40.54 C -ANISOU 1326 CB ILE B 147 6000 5993 3407 -1432 -1104 1026 C -ATOM 1327 CG1 ILE B 147 25.950 -5.262 19.293 1.00 41.12 C -ANISOU 1327 CG1 ILE B 147 6372 5984 3269 -1546 -1143 984 C -ATOM 1328 CG2 ILE B 147 27.846 -6.838 18.865 1.00 41.14 C -ANISOU 1328 CG2 ILE B 147 5873 6263 3495 -1514 -1126 1173 C -ATOM 1329 CD1 ILE B 147 26.449 -4.498 20.534 1.00 42.80 C -ANISOU 1329 CD1 ILE B 147 6752 6185 3324 -1789 -1241 1125 C -ATOM 1330 N GLY B 148 22.995 -7.478 18.277 1.00 37.99 N -ANISOU 1330 N GLY B 148 5812 5371 3250 -990 -938 581 N -ATOM 1331 CA GLY B 148 21.634 -7.686 18.750 1.00 37.62 C -ANISOU 1331 CA GLY B 148 5841 5209 3245 -899 -907 472 C -ATOM 1332 C GLY B 148 20.616 -6.759 18.127 1.00 37.60 C -ANISOU 1332 C GLY B 148 5999 5125 3162 -826 -893 347 C -ATOM 1333 O GLY B 148 20.964 -5.888 17.333 1.00 38.47 O -ANISOU 1333 O GLY B 148 6196 5250 3171 -861 -922 348 O -ATOM 1334 N LEU B 149 19.345 -6.928 18.483 1.00 36.92 N -ANISOU 1334 N LEU B 149 5950 4958 3120 -729 -855 248 N -ATOM 1335 CA LEU B 149 18.274 -6.092 17.944 1.00 36.24 C -ANISOU 1335 CA LEU B 149 5991 4791 2986 -631 -847 135 C -ATOM 1336 C LEU B 149 17.596 -5.258 19.033 1.00 36.61 C -ANISOU 1336 C LEU B 149 6215 4751 2945 -654 -835 105 C -ATOM 1337 O LEU B 149 17.536 -5.652 20.207 1.00 36.69 O -ANISOU 1337 O LEU B 149 6216 4764 2958 -717 -807 134 O -ATOM 1338 CB LEU B 149 17.235 -6.899 17.149 1.00 34.93 C -ANISOU 1338 CB LEU B 149 5703 4619 2950 -472 -809 30 C -ATOM 1339 CG LEU B 149 17.750 -7.881 16.111 1.00 35.13 C -ANISOU 1339 CG LEU B 149 5571 4711 3066 -436 -801 29 C -ATOM 1340 CD1 LEU B 149 16.566 -8.625 15.454 1.00 36.01 C -ANISOU 1340 CD1 LEU B 149 5603 4797 3281 -306 -776 -75 C -ATOM 1341 CD2 LEU B 149 18.644 -7.198 15.070 1.00 33.96 C -ANISOU 1341 CD2 LEU B 149 5470 4610 2823 -488 -832 58 C -ATOM 1342 N TYR B 150 17.070 -4.108 18.610 1.00 36.70 N -ANISOU 1342 N TYR B 150 6394 4677 2872 -600 -856 42 N -ATOM 1343 CA TYR B 150 16.437 -3.097 19.450 1.00 37.39 C -ANISOU 1343 CA TYR B 150 6688 4657 2863 -589 -837 -10 C -ATOM 1344 C TYR B 150 14.928 -3.254 19.404 1.00 37.93 C -ANISOU 1344 C TYR B 150 6698 4686 3028 -396 -770 -135 C -ATOM 1345 O TYR B 150 14.401 -3.467 18.326 1.00 38.51 O -ANISOU 1345 O TYR B 150 6674 4772 3185 -278 -789 -178 O -ATOM 1346 CB TYR B 150 16.866 -1.708 18.904 1.00 37.43 C -ANISOU 1346 CB TYR B 150 6923 4574 2723 -639 -919 10 C -ATOM 1347 CG TYR B 150 16.136 -0.521 19.486 1.00 38.05 C -ANISOU 1347 CG TYR B 150 7252 4498 2707 -582 -908 -68 C -ATOM 1348 CD1 TYR B 150 15.080 0.073 18.805 1.00 38.92 C -ANISOU 1348 CD1 TYR B 150 7415 4513 2860 -392 -916 -166 C -ATOM 1349 CD2 TYR B 150 16.540 0.052 20.686 1.00 39.17 C -ANISOU 1349 CD2 TYR B 150 7592 4580 2710 -721 -897 -40 C -ATOM 1350 CE1 TYR B 150 14.437 1.199 19.313 1.00 40.17 C -ANISOU 1350 CE1 TYR B 150 7807 4510 2943 -309 -902 -243 C -ATOM 1351 CE2 TYR B 150 15.915 1.188 21.197 1.00 39.68 C -ANISOU 1351 CE2 TYR B 150 7920 4481 2675 -662 -877 -126 C -ATOM 1352 CZ TYR B 150 14.842 1.742 20.523 1.00 40.97 C -ANISOU 1352 CZ TYR B 150 8120 4543 2903 -437 -872 -234 C -ATOM 1353 OH TYR B 150 14.199 2.849 21.036 1.00 42.67 O -ANISOU 1353 OH TYR B 150 8590 4581 3039 -342 -843 -329 O -ATOM 1354 N GLY B 151 14.238 -3.135 20.538 1.00 37.87 N -ANISOU 1354 N GLY B 151 6744 4646 2999 -378 -692 -189 N -ATOM 1355 CA GLY B 151 12.780 -3.241 20.526 1.00 38.58 C -ANISOU 1355 CA GLY B 151 6752 4727 3180 -193 -618 -303 C -ATOM 1356 C GLY B 151 12.086 -4.058 21.596 1.00 38.63 C -ANISOU 1356 C GLY B 151 6641 4803 3233 -199 -514 -338 C -ATOM 1357 O GLY B 151 10.850 -4.090 21.625 1.00 39.07 O -ANISOU 1357 O GLY B 151 6612 4875 3357 -53 -445 -428 O -ATOM 1358 N ASN B 152 12.845 -4.688 22.500 1.00 37.80 N -ANISOU 1358 N ASN B 152 6528 4747 3087 -375 -507 -257 N -ATOM 1359 CA ASN B 152 12.243 -5.384 23.637 1.00 37.86 C -ANISOU 1359 CA ASN B 152 6463 4818 3106 -423 -415 -279 C -ATOM 1360 C ASN B 152 12.914 -4.878 24.904 1.00 38.50 C -ANISOU 1360 C ASN B 152 6743 4863 3024 -605 -398 -235 C -ATOM 1361 O ASN B 152 14.110 -5.100 25.104 1.00 38.24 O -ANISOU 1361 O ASN B 152 6740 4841 2946 -773 -479 -111 O -ATOM 1362 CB ASN B 152 12.347 -6.910 23.551 1.00 37.91 C -ANISOU 1362 CB ASN B 152 6247 4921 3235 -477 -439 -214 C -ATOM 1363 CG ASN B 152 11.386 -7.588 24.516 1.00 40.03 C -ANISOU 1363 CG ASN B 152 6427 5261 3521 -504 -347 -254 C -ATOM 1364 ND2 ASN B 152 11.734 -8.792 24.972 1.00 41.19 N -ANISOU 1364 ND2 ASN B 152 6469 5465 3715 -633 -379 -167 N -ATOM 1365 OD1 ASN B 152 10.334 -7.034 24.887 1.00 39.35 O -ANISOU 1365 OD1 ASN B 152 6368 5182 3402 -412 -246 -359 O -ATOM 1366 N GLY B 153 12.150 -4.199 25.742 1.00 39.55 N -ANISOU 1366 N GLY B 153 7006 4956 3065 -571 -289 -335 N -ATOM 1367 CA GLY B 153 12.703 -3.632 26.961 1.00 41.47 C -ANISOU 1367 CA GLY B 153 7482 5150 3125 -756 -265 -311 C -ATOM 1368 C GLY B 153 11.688 -3.149 27.964 1.00 43.73 C -ANISOU 1368 C GLY B 153 7876 5420 3319 -712 -106 -446 C -ATOM 1369 O GLY B 153 10.610 -3.739 28.118 1.00 43.54 O -ANISOU 1369 O GLY B 153 7674 5487 3381 -612 -3 -522 O -ATOM 1370 N VAL B 154 12.032 -2.058 28.655 1.00 45.77 N -ANISOU 1370 N VAL B 154 8434 5562 3392 -796 -79 -481 N -ATOM 1371 CA VAL B 154 11.178 -1.585 29.731 1.00 48.06 C -ANISOU 1371 CA VAL B 154 8861 5831 3568 -773 93 -620 C -ATOM 1372 C VAL B 154 10.924 -0.076 29.703 1.00 51.11 C -ANISOU 1372 C VAL B 154 9540 6035 3844 -639 144 -747 C -ATOM 1373 O VAL B 154 11.653 0.668 29.057 1.00 50.87 O -ANISOU 1373 O VAL B 154 9670 5883 3776 -649 17 -696 O -ATOM 1374 CB VAL B 154 11.815 -2.066 31.060 1.00 48.44 C -ANISOU 1374 CB VAL B 154 9008 5936 3461 -1083 101 -533 C -ATOM 1375 CG1 VAL B 154 12.951 -1.146 31.505 1.00 48.07 C -ANISOU 1375 CG1 VAL B 154 9293 5763 3210 -1290 13 -464 C -ATOM 1376 CG2 VAL B 154 10.774 -2.247 32.144 1.00 49.17 C -ANISOU 1376 CG2 VAL B 154 9097 6103 3482 -1086 297 -657 C -ATOM 1377 N VAL B 155 9.872 0.369 30.400 1.00 53.79 N -ANISOU 1377 N VAL B 155 9951 6355 4133 -513 331 -916 N -ATOM 1378 CA VAL B 155 9.545 1.781 30.523 1.00 56.83 C -ANISOU 1378 CA VAL B 155 10636 6544 4414 -365 402 -1059 C -ATOM 1379 C VAL B 155 9.933 2.206 31.930 1.00 59.74 C -ANISOU 1379 C VAL B 155 11320 6852 4525 -598 492 -1098 C -ATOM 1380 O VAL B 155 9.483 1.589 32.891 1.00 60.00 O -ANISOU 1380 O VAL B 155 11275 7016 4507 -690 634 -1139 O -ATOM 1381 CB VAL B 155 8.057 2.055 30.219 1.00 57.84 C -ANISOU 1381 CB VAL B 155 10612 6684 4681 -14 557 -1232 C -ATOM 1382 CG1 VAL B 155 7.685 3.485 30.584 1.00 58.71 C -ANISOU 1382 CG1 VAL B 155 11056 6576 4673 146 661 -1399 C -ATOM 1383 CG2 VAL B 155 7.743 1.770 28.749 1.00 58.37 C -ANISOU 1383 CG2 VAL B 155 10416 6783 4979 191 433 -1178 C -ATOM 1384 N ILE B 156 10.823 3.208 32.060 1.00 62.06 N -ANISOU 1384 N ILE B 156 11979 6960 4643 -730 397 -1067 N -ATOM 1385 CA ILE B 156 11.276 3.631 33.386 1.00 64.51 C -ANISOU 1385 CA ILE B 156 12625 7201 4682 -992 462 -1091 C -ATOM 1386 C ILE B 156 10.494 4.866 33.895 1.00 66.58 C -ANISOU 1386 C ILE B 156 13210 7268 4818 -809 642 -1324 C -ATOM 1387 O ILE B 156 9.647 5.380 33.168 1.00 66.87 O -ANISOU 1387 O ILE B 156 13184 7224 5000 -468 695 -1445 O -ATOM 1388 CB ILE B 156 12.818 3.793 33.411 1.00 65.47 C -ANISOU 1388 CB ILE B 156 12941 7272 4661 -1324 241 -888 C -ATOM 1389 CG1 ILE B 156 13.301 4.913 32.492 1.00 66.28 C -ANISOU 1389 CG1 ILE B 156 13265 7177 4745 -1243 100 -872 C -ATOM 1390 CG2 ILE B 156 13.497 2.464 33.064 1.00 66.25 C -ANISOU 1390 CG2 ILE B 156 12695 7579 4900 -1475 103 -679 C -ATOM 1391 CD1 ILE B 156 14.788 5.221 32.662 1.00 67.37 C -ANISOU 1391 CD1 ILE B 156 13631 7269 4697 -1600 -100 -681 C -ATOM 1392 N LYS B 157 10.716 5.280 35.171 1.00 68.06 N -ANISOU 1392 N LYS B 157 13731 7388 4741 -1029 744 -1389 N -ATOM 1393 CA LYS B 157 10.046 6.406 35.844 1.00 69.98 C -ANISOU 1393 CA LYS B 157 14325 7438 4826 -889 942 -1626 C -ATOM 1394 C LYS B 157 9.750 7.630 34.957 1.00 71.62 C -ANISOU 1394 C LYS B 157 14723 7387 5102 -576 900 -1729 C -ATOM 1395 O LYS B 157 8.633 8.155 34.970 1.00 72.82 O -ANISOU 1395 O LYS B 157 14882 7462 5327 -239 1089 -1940 O -ATOM 1396 CB LYS B 157 10.848 6.870 37.077 1.00 72.28 C -ANISOU 1396 CB LYS B 157 15060 7629 4776 -1263 949 -1615 C -ATOM 1397 CG LYS B 157 11.505 5.740 37.877 1.00 77.31 C -ANISOU 1397 CG LYS B 157 15568 8486 5322 -1653 892 -1437 C -ATOM 1398 CD LYS B 157 11.109 5.745 39.360 1.00 81.33 C -ANISOU 1398 CD LYS B 157 16293 9029 5579 -1840 1113 -1570 C -ATOM 1399 CE LYS B 157 11.346 7.061 40.064 1.00 84.44 C -ANISOU 1399 CE LYS B 157 17252 9156 5675 -1937 1179 -1708 C +ATOM 1314 NH2 ARG B 145 33.976 -8.104 16.509 1.00 62.27 N +ANISOU 1314 NH2 ARG B 145 7271 9997 6394 -1615 -1018 1733 N +ATOM 1315 N VAL B 146 26.568 -7.157 13.877 1.00 42.75 N +ANISOU 1315 N VAL B 146 5999 6507 3737 -1055 -827 663 N +ATOM 1316 CA VAL B 146 25.317 -7.031 14.612 1.00 41.42 C +ANISOU 1316 CA VAL B 146 6000 6154 3583 -1005 -865 594 C +ATOM 1317 C VAL B 146 25.386 -7.778 15.946 1.00 41.24 C +ANISOU 1317 C VAL B 146 5896 6097 3679 -998 -887 672 C +ATOM 1318 O VAL B 146 25.410 -9.013 15.988 1.00 41.36 O +ANISOU 1318 O VAL B 146 5737 6110 3867 -870 -840 653 O +ATOM 1319 CB VAL B 146 24.091 -7.453 13.750 1.00 40.32 C +ANISOU 1319 CB VAL B 146 5899 5912 3510 -833 -810 416 C +ATOM 1320 CG1 VAL B 146 22.785 -7.350 14.543 1.00 40.05 C +ANISOU 1320 CG1 VAL B 146 5999 5717 3502 -776 -839 354 C +ATOM 1321 CG2 VAL B 146 24.015 -6.631 12.468 1.00 39.80 C +ANISOU 1321 CG2 VAL B 146 5938 5875 3308 -871 -813 359 C +ATOM 1322 N ILE B 147 25.422 -7.018 17.040 1.00 40.36 N +ANISOU 1322 N ILE B 147 5930 5944 3462 -1147 -967 762 N +ATOM 1323 CA ILE B 147 25.472 -7.594 18.381 1.00 39.94 C +ANISOU 1323 CA ILE B 147 5835 5857 3483 -1187 -1004 849 C +ATOM 1324 C ILE B 147 24.054 -7.840 18.998 1.00 39.01 C +ANISOU 1324 C ILE B 147 5835 5582 3404 -1099 -981 733 C +ATOM 1325 O ILE B 147 23.946 -8.405 20.084 1.00 39.09 O +ANISOU 1325 O ILE B 147 5819 5560 3471 -1134 -1004 789 O +ATOM 1326 CB ILE B 147 26.389 -6.725 19.290 1.00 40.54 C +ANISOU 1326 CB ILE B 147 6000 5993 3407 -1432 -1104 1026 C +ATOM 1327 CG1 ILE B 147 25.950 -5.262 19.293 1.00 41.12 C +ANISOU 1327 CG1 ILE B 147 6372 5984 3269 -1546 -1143 984 C +ATOM 1328 CG2 ILE B 147 27.846 -6.838 18.865 1.00 41.14 C +ANISOU 1328 CG2 ILE B 147 5873 6263 3495 -1514 -1126 1173 C +ATOM 1329 CD1 ILE B 147 26.449 -4.498 20.534 1.00 42.80 C +ANISOU 1329 CD1 ILE B 147 6752 6185 3324 -1789 -1241 1125 C +ATOM 1330 N GLY B 148 22.995 -7.478 18.277 1.00 37.99 N +ANISOU 1330 N GLY B 148 5812 5371 3250 -990 -938 581 N +ATOM 1331 CA GLY B 148 21.634 -7.686 18.750 1.00 37.62 C +ANISOU 1331 CA GLY B 148 5841 5209 3245 -899 -907 472 C +ATOM 1332 C GLY B 148 20.616 -6.759 18.127 1.00 37.60 C +ANISOU 1332 C GLY B 148 5999 5125 3162 -826 -893 347 C +ATOM 1333 O GLY B 148 20.964 -5.888 17.333 1.00 38.47 O +ANISOU 1333 O GLY B 148 6196 5250 3171 -861 -922 348 O +ATOM 1334 N LEU B 149 19.345 -6.928 18.483 1.00 36.92 N +ANISOU 1334 N LEU B 149 5950 4958 3120 -729 -855 248 N +ATOM 1335 CA LEU B 149 18.274 -6.092 17.944 1.00 36.24 C +ANISOU 1335 CA LEU B 149 5991 4791 2986 -631 -847 135 C +ATOM 1336 C LEU B 149 17.596 -5.258 19.033 1.00 36.61 C +ANISOU 1336 C LEU B 149 6215 4751 2945 -654 -835 105 C +ATOM 1337 O LEU B 149 17.536 -5.652 20.207 1.00 36.69 O +ANISOU 1337 O LEU B 149 6216 4764 2958 -717 -807 134 O +ATOM 1338 CB LEU B 149 17.235 -6.899 17.149 1.00 34.93 C +ANISOU 1338 CB LEU B 149 5703 4619 2950 -472 -809 30 C +ATOM 1339 CG LEU B 149 17.750 -7.881 16.111 1.00 35.13 C +ANISOU 1339 CG LEU B 149 5571 4711 3066 -436 -801 29 C +ATOM 1340 CD1 LEU B 149 16.566 -8.625 15.454 1.00 36.01 C +ANISOU 1340 CD1 LEU B 149 5603 4797 3281 -306 -776 -75 C +ATOM 1341 CD2 LEU B 149 18.644 -7.198 15.070 1.00 33.96 C +ANISOU 1341 CD2 LEU B 149 5470 4610 2823 -488 -832 58 C +ATOM 1342 N TYR B 150 17.070 -4.108 18.610 1.00 36.70 N +ANISOU 1342 N TYR B 150 6394 4677 2872 -600 -856 42 N +ATOM 1343 CA TYR B 150 16.437 -3.097 19.450 1.00 37.39 C +ANISOU 1343 CA TYR B 150 6688 4657 2863 -589 -837 -10 C +ATOM 1344 C TYR B 150 14.928 -3.254 19.404 1.00 37.93 C +ANISOU 1344 C TYR B 150 6698 4686 3028 -396 -770 -135 C +ATOM 1345 O TYR B 150 14.401 -3.467 18.326 1.00 38.51 O +ANISOU 1345 O TYR B 150 6674 4772 3185 -278 -789 -178 O +ATOM 1346 CB TYR B 150 16.866 -1.708 18.904 1.00 37.43 C +ANISOU 1346 CB TYR B 150 6923 4574 2723 -639 -919 10 C +ATOM 1347 CG TYR B 150 16.136 -0.521 19.486 1.00 38.05 C +ANISOU 1347 CG TYR B 150 7252 4498 2707 -582 -908 -68 C +ATOM 1348 CD1 TYR B 150 15.080 0.073 18.805 1.00 38.92 C +ANISOU 1348 CD1 TYR B 150 7415 4513 2860 -392 -916 -166 C +ATOM 1349 CD2 TYR B 150 16.540 0.052 20.686 1.00 39.17 C +ANISOU 1349 CD2 TYR B 150 7592 4580 2710 -721 -897 -40 C +ATOM 1350 CE1 TYR B 150 14.437 1.199 19.313 1.00 40.17 C +ANISOU 1350 CE1 TYR B 150 7807 4510 2943 -309 -902 -243 C +ATOM 1351 CE2 TYR B 150 15.915 1.188 21.197 1.00 39.68 C +ANISOU 1351 CE2 TYR B 150 7920 4481 2675 -662 -877 -126 C +ATOM 1352 CZ TYR B 150 14.842 1.742 20.523 1.00 40.97 C +ANISOU 1352 CZ TYR B 150 8120 4543 2903 -437 -872 -234 C +ATOM 1353 OH TYR B 150 14.199 2.849 21.036 1.00 42.67 O +ANISOU 1353 OH TYR B 150 8590 4581 3039 -342 -843 -329 O +ATOM 1354 N GLY B 151 14.238 -3.135 20.538 1.00 37.87 N +ANISOU 1354 N GLY B 151 6744 4646 2999 -378 -692 -189 N +ATOM 1355 CA GLY B 151 12.780 -3.241 20.526 1.00 38.58 C +ANISOU 1355 CA GLY B 151 6752 4727 3180 -193 -618 -303 C +ATOM 1356 C GLY B 151 12.086 -4.058 21.596 1.00 38.63 C +ANISOU 1356 C GLY B 151 6641 4803 3233 -199 -514 -338 C +ATOM 1357 O GLY B 151 10.850 -4.090 21.625 1.00 39.07 O +ANISOU 1357 O GLY B 151 6612 4875 3357 -53 -445 -428 O +ATOM 1358 N ASN B 152 12.845 -4.688 22.500 1.00 37.80 N +ANISOU 1358 N ASN B 152 6528 4747 3087 -375 -507 -257 N +ATOM 1359 CA ASN B 152 12.243 -5.384 23.637 1.00 37.86 C +ANISOU 1359 CA ASN B 152 6463 4818 3106 -423 -415 -279 C +ATOM 1360 C ASN B 152 12.914 -4.878 24.904 1.00 38.50 C +ANISOU 1360 C ASN B 152 6743 4863 3024 -605 -398 -235 C +ATOM 1361 O ASN B 152 14.110 -5.100 25.104 1.00 38.24 O +ANISOU 1361 O ASN B 152 6740 4841 2946 -773 -479 -111 O +ATOM 1362 CB ASN B 152 12.347 -6.910 23.551 1.00 37.91 C +ANISOU 1362 CB ASN B 152 6247 4921 3235 -477 -439 -214 C +ATOM 1363 CG ASN B 152 11.386 -7.588 24.516 1.00 40.03 C +ANISOU 1363 CG ASN B 152 6427 5261 3521 -504 -347 -254 C +ATOM 1364 ND2 ASN B 152 11.734 -8.792 24.972 1.00 41.19 N +ANISOU 1364 ND2 ASN B 152 6469 5465 3715 -633 -379 -167 N +ATOM 1365 OD1 ASN B 152 10.334 -7.034 24.887 1.00 39.35 O +ANISOU 1365 OD1 ASN B 152 6368 5182 3402 -412 -246 -359 O +ATOM 1366 N GLY B 153 12.150 -4.199 25.742 1.00 39.55 N +ANISOU 1366 N GLY B 153 7006 4956 3065 -571 -289 -335 N +ATOM 1367 CA GLY B 153 12.703 -3.632 26.961 1.00 41.47 C +ANISOU 1367 CA GLY B 153 7482 5150 3125 -756 -265 -311 C +ATOM 1368 C GLY B 153 11.688 -3.149 27.964 1.00 43.73 C +ANISOU 1368 C GLY B 153 7876 5420 3319 -712 -106 -446 C +ATOM 1369 O GLY B 153 10.610 -3.739 28.118 1.00 43.54 O +ANISOU 1369 O GLY B 153 7674 5487 3381 -612 -3 -522 O +ATOM 1370 N VAL B 154 12.032 -2.058 28.655 1.00 45.77 N +ANISOU 1370 N VAL B 154 8434 5562 3392 -796 -79 -481 N +ATOM 1371 CA VAL B 154 11.178 -1.585 29.731 1.00 48.06 C +ANISOU 1371 CA VAL B 154 8861 5831 3568 -773 93 -620 C +ATOM 1372 C VAL B 154 10.924 -0.076 29.703 1.00 51.11 C +ANISOU 1372 C VAL B 154 9540 6035 3844 -639 144 -747 C +ATOM 1373 O VAL B 154 11.653 0.668 29.057 1.00 50.87 O +ANISOU 1373 O VAL B 154 9670 5883 3776 -649 17 -696 O +ATOM 1374 CB VAL B 154 11.815 -2.066 31.060 1.00 48.44 C +ANISOU 1374 CB VAL B 154 9008 5936 3461 -1083 101 -533 C +ATOM 1375 CG1 VAL B 154 12.951 -1.146 31.505 1.00 48.07 C +ANISOU 1375 CG1 VAL B 154 9293 5763 3210 -1290 13 -464 C +ATOM 1376 CG2 VAL B 154 10.774 -2.247 32.144 1.00 49.17 C +ANISOU 1376 CG2 VAL B 154 9097 6103 3482 -1086 297 -657 C +ATOM 1377 N VAL B 155 9.872 0.369 30.400 1.00 53.79 N +ANISOU 1377 N VAL B 155 9951 6355 4133 -513 331 -916 N +ATOM 1378 CA VAL B 155 9.545 1.781 30.523 1.00 56.83 C +ANISOU 1378 CA VAL B 155 10636 6544 4414 -365 402 -1059 C +ATOM 1379 C VAL B 155 9.933 2.206 31.930 1.00 59.74 C +ANISOU 1379 C VAL B 155 11320 6852 4525 -598 492 -1098 C +ATOM 1380 O VAL B 155 9.483 1.589 32.891 1.00 60.00 O +ANISOU 1380 O VAL B 155 11275 7016 4507 -690 634 -1139 O +ATOM 1381 CB VAL B 155 8.057 2.055 30.219 1.00 57.84 C +ANISOU 1381 CB VAL B 155 10612 6684 4681 -14 557 -1232 C +ATOM 1382 CG1 VAL B 155 7.685 3.485 30.584 1.00 58.71 C +ANISOU 1382 CG1 VAL B 155 11056 6576 4673 146 661 -1399 C +ATOM 1383 CG2 VAL B 155 7.743 1.770 28.749 1.00 58.37 C +ANISOU 1383 CG2 VAL B 155 10416 6783 4979 191 433 -1178 C +ATOM 1384 N ILE B 156 10.823 3.208 32.060 1.00 62.06 N +ANISOU 1384 N ILE B 156 11979 6960 4643 -730 397 -1067 N +ATOM 1385 CA ILE B 156 11.276 3.631 33.386 1.00 64.51 C +ANISOU 1385 CA ILE B 156 12625 7201 4682 -992 462 -1091 C +ATOM 1386 C ILE B 156 10.494 4.866 33.895 1.00 66.58 C +ANISOU 1386 C ILE B 156 13210 7268 4818 -809 642 -1324 C +ATOM 1387 O ILE B 156 9.647 5.380 33.168 1.00 66.87 O +ANISOU 1387 O ILE B 156 13184 7224 5000 -468 695 -1445 O +ATOM 1388 CB ILE B 156 12.818 3.793 33.411 1.00 65.47 C +ANISOU 1388 CB ILE B 156 12941 7272 4661 -1324 241 -888 C +ATOM 1389 CG1 ILE B 156 13.301 4.913 32.492 1.00 66.28 C +ANISOU 1389 CG1 ILE B 156 13265 7177 4745 -1243 100 -872 C +ATOM 1390 CG2 ILE B 156 13.497 2.464 33.064 1.00 66.25 C +ANISOU 1390 CG2 ILE B 156 12695 7579 4900 -1475 103 -679 C +ATOM 1391 CD1 ILE B 156 14.788 5.221 32.662 1.00 67.37 C +ANISOU 1391 CD1 ILE B 156 13631 7269 4697 -1600 -100 -681 C +ATOM 1392 N LYS B 157 10.716 5.280 35.171 1.00 68.06 N +ANISOU 1392 N LYS B 157 13731 7388 4741 -1029 744 -1389 N +ATOM 1393 CA LYS B 157 10.046 6.406 35.844 1.00 69.98 C +ANISOU 1393 CA LYS B 157 14325 7438 4826 -889 942 -1626 C +ATOM 1394 C LYS B 157 9.750 7.630 34.957 1.00 71.62 C +ANISOU 1394 C LYS B 157 14723 7387 5102 -576 900 -1729 C +ATOM 1395 O LYS B 157 8.633 8.155 34.970 1.00 72.82 O +ANISOU 1395 O LYS B 157 14882 7462 5327 -239 1089 -1940 O +ATOM 1396 CB LYS B 157 10.848 6.870 37.077 1.00 72.28 C +ANISOU 1396 CB LYS B 157 15060 7629 4776 -1263 949 -1615 C +ATOM 1397 CG LYS B 157 11.505 5.740 37.877 1.00 77.31 C +ANISOU 1397 CG LYS B 157 15568 8486 5322 -1653 892 -1437 C +ATOM 1398 CD LYS B 157 11.109 5.745 39.360 1.00 81.33 C +ANISOU 1398 CD LYS B 157 16293 9029 5579 -1840 1113 -1570 C +ATOM 1399 CE LYS B 157 11.346 7.061 40.064 1.00 84.44 C +ANISOU 1399 CE LYS B 157 17252 9156 5675 -1937 1179 -1708 C ATOM 1400 NZ LYS B 157 10.650 7.094 41.382 1.00 86.75 N1+ ANISOU 1400 NZ LYS B 157 17719 9490 5753 -2016 1462 -1905 N1+ -ATOM 1401 N ASN B 158 10.746 8.087 34.190 1.00 70.97 N -ANISOU 1401 N ASN B 158 14790 7178 4999 -689 651 -1577 N -ATOM 1402 CA ASN B 158 10.613 9.267 33.341 1.00 70.59 C -ANISOU 1402 CA ASN B 158 14965 6865 4990 -451 567 -1644 C -ATOM 1403 C ASN B 158 9.956 9.008 31.986 1.00 69.33 C -ANISOU 1403 C ASN B 158 14435 6766 5140 -112 506 -1627 C -ATOM 1404 O ASN B 158 10.166 9.797 31.058 1.00 69.84 O -ANISOU 1404 O ASN B 158 14643 6647 5247 2 350 -1598 O -ATOM 1405 CB ASN B 158 11.966 9.991 33.143 1.00 72.37 C -ANISOU 1405 CB ASN B 158 15556 6920 5020 -749 323 -1487 C -ATOM 1406 CG ASN B 158 13.196 9.225 33.575 1.00 75.55 C -ANISOU 1406 CG ASN B 158 15911 7498 5297 -1190 188 -1264 C -ATOM 1407 ND2 ASN B 158 14.077 8.913 32.635 1.00 75.71 N -ANISOU 1407 ND2 ASN B 158 15766 7600 5400 -1309 -38 -1052 N -ATOM 1408 OD1 ASN B 158 13.359 8.903 34.758 1.00 77.47 O -ANISOU 1408 OD1 ASN B 158 16257 7810 5366 -1425 287 -1276 O -ATOM 1409 N GLY B 159 9.183 7.925 31.875 1.00 67.19 N -ANISOU 1409 N GLY B 159 13714 6747 5066 18 615 -1637 N -ATOM 1410 CA GLY B 159 8.469 7.562 30.653 1.00 65.52 C -ANISOU 1410 CA GLY B 159 13131 6622 5143 315 565 -1620 C -ATOM 1411 C GLY B 159 9.345 7.163 29.480 1.00 63.81 C -ANISOU 1411 C GLY B 159 12767 6458 5020 198 309 -1410 C -ATOM 1412 O GLY B 159 8.837 6.748 28.425 1.00 63.43 O -ANISOU 1412 O GLY B 159 12411 6496 5195 398 252 -1377 O -ATOM 1413 N SER B 160 10.682 7.291 29.649 1.00 61.88 N -ANISOU 1413 N SER B 160 12743 6171 4597 -140 155 -1263 N -ATOM 1414 CA ASER B 160 11.651 6.927 28.622 0.50 61.09 C -ANISOU 1414 CA ASER B 160 12516 6138 4555 -284 -70 -1063 C -ATOM 1415 CA BSER B 160 11.613 6.925 28.590 0.50 61.29 C -ANISOU 1415 CA BSER B 160 12533 6165 4588 -272 -69 -1066 C -ATOM 1416 C SER B 160 11.700 5.399 28.446 1.00 60.33 C -ANISOU 1416 C SER B 160 11979 6328 4616 -354 -67 -956 C -ATOM 1417 O SER B 160 11.184 4.650 29.284 1.00 60.00 O -ANISOU 1417 O SER B 160 11785 6424 4589 -373 85 -1009 O -ATOM 1418 CB ASER B 160 13.028 7.480 28.975 0.50 62.06 C -ANISOU 1418 CB ASER B 160 12977 6164 4437 -632 -218 -934 C -ATOM 1419 CB BSER B 160 12.983 7.560 28.815 0.50 62.86 C -ANISOU 1419 CB BSER B 160 13079 6249 4554 -600 -230 -938 C -ATOM 1420 OG ASER B 160 13.984 7.168 27.975 0.50 63.96 O -ANISOU 1420 OG ASER B 160 13082 6491 4729 -770 -420 -743 O -ATOM 1421 OG BSER B 160 13.610 7.065 29.985 0.50 65.87 O -ANISOU 1421 OG BSER B 160 13515 6734 4777 -907 -189 -873 O -ATOM 1422 N TYR B 161 12.308 4.939 27.353 1.00 58.45 N -ANISOU 1422 N TYR B 161 11550 6173 4487 -395 -230 -812 N -ATOM 1423 CA TYR B 161 12.406 3.536 27.017 1.00 56.66 C -ANISOU 1423 CA TYR B 161 10933 6179 4415 -439 -245 -714 C -ATOM 1424 C TYR B 161 13.836 3.007 27.043 1.00 54.08 C -ANISOU 1424 C TYR B 161 10584 5948 4018 -747 -383 -519 C -ATOM 1425 O TYR B 161 14.724 3.611 26.450 1.00 54.08 O -ANISOU 1425 O TYR B 161 10728 5878 3943 -854 -529 -425 O -ATOM 1426 CB TYR B 161 11.821 3.385 25.617 1.00 56.63 C -ANISOU 1426 CB TYR B 161 10701 6198 4617 -195 -305 -724 C -ATOM 1427 CG TYR B 161 11.736 1.958 25.168 1.00 57.71 C -ANISOU 1427 CG TYR B 161 10452 6549 4925 -201 -310 -652 C -ATOM 1428 CD1 TYR B 161 10.856 1.073 25.773 1.00 58.31 C -ANISOU 1428 CD1 TYR B 161 10308 6757 5088 -137 -169 -716 C -ATOM 1429 CD2 TYR B 161 12.524 1.490 24.127 1.00 58.78 C -ANISOU 1429 CD2 TYR B 161 10455 6753 5126 -276 -452 -525 C -ATOM 1430 CE1 TYR B 161 10.790 -0.249 25.381 1.00 59.45 C -ANISOU 1430 CE1 TYR B 161 10135 7076 5379 -159 -187 -647 C -ATOM 1431 CE2 TYR B 161 12.444 0.175 23.706 1.00 59.89 C -ANISOU 1431 CE2 TYR B 161 10272 7064 5419 -272 -453 -472 C -ATOM 1432 CZ TYR B 161 11.589 -0.695 24.350 1.00 60.79 C -ANISOU 1432 CZ TYR B 161 10196 7285 5615 -219 -330 -531 C -ATOM 1433 OH TYR B 161 11.493 -1.989 23.930 1.00 62.69 O -ANISOU 1433 OH TYR B 161 10150 7670 5998 -222 -343 -479 O -ATOM 1434 N VAL B 162 14.064 1.875 27.720 1.00 51.39 N -ANISOU 1434 N VAL B 162 10053 5772 3703 -895 -344 -449 N -ATOM 1435 CA VAL B 162 15.384 1.256 27.743 1.00 49.64 C -ANISOU 1435 CA VAL B 162 9755 5655 3451 -1156 -475 -255 C -ATOM 1436 C VAL B 162 15.247 -0.138 27.147 1.00 47.23 C -ANISOU 1436 C VAL B 162 9062 5522 3362 -1080 -483 -200 C -ATOM 1437 O VAL B 162 14.600 -1.003 27.732 1.00 46.50 O -ANISOU 1437 O VAL B 162 8808 5519 3338 -1055 -386 -238 O -ATOM 1438 CB VAL B 162 16.044 1.233 29.145 1.00 50.65 C -ANISOU 1438 CB VAL B 162 10063 5794 3387 -1452 -471 -182 C -ATOM 1439 CG1 VAL B 162 17.501 0.790 29.047 1.00 50.99 C -ANISOU 1439 CG1 VAL B 162 10030 5937 3407 -1708 -637 42 C -ATOM 1440 CG2 VAL B 162 15.946 2.593 29.829 1.00 51.65 C -ANISOU 1440 CG2 VAL B 162 10609 5729 3286 -1510 -432 -276 C -ATOM 1441 N SER B 163 15.799 -0.337 25.947 1.00 45.70 N -ANISOU 1441 N SER B 163 8731 5369 3266 -1044 -593 -119 N -ATOM 1442 CA SER B 163 15.692 -1.620 25.260 1.00 44.36 C -ANISOU 1442 CA SER B 163 8225 5335 3295 -962 -601 -81 C -ATOM 1443 C SER B 163 16.863 -2.521 25.570 1.00 43.06 C -ANISOU 1443 C SER B 163 7933 5283 3143 -1167 -680 88 C -ATOM 1444 O SER B 163 17.973 -2.044 25.715 1.00 42.77 O -ANISOU 1444 O SER B 163 8021 5241 2990 -1351 -774 205 O -ATOM 1445 CB SER B 163 15.612 -1.399 23.751 1.00 44.73 C -ANISOU 1445 CB SER B 163 8193 5367 3437 -805 -664 -98 C -ATOM 1446 OG SER B 163 15.792 -2.592 23.002 1.00 45.51 O -ANISOU 1446 OG SER B 163 8007 5587 3697 -766 -689 -47 O -ATOM 1447 N ALA B 164 16.632 -3.830 25.590 1.00 42.15 N -ANISOU 1447 N ALA B 164 7565 5271 3179 -1131 -656 110 N -ATOM 1448 CA ALA B 164 17.699 -4.802 25.750 1.00 41.66 C -ANISOU 1448 CA ALA B 164 7348 5306 3175 -1277 -737 271 C -ATOM 1449 C ALA B 164 18.463 -4.908 24.429 1.00 41.15 C -ANISOU 1449 C ALA B 164 7158 5282 3193 -1218 -813 328 C -ATOM 1450 O ALA B 164 17.908 -4.654 23.348 1.00 41.11 O -ANISOU 1450 O ALA B 164 7124 5251 3245 -1047 -792 232 O -ATOM 1451 CB ALA B 164 17.109 -6.180 26.080 1.00 41.86 C -ANISOU 1451 CB ALA B 164 7162 5399 3345 -1233 -693 264 C -ATOM 1452 N ILE B 165 19.725 -5.328 24.508 1.00 40.31 N -ANISOU 1452 N ILE B 165 6965 5254 3095 -1361 -900 487 N -ATOM 1453 CA ILE B 165 20.479 -5.661 23.311 1.00 39.90 C -ANISOU 1453 CA ILE B 165 6746 5274 3138 -1304 -945 538 C -ATOM 1454 C ILE B 165 20.155 -7.167 23.149 1.00 39.15 C -ANISOU 1454 C ILE B 165 6406 5225 3245 -1188 -913 526 C -ATOM 1455 O ILE B 165 20.784 -8.005 23.794 1.00 39.46 O -ANISOU 1455 O ILE B 165 6336 5314 3345 -1278 -956 644 O -ATOM 1456 CB ILE B 165 21.982 -5.408 23.476 1.00 39.91 C -ANISOU 1456 CB ILE B 165 6744 5357 3063 -1501 -1045 719 C -ATOM 1457 CG1 ILE B 165 22.248 -3.914 23.771 1.00 40.89 C -ANISOU 1457 CG1 ILE B 165 7157 5416 2962 -1655 -1091 737 C -ATOM 1458 CG2 ILE B 165 22.718 -5.893 22.217 1.00 40.05 C -ANISOU 1458 CG2 ILE B 165 6549 5475 3193 -1419 -1060 757 C -ATOM 1459 CD1 ILE B 165 23.701 -3.543 23.971 1.00 42.30 C -ANISOU 1459 CD1 ILE B 165 7349 5689 3036 -1888 -1203 930 C -ATOM 1460 N THR B 166 19.086 -7.491 22.411 1.00 37.90 N -ANISOU 1460 N THR B 166 6185 5036 3179 -1003 -848 388 N -ATOM 1461 CA THR B 166 18.639 -8.892 22.273 1.00 37.48 C -ANISOU 1461 CA THR B 166 5940 5004 3297 -908 -823 364 C -ATOM 1462 C THR B 166 19.356 -9.626 21.172 1.00 37.65 C -ANISOU 1462 C THR B 166 5794 5073 3439 -830 -844 392 C -ATOM 1463 O THR B 166 19.176 -9.289 20.016 1.00 37.76 O -ANISOU 1463 O THR B 166 5807 5087 3454 -730 -824 313 O -ATOM 1464 CB THR B 166 17.142 -8.956 22.026 1.00 37.95 C -ANISOU 1464 CB THR B 166 6002 5022 3395 -769 -750 216 C -ATOM 1465 CG2 THR B 166 16.636 -10.401 21.907 1.00 37.63 C -ANISOU 1465 CG2 THR B 166 5789 4998 3510 -704 -737 199 C -ATOM 1466 OG1 THR B 166 16.453 -8.266 23.077 1.00 39.09 O -ANISOU 1466 OG1 THR B 166 6294 5132 3428 -822 -704 174 O -ATOM 1467 N GLN B 167 20.138 -10.644 21.526 1.00 38.11 N -ANISOU 1467 N GLN B 167 5714 5168 3599 -870 -883 499 N -ATOM 1468 CA GLN B 167 20.885 -11.476 20.584 1.00 38.81 C -ANISOU 1468 CA GLN B 167 5631 5298 3819 -777 -886 521 C -ATOM 1469 C GLN B 167 20.410 -12.952 20.642 1.00 40.86 C -ANISOU 1469 C GLN B 167 5772 5507 4245 -687 -878 494 C -ATOM 1470 O GLN B 167 20.049 -13.439 21.711 1.00 39.82 O -ANISOU 1470 O GLN B 167 5655 5344 4132 -760 -908 541 O -ATOM 1471 CB GLN B 167 22.397 -11.379 20.893 1.00 37.97 C -ANISOU 1471 CB GLN B 167 5449 5275 3701 -887 -948 689 C -ATOM 1472 CG GLN B 167 23.328 -12.073 19.895 1.00 38.19 C -ANISOU 1472 CG GLN B 167 5289 5370 3852 -781 -930 710 C -ATOM 1473 CD GLN B 167 23.176 -11.589 18.448 1.00 38.85 C -ANISOU 1473 CD GLN B 167 5390 5480 3890 -686 -862 586 C -ATOM 1474 NE2 GLN B 167 24.240 -11.050 17.885 1.00 35.84 N -ANISOU 1474 NE2 GLN B 167 4955 5211 3451 -735 -862 649 N -ATOM 1475 OE1 GLN B 167 22.124 -11.741 17.811 1.00 38.95 O -ANISOU 1475 OE1 GLN B 167 5453 5427 3919 -582 -815 443 O -ATOM 1476 N GLY B 168 20.424 -13.637 19.502 1.00 43.11 N -ANISOU 1476 N GLY B 168 5963 5784 4633 -547 -843 418 N -ATOM 1477 CA GLY B 168 20.096 -15.055 19.441 1.00 46.84 C -ANISOU 1477 CA GLY B 168 6348 6190 5259 -464 -845 393 C -ATOM 1478 C GLY B 168 21.340 -15.924 19.536 1.00 51.05 C -ANISOU 1478 C GLY B 168 6742 6732 5922 -435 -883 505 C -ATOM 1479 O GLY B 168 22.452 -15.414 19.690 1.00 51.65 O -ANISOU 1479 O GLY B 168 6766 6891 5966 -490 -906 612 O -ATOM 1480 N LYS B 169 21.174 -17.249 19.434 1.00 53.86 N -ANISOU 1480 N LYS B 169 7036 7000 6427 -346 -895 486 N -ATOM 1481 CA LYS B 169 22.317 -18.162 19.492 1.00 57.03 C -ANISOU 1481 CA LYS B 169 7300 7387 6981 -277 -930 585 C -ATOM 1482 C LYS B 169 22.569 -18.780 18.117 1.00 60.15 C -ANISOU 1482 C LYS B 169 7631 7756 7466 -94 -847 464 C -ATOM 1483 O LYS B 169 21.621 -19.179 17.437 1.00 60.56 O -ANISOU 1483 O LYS B 169 7759 7733 7520 -33 -806 323 O -ATOM 1484 CB LYS B 169 22.103 -19.259 20.562 1.00 59.28 C -ANISOU 1484 CB LYS B 169 7581 7566 7376 -321 -1028 678 C -ATOM 1485 CG LYS B 169 23.332 -20.131 20.794 1.00 64.26 C -ANISOU 1485 CG LYS B 169 8067 8170 8178 -249 -1092 812 C -ATOM 1486 CD LYS B 169 23.089 -21.241 21.827 1.00 69.20 C -ANISOU 1486 CD LYS B 169 8713 8668 8912 -301 -1213 915 C -ATOM 1487 CE LYS B 169 24.144 -22.325 21.757 1.00 72.48 C -ANISOU 1487 CE LYS B 169 8990 9007 9541 -157 -1272 1008 C +ATOM 1401 N ASN B 158 10.746 8.087 34.190 1.00 70.97 N +ANISOU 1401 N ASN B 158 14790 7178 4999 -689 651 -1577 N +ATOM 1402 CA ASN B 158 10.613 9.267 33.341 1.00 70.59 C +ANISOU 1402 CA ASN B 158 14965 6865 4990 -451 567 -1644 C +ATOM 1403 C ASN B 158 9.956 9.008 31.986 1.00 69.33 C +ANISOU 1403 C ASN B 158 14435 6766 5140 -112 506 -1627 C +ATOM 1404 O ASN B 158 10.166 9.797 31.058 1.00 69.84 O +ANISOU 1404 O ASN B 158 14643 6647 5247 2 350 -1598 O +ATOM 1405 CB ASN B 158 11.966 9.991 33.143 1.00 72.37 C +ANISOU 1405 CB ASN B 158 15556 6920 5020 -749 323 -1487 C +ATOM 1406 CG ASN B 158 13.196 9.225 33.575 1.00 75.55 C +ANISOU 1406 CG ASN B 158 15911 7498 5297 -1190 188 -1264 C +ATOM 1407 ND2 ASN B 158 14.077 8.913 32.635 1.00 75.71 N +ANISOU 1407 ND2 ASN B 158 15766 7600 5400 -1309 -38 -1052 N +ATOM 1408 OD1 ASN B 158 13.359 8.903 34.758 1.00 77.47 O +ANISOU 1408 OD1 ASN B 158 16257 7810 5366 -1425 287 -1276 O +ATOM 1409 N GLY B 159 9.183 7.925 31.875 1.00 67.19 N +ANISOU 1409 N GLY B 159 13714 6747 5066 18 615 -1637 N +ATOM 1410 CA GLY B 159 8.469 7.562 30.653 1.00 65.52 C +ANISOU 1410 CA GLY B 159 13131 6622 5143 315 565 -1620 C +ATOM 1411 C GLY B 159 9.345 7.163 29.480 1.00 63.81 C +ANISOU 1411 C GLY B 159 12767 6458 5020 198 309 -1410 C +ATOM 1412 O GLY B 159 8.837 6.748 28.425 1.00 63.43 O +ANISOU 1412 O GLY B 159 12411 6496 5195 398 252 -1377 O +ATOM 1413 N SER B 160 10.682 7.291 29.649 1.00 61.88 N +ANISOU 1413 N SER B 160 12743 6171 4597 -140 155 -1263 N +ATOM 1414 CA ASER B 160 11.651 6.927 28.622 0.50 61.09 C +ANISOU 1414 CA ASER B 160 12516 6138 4555 -284 -70 -1063 C +ATOM 1415 CA BSER B 160 11.613 6.925 28.590 0.50 61.29 C +ANISOU 1415 CA BSER B 160 12533 6165 4588 -272 -69 -1066 C +ATOM 1416 C SER B 160 11.700 5.399 28.446 1.00 60.33 C +ANISOU 1416 C SER B 160 11979 6328 4616 -354 -67 -956 C +ATOM 1417 O SER B 160 11.184 4.650 29.284 1.00 60.00 O +ANISOU 1417 O SER B 160 11785 6424 4589 -373 85 -1009 O +ATOM 1418 CB ASER B 160 13.028 7.480 28.975 0.50 62.06 C +ANISOU 1418 CB ASER B 160 12977 6164 4437 -632 -218 -934 C +ATOM 1419 CB BSER B 160 12.983 7.560 28.815 0.50 62.86 C +ANISOU 1419 CB BSER B 160 13079 6249 4554 -600 -230 -938 C +ATOM 1420 OG ASER B 160 13.984 7.168 27.975 0.50 63.96 O +ANISOU 1420 OG ASER B 160 13082 6491 4729 -770 -420 -743 O +ATOM 1421 OG BSER B 160 13.610 7.065 29.985 0.50 65.87 O +ANISOU 1421 OG BSER B 160 13515 6734 4777 -907 -189 -873 O +ATOM 1422 N TYR B 161 12.308 4.939 27.353 1.00 58.45 N +ANISOU 1422 N TYR B 161 11550 6173 4487 -395 -230 -812 N +ATOM 1423 CA TYR B 161 12.406 3.536 27.017 1.00 56.66 C +ANISOU 1423 CA TYR B 161 10933 6179 4415 -439 -245 -714 C +ATOM 1424 C TYR B 161 13.836 3.007 27.043 1.00 54.08 C +ANISOU 1424 C TYR B 161 10584 5948 4018 -747 -383 -519 C +ATOM 1425 O TYR B 161 14.724 3.611 26.450 1.00 54.08 O +ANISOU 1425 O TYR B 161 10728 5878 3943 -854 -529 -425 O +ATOM 1426 CB TYR B 161 11.821 3.385 25.617 1.00 56.63 C +ANISOU 1426 CB TYR B 161 10701 6198 4617 -195 -305 -724 C +ATOM 1427 CG TYR B 161 11.736 1.958 25.168 1.00 57.71 C +ANISOU 1427 CG TYR B 161 10452 6549 4925 -201 -310 -652 C +ATOM 1428 CD1 TYR B 161 10.856 1.073 25.773 1.00 58.31 C +ANISOU 1428 CD1 TYR B 161 10308 6757 5088 -137 -169 -716 C +ATOM 1429 CD2 TYR B 161 12.524 1.490 24.127 1.00 58.78 C +ANISOU 1429 CD2 TYR B 161 10455 6753 5126 -276 -452 -525 C +ATOM 1430 CE1 TYR B 161 10.790 -0.249 25.381 1.00 59.45 C +ANISOU 1430 CE1 TYR B 161 10135 7076 5379 -159 -187 -647 C +ATOM 1431 CE2 TYR B 161 12.444 0.175 23.706 1.00 59.89 C +ANISOU 1431 CE2 TYR B 161 10272 7064 5419 -272 -453 -472 C +ATOM 1432 CZ TYR B 161 11.589 -0.695 24.350 1.00 60.79 C +ANISOU 1432 CZ TYR B 161 10196 7285 5615 -219 -330 -531 C +ATOM 1433 OH TYR B 161 11.493 -1.989 23.930 1.00 62.69 O +ANISOU 1433 OH TYR B 161 10150 7670 5998 -222 -343 -479 O +ATOM 1434 N VAL B 162 14.064 1.875 27.720 1.00 51.39 N +ANISOU 1434 N VAL B 162 10053 5772 3703 -895 -344 -449 N +ATOM 1435 CA VAL B 162 15.384 1.256 27.743 1.00 49.64 C +ANISOU 1435 CA VAL B 162 9755 5655 3451 -1156 -475 -255 C +ATOM 1436 C VAL B 162 15.247 -0.138 27.147 1.00 47.23 C +ANISOU 1436 C VAL B 162 9062 5522 3362 -1080 -483 -200 C +ATOM 1437 O VAL B 162 14.600 -1.003 27.732 1.00 46.50 O +ANISOU 1437 O VAL B 162 8808 5519 3338 -1055 -386 -238 O +ATOM 1438 CB VAL B 162 16.044 1.233 29.145 1.00 50.65 C +ANISOU 1438 CB VAL B 162 10063 5794 3387 -1452 -471 -182 C +ATOM 1439 CG1 VAL B 162 17.501 0.790 29.047 1.00 50.99 C +ANISOU 1439 CG1 VAL B 162 10030 5937 3407 -1708 -637 42 C +ATOM 1440 CG2 VAL B 162 15.946 2.593 29.829 1.00 51.65 C +ANISOU 1440 CG2 VAL B 162 10609 5729 3286 -1510 -432 -276 C +ATOM 1441 N SER B 163 15.799 -0.337 25.947 1.00 45.70 N +ANISOU 1441 N SER B 163 8731 5369 3266 -1044 -593 -119 N +ATOM 1442 CA SER B 163 15.692 -1.620 25.260 1.00 44.36 C +ANISOU 1442 CA SER B 163 8225 5335 3295 -962 -601 -81 C +ATOM 1443 C SER B 163 16.863 -2.521 25.570 1.00 43.06 C +ANISOU 1443 C SER B 163 7933 5283 3143 -1167 -680 88 C +ATOM 1444 O SER B 163 17.973 -2.044 25.715 1.00 42.77 O +ANISOU 1444 O SER B 163 8021 5241 2990 -1351 -774 205 O +ATOM 1445 CB SER B 163 15.612 -1.399 23.751 1.00 44.73 C +ANISOU 1445 CB SER B 163 8193 5367 3437 -805 -664 -98 C +ATOM 1446 OG SER B 163 15.792 -2.592 23.002 1.00 45.51 O +ANISOU 1446 OG SER B 163 8007 5587 3697 -766 -689 -47 O +ATOM 1447 N ALA B 164 16.632 -3.830 25.590 1.00 42.15 N +ANISOU 1447 N ALA B 164 7565 5271 3179 -1131 -656 110 N +ATOM 1448 CA ALA B 164 17.699 -4.802 25.750 1.00 41.66 C +ANISOU 1448 CA ALA B 164 7348 5306 3175 -1277 -737 271 C +ATOM 1449 C ALA B 164 18.463 -4.908 24.429 1.00 41.15 C +ANISOU 1449 C ALA B 164 7158 5282 3193 -1218 -813 328 C +ATOM 1450 O ALA B 164 17.908 -4.654 23.348 1.00 41.11 O +ANISOU 1450 O ALA B 164 7124 5251 3245 -1047 -792 232 O +ATOM 1451 CB ALA B 164 17.109 -6.180 26.080 1.00 41.86 C +ANISOU 1451 CB ALA B 164 7162 5399 3345 -1233 -693 264 C +ATOM 1452 N ILE B 165 19.725 -5.328 24.508 1.00 40.31 N +ANISOU 1452 N ILE B 165 6965 5254 3095 -1361 -900 487 N +ATOM 1453 CA ILE B 165 20.479 -5.661 23.311 1.00 39.90 C +ANISOU 1453 CA ILE B 165 6746 5274 3138 -1304 -945 538 C +ATOM 1454 C ILE B 165 20.155 -7.167 23.149 1.00 39.15 C +ANISOU 1454 C ILE B 165 6406 5225 3245 -1188 -913 526 C +ATOM 1455 O ILE B 165 20.784 -8.005 23.794 1.00 39.46 O +ANISOU 1455 O ILE B 165 6336 5314 3345 -1278 -956 644 O +ATOM 1456 CB ILE B 165 21.982 -5.408 23.476 1.00 39.91 C +ANISOU 1456 CB ILE B 165 6744 5357 3063 -1501 -1045 719 C +ATOM 1457 CG1 ILE B 165 22.248 -3.914 23.771 1.00 40.89 C +ANISOU 1457 CG1 ILE B 165 7157 5416 2962 -1655 -1091 737 C +ATOM 1458 CG2 ILE B 165 22.718 -5.893 22.217 1.00 40.05 C +ANISOU 1458 CG2 ILE B 165 6549 5475 3193 -1419 -1060 757 C +ATOM 1459 CD1 ILE B 165 23.701 -3.543 23.971 1.00 42.30 C +ANISOU 1459 CD1 ILE B 165 7349 5689 3036 -1888 -1203 930 C +ATOM 1460 N THR B 166 19.086 -7.491 22.411 1.00 37.90 N +ANISOU 1460 N THR B 166 6185 5036 3179 -1003 -848 388 N +ATOM 1461 CA THR B 166 18.639 -8.892 22.273 1.00 37.48 C +ANISOU 1461 CA THR B 166 5940 5004 3297 -908 -823 364 C +ATOM 1462 C THR B 166 19.356 -9.626 21.172 1.00 37.65 C +ANISOU 1462 C THR B 166 5794 5073 3439 -830 -844 392 C +ATOM 1463 O THR B 166 19.176 -9.289 20.016 1.00 37.76 O +ANISOU 1463 O THR B 166 5807 5087 3454 -730 -824 313 O +ATOM 1464 CB THR B 166 17.142 -8.956 22.026 1.00 37.95 C +ANISOU 1464 CB THR B 166 6002 5022 3395 -769 -750 216 C +ATOM 1465 CG2 THR B 166 16.636 -10.401 21.907 1.00 37.63 C +ANISOU 1465 CG2 THR B 166 5789 4998 3510 -704 -737 199 C +ATOM 1466 OG1 THR B 166 16.453 -8.266 23.077 1.00 39.09 O +ANISOU 1466 OG1 THR B 166 6294 5132 3428 -822 -704 174 O +ATOM 1467 N GLN B 167 20.138 -10.644 21.526 1.00 38.11 N +ANISOU 1467 N GLN B 167 5714 5168 3599 -870 -883 499 N +ATOM 1468 CA GLN B 167 20.885 -11.476 20.584 1.00 38.81 C +ANISOU 1468 CA GLN B 167 5631 5298 3819 -777 -886 521 C +ATOM 1469 C GLN B 167 20.410 -12.952 20.642 1.00 40.86 C +ANISOU 1469 C GLN B 167 5772 5507 4245 -687 -878 494 C +ATOM 1470 O GLN B 167 20.049 -13.439 21.711 1.00 39.82 O +ANISOU 1470 O GLN B 167 5655 5344 4132 -760 -908 541 O +ATOM 1471 CB GLN B 167 22.397 -11.379 20.893 1.00 37.97 C +ANISOU 1471 CB GLN B 167 5449 5275 3701 -887 -948 689 C +ATOM 1472 CG GLN B 167 23.328 -12.073 19.895 1.00 38.19 C +ANISOU 1472 CG GLN B 167 5289 5370 3852 -781 -930 710 C +ATOM 1473 CD GLN B 167 23.176 -11.589 18.448 1.00 38.85 C +ANISOU 1473 CD GLN B 167 5390 5480 3890 -686 -862 586 C +ATOM 1474 NE2 GLN B 167 24.240 -11.050 17.885 1.00 35.84 N +ANISOU 1474 NE2 GLN B 167 4955 5211 3451 -735 -862 649 N +ATOM 1475 OE1 GLN B 167 22.124 -11.741 17.811 1.00 38.95 O +ANISOU 1475 OE1 GLN B 167 5453 5427 3919 -582 -815 443 O +ATOM 1476 N GLY B 168 20.424 -13.637 19.502 1.00 43.11 N +ANISOU 1476 N GLY B 168 5963 5784 4633 -547 -843 418 N +ATOM 1477 CA GLY B 168 20.096 -15.055 19.441 1.00 46.84 C +ANISOU 1477 CA GLY B 168 6348 6190 5259 -464 -845 393 C +ATOM 1478 C GLY B 168 21.340 -15.924 19.536 1.00 51.05 C +ANISOU 1478 C GLY B 168 6742 6732 5922 -435 -883 505 C +ATOM 1479 O GLY B 168 22.452 -15.414 19.690 1.00 51.65 O +ANISOU 1479 O GLY B 168 6766 6891 5966 -490 -906 612 O +ATOM 1480 N LYS B 169 21.174 -17.249 19.434 1.00 53.86 N +ANISOU 1480 N LYS B 169 7036 7000 6427 -346 -895 486 N +ATOM 1481 CA LYS B 169 22.317 -18.162 19.492 1.00 57.03 C +ANISOU 1481 CA LYS B 169 7300 7387 6981 -277 -930 585 C +ATOM 1482 C LYS B 169 22.569 -18.780 18.117 1.00 60.15 C +ANISOU 1482 C LYS B 169 7631 7756 7466 -94 -847 464 C +ATOM 1483 O LYS B 169 21.621 -19.179 17.437 1.00 60.56 O +ANISOU 1483 O LYS B 169 7759 7733 7520 -33 -806 323 O +ATOM 1484 CB LYS B 169 22.103 -19.259 20.562 1.00 59.28 C +ANISOU 1484 CB LYS B 169 7581 7566 7376 -321 -1028 678 C +ATOM 1485 CG LYS B 169 23.332 -20.131 20.794 1.00 64.26 C +ANISOU 1485 CG LYS B 169 8067 8170 8178 -249 -1092 812 C +ATOM 1486 CD LYS B 169 23.089 -21.241 21.827 1.00 69.20 C +ANISOU 1486 CD LYS B 169 8713 8668 8912 -301 -1213 915 C +ATOM 1487 CE LYS B 169 24.144 -22.325 21.757 1.00 72.48 C +ANISOU 1487 CE LYS B 169 8990 9007 9541 -157 -1272 1008 C ATOM 1488 NZ LYS B 169 23.699 -23.584 22.422 1.00 74.53 N1+ ANISOU 1488 NZ LYS B 169 9308 9093 9917 -174 -1387 1064 N1+ -ATOM 1489 N ARG B 170 23.837 -18.833 17.692 1.00 62.05 N -ANISOU 1489 N ARG B 170 7736 8071 7771 -16 -816 516 N -ATOM 1490 CA ARG B 170 24.186 -19.460 16.421 1.00 64.39 C -ANISOU 1490 CA ARG B 170 7969 8348 8147 162 -715 394 C -ATOM 1491 C ARG B 170 24.578 -20.915 16.719 1.00 66.87 C -ANISOU 1491 C ARG B 170 8204 8529 8673 293 -755 434 C -ATOM 1492 O ARG B 170 25.614 -21.148 17.343 1.00 67.39 O -ANISOU 1492 O ARG B 170 8129 8632 8845 310 -809 587 O -ATOM 1493 CB ARG B 170 25.347 -18.716 15.739 1.00 65.52 C -ANISOU 1493 CB ARG B 170 7991 8664 8240 182 -639 418 C -ATOM 1494 CG ARG B 170 25.383 -18.953 14.242 1.00 67.76 C -ANISOU 1494 CG ARG B 170 8274 8959 8511 315 -503 243 C -ATOM 1495 CD ARG B 170 26.717 -18.642 13.598 1.00 70.57 C -ANISOU 1495 CD ARG B 170 8459 9485 8868 368 -412 274 C -ATOM 1496 NE ARG B 170 26.750 -19.174 12.236 1.00 73.14 N -ANISOU 1496 NE ARG B 170 8788 9795 9205 515 -268 92 N -ATOM 1497 CZ ARG B 170 26.805 -18.432 11.135 1.00 75.11 C -ANISOU 1497 CZ ARG B 170 9076 10163 9300 474 -171 -6 C +ATOM 1489 N ARG B 170 23.837 -18.833 17.692 1.00 62.05 N +ANISOU 1489 N ARG B 170 7736 8071 7771 -16 -816 516 N +ATOM 1490 CA ARG B 170 24.186 -19.460 16.421 1.00 64.39 C +ANISOU 1490 CA ARG B 170 7969 8348 8147 162 -715 394 C +ATOM 1491 C ARG B 170 24.578 -20.915 16.719 1.00 66.87 C +ANISOU 1491 C ARG B 170 8204 8529 8673 293 -755 434 C +ATOM 1492 O ARG B 170 25.614 -21.148 17.343 1.00 67.39 O +ANISOU 1492 O ARG B 170 8129 8632 8845 310 -809 587 O +ATOM 1493 CB ARG B 170 25.347 -18.716 15.739 1.00 65.52 C +ANISOU 1493 CB ARG B 170 7991 8664 8240 182 -639 418 C +ATOM 1494 CG ARG B 170 25.383 -18.953 14.242 1.00 67.76 C +ANISOU 1494 CG ARG B 170 8274 8959 8511 315 -503 243 C +ATOM 1495 CD ARG B 170 26.717 -18.642 13.598 1.00 70.57 C +ANISOU 1495 CD ARG B 170 8459 9485 8868 368 -412 274 C +ATOM 1496 NE ARG B 170 26.750 -19.174 12.236 1.00 73.14 N +ANISOU 1496 NE ARG B 170 8788 9795 9205 515 -268 92 N +ATOM 1497 CZ ARG B 170 26.805 -18.432 11.135 1.00 75.11 C +ANISOU 1497 CZ ARG B 170 9076 10163 9300 474 -171 -6 C ATOM 1498 NH1 ARG B 170 26.882 -17.109 11.221 1.00 74.03 N1+ ANISOU 1498 NH1 ARG B 170 8973 10162 8992 301 -211 66 N1+ -ATOM 1499 NH2 ARG B 170 26.797 -19.006 9.940 1.00 75.52 N -ANISOU 1499 NH2 ARG B 170 9151 10189 9354 593 -40 -177 N -ATOM 1500 N GLU B 171 23.744 -21.886 16.326 1.00 68.26 N -ANISOU 1500 N GLU B 171 8480 8545 8911 373 -744 312 N -ATOM 1501 CA GLU B 171 24.039 -23.300 16.587 1.00 70.38 C -ANISOU 1501 CA GLU B 171 8716 8647 9378 498 -795 342 C -ATOM 1502 C GLU B 171 25.114 -23.836 15.631 1.00 71.25 C -ANISOU 1502 C GLU B 171 8702 8761 9610 718 -684 277 C -ATOM 1503 O GLU B 171 25.299 -25.051 15.517 1.00 71.72 O -ANISOU 1503 O GLU B 171 8764 8652 9834 873 -694 248 O -ATOM 1504 CB GLU B 171 22.763 -24.166 16.500 1.00 74.15 C -ANISOU 1504 CB GLU B 171 9366 8943 9863 483 -833 238 C -ATOM 1505 CG GLU B 171 21.553 -23.592 17.228 1.00 81.75 C -ANISOU 1505 CG GLU B 171 10439 9934 10687 281 -900 263 C -ATOM 1506 CD GLU B 171 21.691 -23.379 18.727 1.00 91.27 C -ANISOU 1506 CD GLU B 171 11615 11171 11892 129 -1020 450 C -ATOM 1507 OE1 GLU B 171 21.184 -22.346 19.224 1.00 93.01 O -ANISOU 1507 OE1 GLU B 171 11876 11500 11964 -20 -1021 474 O +ATOM 1499 NH2 ARG B 170 26.797 -19.006 9.940 1.00 75.52 N +ANISOU 1499 NH2 ARG B 170 9151 10189 9354 593 -40 -177 N +ATOM 1500 N GLU B 171 23.744 -21.886 16.326 1.00 68.26 N +ANISOU 1500 N GLU B 171 8480 8545 8911 373 -744 312 N +ATOM 1501 CA GLU B 171 24.039 -23.300 16.587 1.00 70.38 C +ANISOU 1501 CA GLU B 171 8716 8647 9378 498 -795 342 C +ATOM 1502 C GLU B 171 25.114 -23.836 15.631 1.00 71.25 C +ANISOU 1502 C GLU B 171 8702 8761 9610 718 -684 277 C +ATOM 1503 O GLU B 171 25.299 -25.051 15.517 1.00 71.72 O +ANISOU 1503 O GLU B 171 8764 8652 9834 873 -694 248 O +ATOM 1504 CB GLU B 171 22.763 -24.166 16.500 1.00 74.15 C +ANISOU 1504 CB GLU B 171 9366 8943 9863 483 -833 238 C +ATOM 1505 CG GLU B 171 21.553 -23.592 17.228 1.00 81.75 C +ANISOU 1505 CG GLU B 171 10439 9934 10687 281 -900 263 C +ATOM 1506 CD GLU B 171 21.691 -23.379 18.727 1.00 91.27 C +ANISOU 1506 CD GLU B 171 11615 11171 11892 129 -1020 450 C +ATOM 1507 OE1 GLU B 171 21.184 -22.346 19.224 1.00 93.01 O +ANISOU 1507 OE1 GLU B 171 11876 11500 11964 -20 -1021 474 O ATOM 1508 OE2 GLU B 171 22.295 -24.242 19.406 1.00 94.61 O1- ANISOU 1508 OE2 GLU B 171 11987 11500 12460 158 -1114 574 O1- -TER -HETATM 1509 N LIG B 301 7.662 -8.246 24.424 1.00 53.56 N -ANISOU 1509 N LIG B 301 7759 7181 5409 -200 -127 -485 N -HETATM 1510 C LIG B 301 7.665 -7.935 23.001 1.00 53.75 C -ANISOU 1510 C LIG B 301 7753 7151 5517 -54 -215 -494 C -HETATM 1511 O LIG B 301 6.489 -1.546 22.982 1.00 57.55 O -ANISOU 1511 O LIG B 301 9015 7109 5743 613 -70 -856 O -HETATM 1512 CL LIG B 301 11.459 0.100 19.498 1.00 56.78 CL -ANISOU 1512 CL LIG B 301 9523 6683 5368 142 -699 -466 CL -HETATM 1513 C1 LIG B 301 6.994 -6.608 22.693 1.00 54.32 C -ANISOU 1513 C1 LIG B 301 7901 7166 5572 137 -172 -588 C -HETATM 1514 N1 LIG B 301 7.916 -3.050 22.045 1.00 56.49 N -ANISOU 1514 N1 LIG B 301 8745 7067 5651 352 -248 -672 N -HETATM 1515 O1 LIG B 301 7.331 2.640 24.447 1.00 68.50 O -ANISOU 1515 O1 LIG B 301 11438 7887 6703 730 -3 -1063 O -HETATM 1516 C2 LIG B 301 5.649 -6.568 22.357 1.00 54.36 C -ANISOU 1516 C2 LIG B 301 7743 7246 5665 297 -125 -655 C -HETATM 1517 N2 LIG B 301 8.964 2.936 22.853 1.00 64.55 N -ANISOU 1517 N2 LIG B 301 11078 7287 6160 541 -315 -865 N -HETATM 1518 O2 LIG B 301 8.370 4.632 24.129 1.00 70.10 O -ANISOU 1518 O2 LIG B 301 12209 7724 6702 694 -165 -1055 O -HETATM 1519 C3 LIG B 301 5.063 -5.393 21.917 1.00 54.44 C -ANISOU 1519 C3 LIG B 301 7807 7187 5691 501 -114 -726 C -HETATM 1520 C4 LIG B 301 5.809 -4.234 21.815 1.00 54.74 C -ANISOU 1520 C4 LIG B 301 8091 7065 5643 532 -152 -738 C -HETATM 1521 C5 LIG B 301 7.151 -4.243 22.178 1.00 55.41 C -ANISOU 1521 C5 LIG B 301 8350 7086 5619 348 -195 -672 C -HETATM 1522 C6 LIG B 301 7.548 -1.794 22.410 1.00 57.49 C -ANISOU 1522 C6 LIG B 301 9059 7075 5710 473 -195 -757 C -HETATM 1523 C7 LIG B 301 8.495 -0.692 22.049 1.00 58.45 C -ANISOU 1523 C7 LIG B 301 9460 7029 5720 432 -298 -725 C -HETATM 1524 C8 LIG B 301 9.526 -0.848 21.128 1.00 58.11 C -ANISOU 1524 C8 LIG B 301 9438 6974 5666 318 -441 -621 C -HETATM 1525 C9 LIG B 301 10.289 0.251 20.780 1.00 58.08 C -ANISOU 1525 C9 LIG B 301 9692 6827 5548 274 -538 -590 C -HETATM 1526 C10 LIG B 301 10.096 1.488 21.357 1.00 59.56 C -ANISOU 1526 C10 LIG B 301 10146 6853 5630 336 -506 -661 C -HETATM 1527 C11 LIG B 301 9.078 1.642 22.290 1.00 61.28 C -ANISOU 1527 C11 LIG B 301 10357 7063 5865 472 -352 -781 C -HETATM 1528 C12 LIG B 301 8.152 3.324 23.872 1.00 67.86 C -ANISOU 1528 C12 LIG B 301 11568 7665 6549 662 -148 -999 C -HETATM 1529 C13 LIG B 301 7.510 5.238 25.136 1.00 71.80 C -ANISOU 1529 C13 LIG B 301 12552 7856 6874 856 20 -1222 C -HETATM 1530 C14 LIG B 301 6.422 5.986 24.421 1.00 73.31 C -ANISOU 1530 C14 LIG B 301 12708 7932 7213 1208 15 -1312 C -HETATM 1531 C15 LIG B 301 6.597 7.314 24.057 1.00 73.95 C -ANISOU 1531 C15 LIG B 301 13125 7742 7232 1309 -88 -1340 C -HETATM 1532 C16 LIG B 301 5.617 7.987 23.346 1.00 74.40 C -ANISOU 1532 C16 LIG B 301 13144 7682 7444 1640 -122 -1402 C -HETATM 1533 C17 LIG B 301 4.455 7.343 22.989 1.00 74.55 C -ANISOU 1533 C17 LIG B 301 12769 7877 7679 1865 -50 -1431 C -HETATM 1534 C18 LIG B 301 4.267 6.026 23.347 1.00 74.34 C -ANISOU 1534 C18 LIG B 301 12411 8131 7703 1749 56 -1405 C -HETATM 1535 C19 LIG B 301 5.241 5.352 24.063 1.00 73.95 C -ANISOU 1535 C19 LIG B 301 12419 8178 7501 1427 88 -1350 C -HETATM 1536 C20 LIG B 301 8.275 0.556 22.627 1.00 59.83 C -ANISOU 1536 C20 LIG B 301 9886 7052 5796 519 -243 -813 C -HETATM 1537 C21 LIG B 301 7.733 -5.429 22.624 1.00 54.78 C -ANISOU 1537 C21 LIG B 301 8186 7090 5537 158 -202 -596 C +TER +HETATM 1509 N LIG B 301 7.662 -8.246 24.424 1.00 53.56 N +ANISOU 1509 N LIG B 301 7759 7181 5409 -200 -127 -485 N +HETATM 1510 C LIG B 301 7.665 -7.935 23.001 1.00 53.75 C +ANISOU 1510 C LIG B 301 7753 7151 5517 -54 -215 -494 C +HETATM 1511 O LIG B 301 6.489 -1.546 22.982 1.00 57.55 O +ANISOU 1511 O LIG B 301 9015 7109 5743 613 -70 -856 O +HETATM 1512 CL LIG B 301 11.459 0.100 19.498 1.00 56.78 CL +ANISOU 1512 CL LIG B 301 9523 6683 5368 142 -699 -466 CL +HETATM 1513 C1 LIG B 301 6.994 -6.608 22.693 1.00 54.32 C +ANISOU 1513 C1 LIG B 301 7901 7166 5572 137 -172 -588 C +HETATM 1514 N1 LIG B 301 7.916 -3.050 22.045 1.00 56.49 N +ANISOU 1514 N1 LIG B 301 8745 7067 5651 352 -248 -672 N +HETATM 1515 O1 LIG B 301 7.331 2.640 24.447 1.00 68.50 O +ANISOU 1515 O1 LIG B 301 11438 7887 6703 730 -3 -1063 O +HETATM 1516 C2 LIG B 301 5.649 -6.568 22.357 1.00 54.36 C +ANISOU 1516 C2 LIG B 301 7743 7246 5665 297 -125 -655 C +HETATM 1517 N2 LIG B 301 8.964 2.936 22.853 1.00 64.55 N +ANISOU 1517 N2 LIG B 301 11078 7287 6160 541 -315 -865 N +HETATM 1518 O2 LIG B 301 8.370 4.632 24.129 1.00 70.10 O +ANISOU 1518 O2 LIG B 301 12209 7724 6702 694 -165 -1055 O +HETATM 1519 C3 LIG B 301 5.063 -5.393 21.917 1.00 54.44 C +ANISOU 1519 C3 LIG B 301 7807 7187 5691 501 -114 -726 C +HETATM 1520 C4 LIG B 301 5.809 -4.234 21.815 1.00 54.74 C +ANISOU 1520 C4 LIG B 301 8091 7065 5643 532 -152 -738 C +HETATM 1521 C5 LIG B 301 7.151 -4.243 22.178 1.00 55.41 C +ANISOU 1521 C5 LIG B 301 8350 7086 5619 348 -195 -672 C +HETATM 1522 C6 LIG B 301 7.548 -1.794 22.410 1.00 57.49 C +ANISOU 1522 C6 LIG B 301 9059 7075 5710 473 -195 -757 C +HETATM 1523 C7 LIG B 301 8.495 -0.692 22.049 1.00 58.45 C +ANISOU 1523 C7 LIG B 301 9460 7029 5720 432 -298 -725 C +HETATM 1524 C8 LIG B 301 9.526 -0.848 21.128 1.00 58.11 C +ANISOU 1524 C8 LIG B 301 9438 6974 5666 318 -441 -621 C +HETATM 1525 C9 LIG B 301 10.289 0.251 20.780 1.00 58.08 C +ANISOU 1525 C9 LIG B 301 9692 6827 5548 274 -538 -590 C +HETATM 1526 C10 LIG B 301 10.096 1.488 21.357 1.00 59.56 C +ANISOU 1526 C10 LIG B 301 10146 6853 5630 336 -506 -661 C +HETATM 1527 C11 LIG B 301 9.078 1.642 22.290 1.00 61.28 C +ANISOU 1527 C11 LIG B 301 10357 7063 5865 472 -352 -781 C +HETATM 1528 C12 LIG B 301 8.152 3.324 23.872 1.00 67.86 C +ANISOU 1528 C12 LIG B 301 11568 7665 6549 662 -148 -999 C +HETATM 1529 C13 LIG B 301 7.510 5.238 25.136 1.00 71.80 C +ANISOU 1529 C13 LIG B 301 12552 7856 6874 856 20 -1222 C +HETATM 1530 C14 LIG B 301 6.422 5.986 24.421 1.00 73.31 C +ANISOU 1530 C14 LIG B 301 12708 7932 7213 1208 15 -1312 C +HETATM 1531 C15 LIG B 301 6.597 7.314 24.057 1.00 73.95 C +ANISOU 1531 C15 LIG B 301 13125 7742 7232 1309 -88 -1340 C +HETATM 1532 C16 LIG B 301 5.617 7.987 23.346 1.00 74.40 C +ANISOU 1532 C16 LIG B 301 13144 7682 7444 1640 -122 -1402 C +HETATM 1533 C17 LIG B 301 4.455 7.343 22.989 1.00 74.55 C +ANISOU 1533 C17 LIG B 301 12769 7877 7679 1865 -50 -1431 C +HETATM 1534 C18 LIG B 301 4.267 6.026 23.347 1.00 74.34 C +ANISOU 1534 C18 LIG B 301 12411 8131 7703 1749 56 -1405 C +HETATM 1535 C19 LIG B 301 5.241 5.352 24.063 1.00 73.95 C +ANISOU 1535 C19 LIG B 301 12419 8178 7501 1427 88 -1350 C +HETATM 1536 C20 LIG B 301 8.275 0.556 22.627 1.00 59.83 C +ANISOU 1536 C20 LIG B 301 9886 7052 5796 519 -243 -813 C +HETATM 1537 C21 LIG B 301 7.733 -5.429 22.624 1.00 54.78 C +ANISOU 1537 C21 LIG B 301 8186 7090 5537 158 -202 -596 C CONECT 1509 1510 CONECT 1510 1509 1513 CONECT 1511 1522 diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py index a9dec39b..b9187530 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py @@ -116,7 +116,12 @@ def select_best_colabfold( def save_alignment_pymol( - pdbs: list, labels: list, reference: str, session_save: str, align_chain=str, color_by_rmsd=False, + pdbs: list, + labels: list, + reference: str, + session_save: str, + align_chain=str, + color_by_rmsd=False, ) -> None: """Imports the provided PDBs into a Pymol session and saves @@ -135,9 +140,9 @@ def save_alignment_pymol( color_by_rmsd : bool, optional Option to color aligned targets by RMSD with respect to reference. """ + def hide_chain(p, chain, obj): - ''' Hide the other chain from visualization in obj - ''' + """Hide the other chain from visualization in obj""" dimer_chains = {"A", "B"} hide_chain = (dimer_chains - {chain}).pop() p.cmd.select("chainb", f"{obj} and chain {hide_chain.upper()}") @@ -153,7 +158,7 @@ def hide_chain(p, chain, obj): if align_chain == "both": align_sel = "" else: - align_sel = f" and chain {align_chain}" + align_sel = f" and chain {align_chain}" hide_chain(p, align_chain, "ref_protein") p.cmd.select("chaina", f"ref_protein{align_sel}") @@ -165,9 +170,9 @@ def hide_chain(p, chain, obj): pname = labels[i] p.cmd.load(pdb, object=pname) # PDBs should be aligned but in case they are not - p.cmd.select("chainp", pname+align_sel) + p.cmd.select("chainp", pname + align_sel) # It's better to align wrt a single chain than the whole protein (at least one binding site to compare) - p.cmd.align(f"{pname} and chain A", "ref_protein and chain A") + p.cmd.align(f"{pname} and chain A", "ref_protein and chain A") if color_by_rmsd: colorbyrmsd(p, "chainp", "chaina", minimum=0, maximum=2) p.cmd.color("red", "ref_protein") @@ -195,7 +200,15 @@ def hide_chain(p, chain, obj): p.cmd.save(session_save) return -def colorbyrmsd(p: pymol2.PyMOL, target_sel: str, ref_sel: str, quiet=True, minimum=None, maximum=None): + +def colorbyrmsd( + p: pymol2.PyMOL, + target_sel: str, + ref_sel: str, + quiet=True, + minimum=None, + maximum=None, +): """Color aligned proteins by RMSD with respect to the target. Based on script by original authors Shivender Shandilya and Jason Vertrees, rewrite by Thomas Holder. License: BSD-2-Clause. @@ -223,9 +236,11 @@ def colorbyrmsd(p: pymol2.PyMOL, target_sel: str, ref_sel: str, quiet=True, mini p.cmd.select(selboth, f"{target_sel} or {ref_sel}") idx2coords = dict() - p.cmd.iterate_state(-1, selboth, 'idx2coords[model,index] = (x,y,z)', space=locals()) + p.cmd.iterate_state( + -1, selboth, "idx2coords[model,index] = (x,y,z)", space=locals() + ) - if p.cmd.count_atoms('?' + aln, 1, 1) == 0: + if p.cmd.count_atoms("?" + aln, 1, 1) == 0: p.cmd.refresh() b_dict = dict() @@ -235,12 +250,12 @@ def colorbyrmsd(p: pymol2.PyMOL, target_sel: str, ref_sel: str, quiet=True, mini for idx in col: b_dict[idx] = b - p.cmd.alter(selboth, 'b = b_dict.get((model, index), -1)', space=locals()) + p.cmd.alter(selboth, "b = b_dict.get((model, index), -1)", space=locals()) p.cmd.orient(selboth) - p.cmd.show_as('cartoon', 'byobj ' + selboth) - p.cmd.color('gray', selboth) - p.cmd.spectrum('b', 'red_blue', selboth + ' and b > -0.5', minimum, maximum) + p.cmd.show_as("cartoon", "byobj " + selboth) + p.cmd.color("gray", selboth) + p.cmd.spectrum("b", "red_blue", selboth + " and b > -0.5", minimum, maximum) # Make colorbar if minimum is not None and maximum is not None: @@ -249,10 +264,11 @@ def colorbyrmsd(p: pymol2.PyMOL, target_sel: str, ref_sel: str, quiet=True, mini if not quiet: print("ColorByRMSD: Minimum Distance: %.2f" % (min(b_dict.values()))) print("ColorByRMSD: Maximum Distance: %.2f" % (max(b_dict.values()))) - print("ColorByRMSD: Average Distance: %.2f" % (sum(b_dict.values()) / len(b_dict))) + print( + "ColorByRMSD: Average Distance: %.2f" % (sum(b_dict.values()) / len(b_dict)) + ) p.cmd.delete(aln) p.cmd.delete(selboth) return - diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index 5f434a4a..ff174364 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -246,7 +246,7 @@ def struct_alignment( final_pdb = save_dir / f"{mol}_aligned.pdb" # Select best seed repetition align_chain = chain - if chain == 'both': + if chain == "both": align_chain = "A" min_rmsd, min_file = select_best_colabfold( results_dir, @@ -261,7 +261,9 @@ def struct_alignment( seq_labels.append(mol) session_save = save_dir / pymol_save - save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save, chain, color_by_rmsd) + save_alignment_pymol( + aligned_pdbs, seq_labels, ref_pdb, session_save, chain, color_by_rmsd + ) if __name__ == "__main__": From 327148db3a647dcb64ef88d9f485da5dd8ee45b8 Mon Sep 17 00:00:00 2001 From: Castellanos Morales Date: Wed, 18 Dec 2024 22:11:49 -0500 Subject: [PATCH 04/33] Fix pre-commit-ci --- .../asapdiscovery/spectrum/calculate_rmsd.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py index a9dec39b..0fd6a8cf 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py @@ -222,13 +222,13 @@ def colorbyrmsd(p: pymol2.PyMOL, target_sel: str, ref_sel: str, quiet=True, mini p.cmd.align(target_sel, ref_sel, cycles=0, transform=0, object=aln) p.cmd.select(selboth, f"{target_sel} or {ref_sel}") - idx2coords = dict() + idx2coords = {} p.cmd.iterate_state(-1, selboth, 'idx2coords[model,index] = (x,y,z)', space=locals()) if p.cmd.count_atoms('?' + aln, 1, 1) == 0: p.cmd.refresh() - b_dict = dict() + b_dict = {} for col in p.cmd.get_raw_alignment(aln): assert len(col) == 2 b = cpv.distance(idx2coords[col[0]], idx2coords[col[1]]) From 218e3405231dfda1679c29a60d117033e3e0535e Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Thu, 19 Dec 2024 10:21:09 -0500 Subject: [PATCH 05/33] Add the option to align struct directory and pdb file --- .../asapdiscovery/spectrum/cli.py | 50 +++++++++++++++---- 1 file changed, 40 insertions(+), 10 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index 5f434a4a..627c805b 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -181,9 +181,18 @@ def seq_alignment( @click.option( "--cfold-results", type=click.Path(resolve_path=True, exists=True, file_okay=False, dir_okay=True), - default="./", help="Path to folder where all ColabFold results are stored.", ) +@click.option( + "--pdb-align", + type=str, + help="Path to PDB to align. Not needed when --cfold-results is given.", +) +@click.option( + "--struct-dir", + type=click.Path(resolve_path=True, exists=True, file_okay=False, dir_okay=True), + help="Path to folder where structures to align are stored. Not needed when --cfold-results or --pdb-align is given.", +) @click.option( "--pymol-save", type=str, @@ -211,7 +220,9 @@ def seq_alignment( def struct_alignment( seq_file: str, pdb_file: str, - cfold_results: Optional[str] = "./", + cfold_results: Optional[str] = None, + struct_dir: Optional[str] = None, + pdb_align: Optional[str] = None, pymol_save: Optional[str] = "aligned_proteins.pse", color_by_rmsd: Optional[bool] = False, chain: Optional[str] = "A", @@ -222,21 +233,40 @@ def struct_alignment( Align PDB structures generated from ColabFold with respect to a reference pdb_file, as listed in the csv seq_file used for the folding. """ - if not Path(seq_file).exists(): - raise FileNotFoundError(f"Sequence file {seq_file} does not exist") - ref_pdb = Path(pdb_file) if not ref_pdb.exists(): raise FileNotFoundError(f"Ref PDB file {ref_pdb} does not exist") - results_dir = Path(cfold_results) - if not results_dir.exists(): - raise FileNotFoundError( - f"The folder with ColabFold results {results_dir} does not exist" - ) save_dir = Path(output_dir) save_dir.mkdir(parents=True, exist_ok=True) + session_save = save_dir / pymol_save + + if not (cfold_results or struct_dir or pdb_align): + raise ValueError("At least one of 'cfold_results', 'struct_dir', or 'pdb_align' must be provided.") + if cfold_results is None: + session_save = save_dir / pymol_save + if pdb_align is not None: # priority given to pdb_align + results_dir = Path(pdb_align) + aligned_pdbs = [str(results_dir)] + seq_labels = [results_dir.stem] + else: + results_dir = Path(struct_dir) + aligned_pdbs = [] + seq_labels = [] + for file_path in results_dir.glob("*.pdb"): + print(f"Reading structure {file_path.stem}") + aligned_pdbs.append(str(file_path)) + seq_labels.append(file_path.stem) + if not results_dir.exists(): + raise FileNotFoundError( + f"The folder with pdbs to align {results_dir} does not exist" + ) + save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save, chain, color_by_rmsd) + return + + if not Path(seq_file).exists(): + raise FileNotFoundError(f"Sequence file {seq_file} does not exist") aligned_pdbs = [] seq_labels = [] seq_df = pd.read_csv(seq_file) From 5ff8680a01be1e2259d554122ef7f5f851bfec8d Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Fri, 20 Dec 2024 00:22:02 -0500 Subject: [PATCH 06/33] Needed changes on seq_alignment --- .../asapdiscovery/spectrum/seq_alignment.py | 35 ++++++++++++++----- 1 file changed, 27 insertions(+), 8 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py index 792d34fb..c7a2f85a 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py @@ -179,6 +179,7 @@ def view_alignment( start_idx=0, skip=4, max_mismatch=2, + reorder="", ): """ "Bokeh sequence alignment view From: https://dmnfarrell.github.io/bioinformatics/bokeh-sequence-aligner @@ -207,7 +208,14 @@ def view_alignment( """ # The function takes a biopython alignment object as input. - aln = self.align_obj[::-1] # So output are ordered from top to bottom + aln = self.align_obj + if len(reorder[0]) > 0: + aln_ref = aln[:1] # ref + aln_sorted = [aln[int(i)] for i in reorder] + aln_ref.extend(aln_sorted) + aln = aln_ref + + aln = aln[::-1] # So outputs are ordered from top to bottom seqs = [rec.seq for rec in (aln)] # Each sequence input text = [i for s in list(seqs) for i in s] # Al units joind on same list @@ -222,21 +230,29 @@ def matches(x): return re.findall(pattern, x)[-1] desc = [f"{matches(rec.description)} ({rec.id})" for rec in aln] + colors_dict = {"exact": "white", "group": "orange", "none": "red"} # List with ALL colors # By aminoacid group or exact match if color_by_group: col_colors = [] font_colors = [] + match_keys = [] for col in range(N): # Go through each column # Note: AlignIO item retrieval is done through a get_item function, so this has to be done with a loop col_string = aln[:, col] - color, font_color = get_colors_by_aa_group(col_string, max_mismatch) + color, font_color, match_key = get_colors_by_aa_group(col_string, max_mismatch, colors_dict) col_colors.append(color) font_colors.append(font_color) + match_keys.append(match_key) colors = col_colors * S # Append each font_color list "colum-wise" font_colors = np.array(font_colors).T.flatten() + # get a dictionary with counts for a printed report + from collections import Counter + print("The multi-sequence alignment returns the following matches:", ) + for key, value in Counter(match_keys).items(): + print(f"{key}: {value}/{N}") else: colors = get_colors_protein(seqs) font_colors = ["black"] * len(colors) @@ -499,7 +515,7 @@ def get_colors_protein(seqs): # Defining colors for each protein residue -def get_colors_by_aa_group(seq: str, max_mismatch: int): +def get_colors_by_aa_group(seq: str, max_mismatch: int, colors: dict): """Make fill and text color for exact and group aminoacid matches Parameters @@ -508,6 +524,8 @@ def get_colors_by_aa_group(seq: str, max_mismatch: int): String with protein sequence max_mismatch : int Maximum number of group mismatches after which match won't be highlighted + colors : dict + Dictionary with colors to use: {"exact", "group", "none"} Returns ------- @@ -525,18 +543,19 @@ def get_colors_by_aa_group(seq: str, max_mismatch: int): font_color = ["black"] * seq_len # Check the case where all aa's are the same if seq == seq_len * seq[0]: - color = "red" + key = "exact" # Check the case where all aa's belong to the same group (with some max mismatches) elif max_group_count >= seq_len - max_mismatch: if max_group is None: # In case most "matches" are gaps - color = "white" + key = "none" else: - color = "yellow" + key = "group" # Make font red for mismatches font_color = ["black" if item == max_group else "red" for item in aa_groups] else: - color = "white" - return color, font_color + key = "none" + color = colors[key] + return color, font_color, key _AMINO_ACID_GROUPS = { From 20899875459eb26f42fb6d79550c2e081d294a04 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Fri, 20 Dec 2024 00:23:28 -0500 Subject: [PATCH 07/33] Implement fitness-alignment to align wrt fasta --- .../asapdiscovery/spectrum/align_seq_match.py | 187 ++++++++++++++++++ .../asapdiscovery/spectrum/cli.py | 116 ++++++++++- .../asapdiscovery/spectrum/cli_args.py | 17 ++ 3 files changed, 316 insertions(+), 4 deletions(-) create mode 100644 asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py new file mode 100644 index 00000000..05a1b365 --- /dev/null +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py @@ -0,0 +1,187 @@ +from pathlib import Path +from typing import Union, List +import pymol2 + +from asapdiscovery.spectrum.seq_alignment import get_colors_by_aa_group +from asapdiscovery.spectrum.blast import pdb_to_seq +from Bio import pairwise2, AlignIO + +import warnings + +def pairwise_alignment(pdb_file, pdb_align, start_idxA, start_idxB): + """ Align pdb_file and pdb_align based on pairwise seq alignment + """ + pdb1 = Path(pdb_file) + pdb2 = Path(pdb_align) + + #Chain A + rec1 = pdb_to_seq(pdb1, chain="A") + rec2 = pdb_to_seq(pdb2, chain="A") + seq1 = str(rec1.seq).replace("X", "") + seq2 = str(rec2.seq).replace("X", "") + alignmentsA = pairwise2.align.globalms(seq1, seq2, 2, -1, -0.8, -0.5)[0] + print(pairwise2.format_alignment(*alignmentsA)) + + # Chain B + rec1 = pdb_to_seq(pdb1, chain="B") + rec2 = pdb_to_seq(pdb2, chain="B") + seq1 = str(rec1.seq).replace("X", "") + seq2 = str(rec2.seq).replace("X", "") + alignmentsB = pairwise2.align.globalms(seq1, seq2, 2, -1, -0.8, -0.5)[0] + print(pairwise2.format_alignment(*alignmentsB)) + + colorsA = get_colors_pairwise(alignmentsA, start_idxA) + colorsB = get_colors_pairwise(alignmentsB, start_idxB) + pdb_align = [pdb_align] + + return pdb_align, colorsA, colorsB + +def fasta_alignment(fasta_a, + fasta_b, + fasta_sel, + pdb_labels, + start_idxA, + start_idxB, + pdb_align=None, + struct_dir=None, + max_mismatches=0, + ): + """Align ref pdb_file with pdb_align or pdbs in struct_dir based on multi-seq alignment + """ + alignmentsA = AlignIO.read(fasta_a, format='fasta') + alignmentsB = AlignIO.read(fasta_b, format='fasta') + assert len(alignmentsA) >= 2 + assert len(alignmentsB) >= 2 + + fasta_sel = list(map(int, fasta_sel.split(","))) + if pdb_align is not None: + assert len(fasta_sel) == 2 + pdb_align = [pdb_align] + if len(alignmentsA) > 2 and fasta_sel==[0,1]: + warnings.warn("The default of fasta_sel '0,1' is being used with an alignment>2. You may want to set the sel manually.") + elif struct_dir is not None: + pdb_align = [] + labels = ["ref_protein"] + fasta_sel = [0] # Make ref to be always on the top + # loop over alignment file + for seq_entry in alignmentsA: + seq_name = seq_entry.name.split("|")[1].split(".")[0] + f_name = list(Path(struct_dir).glob(f"{seq_name}*.pdb"))[0] + if not f_name.exists(): + print(f"Seq entry for {seq_name} didn't have a PDB in {struct_dir}") + print(f"Reading structure {f_name.stem}, for seq {seq_name}") + labels.append(f_name.stem) + pdb_align.append(str(f_name)) + fasta_sel = list(range(len(alignmentsA))) + + if len(pdb_labels) < len(labels): + pdb_labels = labels + print(f"Labels for PyMOL objs weren't properly provided. Will determine automatically.") + if len(fasta_sel) < len(pdb_align): + fasta_sel = list(range(len(pdb_align))) + print(f"Fasta indexes weren't provided for all PDBs in directory. Will set as range.") + if len(fasta_sel) > len(pdb_align): + raise ValueError("More fasta indexes given than pdbs in directory!") + colorsA = get_colors_multi(alignmentsA, fasta_sel, start_idxA, max_mismatch=max_mismatches) + colorsB = get_colors_multi(alignmentsB, fasta_sel, start_idxB, max_mismatch=max_mismatches) + + return pdb_align, colorsA, colorsB, pdb_labels + + +def get_colors_pairwise(alignment, start_idx=0): + + seqs = [alignment.seqA, alignment.seqB] # Each sequence input + + N = len(seqs[-1]) + columns = list(zip(*seqs)) + col_colors = [] + i = 0 + for col in range(N): # Go through each column + # Note: AlignIO item retrieval is done through a get_item function, so this has to be done with a loop + col_string = ''.join(columns[col]) + colors_dict = {"exact": "white", "group": "orange", "none": "red"} + color, font_color, key = get_colors_by_aa_group(col_string, 0, colors_dict) + if col_string[0] != '-': + col_colors.append(color) + i += 1 + color_dict = {(index+start_idx): string for index, string in enumerate(col_colors)} + return color_dict + +def get_colors_multi(alignment, seq_idx, start_idx, max_mismatch): + + seqs = [rec.seq for rec in (alignment)] # Each sequence input + + N = len(seqs[-1]) + col_colors = [] + i = 0 + for col in range(N): # Go through each column + col_string = alignment[:, col] + col_string_cut = ''.join(col_string[i] for i in seq_idx) + colors_dict = {"exact": "white", "group": "orange", "none": "red"} + color, font_color, key = get_colors_by_aa_group(col_string_cut, max_mismatch, colors_dict) + if col_string[0] != '-': + col_colors.append(color) + i += 1 + color_dict = {(index+start_idx): string for index, string in enumerate(col_colors)} + return color_dict + +def save_pymol_seq_align( + pdbs: list, labels: list, reference: str, color_dict: Union[List[dict], dict], session_save: str, +) -> None: + """Imports the provided PDBs into a Pymol session and saves + + Parameters + ---------- + pdbs : list + List with paths to pdb file to include. + labels : list + List with labels that will be used in protein objects. + reference : str + Path to reference PDB. + color_dict : Union[List[dict], dict] + Dictionary with colors for chain or list of dictionary for chains. + session_save : str + File name for the saved PyMOL session. + """ + + p = pymol2.PyMOL() + p.start() + # load ref protein + p.cmd.load(reference, object=labels[0]) + p.cmd.color("gray", labels[0]) + + # Load other pdbs + for i, pdb in enumerate(pdbs): + p.cmd.load(pdb, object=labels[i+1]) + p.cmd.align(labels[i+1], labels[0]) + p.cmd.select("chaina", f"{labels[i+1]} and chain A") + p.cmd.select("chainb", f"{labels[i+1]} and chain B") + # chain A + for idx, color in color_dict[0].items(): + p.cmd.color(f"{color}", f"chaina and resi {idx}") + # chain B + for idx, color in color_dict[1].items(): + p.cmd.color(f"{color}", f"chainb and resi {idx}") + + # set visualization + p.cmd.set("bg_rgb", "white") + p.cmd.bg_color("white") + p.cmd.hide("everything") + p.cmd.show("cartoon") + p.cmd.set("transparency", 0.8) + + # Color ligand and binding site + p.cmd.select("ligand", "resn LIG") + p.cmd.extract("ligand", "ligand") + p.cmd.show("sticks", "ligand") + + if len(pdbs) < 3: + # surface display only for 2-pdb comparison + p.cmd.show("surface", labels[1]) + p.cmd.set("transparency", 0.3) + + p.cmd.delete("chaina") + p.cmd.delete("chainb") + p.cmd.delete("ligand") + p.cmd.save(session_save) + return diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index 627c805b..45af7457 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -3,6 +3,7 @@ import click import pandas as pd + from asapdiscovery.cli.cli_args import output_dir, pdb_file from asapdiscovery.spectrum.blast import PDBEntry, get_blast_seqs from asapdiscovery.spectrum.calculate_rmsd import ( @@ -17,9 +18,15 @@ n_chains, seq_file, seq_type, + pymol_save, + max_mismatches, ) from asapdiscovery.spectrum.seq_alignment import Alignment, do_MSA - +from asapdiscovery.spectrum.align_seq_match import ( + pairwise_alignment, + fasta_alignment, + save_pymol_seq_align, +) @click.group() def spectrum(): @@ -78,9 +85,9 @@ def spectrum(): help="Start index for reference aminoacids in html alignment (Useful when matching idxs to PyMOL labels)", ) @click.option( - "--max-mismatches", - default=2, - help="Maximum number of aminoacid group missmatches to be allowed in color-seq-match mode.", + "--custom-order", + default="", + help="Custom order of aligned sequences (not including ref) can be provided as a string with comma-sep indexes.", ) def seq_alignment( seq_file: str, @@ -99,6 +106,7 @@ def seq_alignment( color_seq_match: bool = False, align_start_idx: int = 0, max_mismatches: int = 2, + custom_order: str = '', ): """ Find similarities between reference protein and its related proteins by sequence. @@ -161,6 +169,7 @@ def seq_alignment( color_seq_match, align_start_idx, max_mismatches, + custom_order, ) # Generate PDB file for template if requested (only for the reference structure) @@ -294,5 +303,104 @@ def struct_alignment( save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save, chain, color_by_rmsd) +@spectrum.command() +@pdb_file +@click.option( + "-t", + "--type", + type=str, + default="pdb", + help="If 'pdb', pdb is to be given for a pairwise alignment with pdb-complex. With 'fasta', a fasta file is provided with the precomputed alignment.", +) +@click.option( + "--pdb-align", + type=str, + help="Path to PDB to align", +) +@click.option( + "--struct-dir", + type=click.Path(resolve_path=True, exists=True, file_okay=False, dir_okay=True), + help="Path to folder where structures to align are stored. Not needed when --cfold-results or --pdb-align is given.", +) +@click.option( + "--pdb-label", + type=str, + default="ref,pdb", + help="Label of PDB in PyMOL.", +) +@pymol_save +@click.option( + "--fasta-a", + type=str, + default=None, + help="Path to fasta with chain A alignment", +) +@click.option( + "--fasta-b", + type=str, + default=None, + help="Path to fasta with chain B alignment", +) +@click.option( + "--fasta-sel", + type=str, + default="0,1", + help="Index of sequences in fasta file to use in the alignment. To use when --struct-align is provided.", +) +@click.option( + "--start-a", + type=int, + default="0", + help="Start index for chain A", +) +@click.option( + "--start-b", + type=int, + default="0", + help="Start index for chain B", +) +@max_mismatches +def fitness_alignment( + pdb_file: str, + pdb_label: str, + type:str, + pymol_save: str, + pdb_align: str, + struct_dir: str, + fasta_sel:str, + start_a=0, + start_b=0, + fasta_a=None, + fasta_b=None, + max_mismatches=0, + ) -> None: + + start_idxA = start_a + start_idxB = start_b + + session_save = pymol_save + pdb_labels = pdb_label.split(",") + if type == "pdb": + pdb_align, colorsA, colorsB = pairwise_alignment(pdb_file, + pdb_align, + start_idxA, + start_idxB) + elif type == "align": + assert fasta_a is not None + assert fasta_b is not None + pdb_align, colorsA, colorsB, pdb_labels = fasta_alignment(fasta_a, + fasta_b, + fasta_sel, + pdb_labels, + start_idxA, + start_idxB, + pdb_align, + struct_dir, + max_mismatches) + else: + raise NotImplementedError("Types allowed are 'pdb' and 'align'") + save_pymol_seq_align(pdb_align, pdb_labels, pdb_file, [colorsA, colorsB], session_save) + + if __name__ == "__main__": spectrum() diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli_args.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli_args.py index d3d8b6bf..0085d9a2 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli_args.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli_args.py @@ -38,6 +38,14 @@ def email(func): )(func) +def max_mismatches(func): + return click.option( + "--max-mismatches", + default=2, + help="Maximum number of aminoacid group missmatches to be allowed in color-seq-match mode.", + )(func) + + def gen_ref_pdb(func): return click.option( "--gen-ref-pdb", @@ -65,3 +73,12 @@ def n_chains(func): help="Number of repeated chains that will be saved in csv file." ' Requires calling the "--multimer" flag', )(func) + + +def pymol_save(func): + return click.option( + "--pymol-save", + type=str, + default="session.pse", + help="Path to file where session will be saved.", + )(func) From 2288c6685c8537e8365cb8edb7ed7e4dc142709b Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 14 Jan 2025 23:10:58 -0500 Subject: [PATCH 08/33] Add more options to struct-alignment --- .../asapdiscovery/spectrum/cli.py | 68 +++++++++++-------- .../asapdiscovery/spectrum/cli_args.py | 2 +- 2 files changed, 39 insertions(+), 31 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index 45af7457..b98aa218 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -253,7 +253,7 @@ def struct_alignment( if not (cfold_results or struct_dir or pdb_align): raise ValueError("At least one of 'cfold_results', 'struct_dir', or 'pdb_align' must be provided.") - if cfold_results is None: + if cfold_results is None: # cfold results has priority session_save = save_dir / pymol_save if pdb_align is not None: # priority given to pdb_align results_dir = Path(pdb_align) @@ -273,31 +273,36 @@ def struct_alignment( ) save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save, chain, color_by_rmsd) return - - if not Path(seq_file).exists(): - raise FileNotFoundError(f"Sequence file {seq_file} does not exist") - aligned_pdbs = [] - seq_labels = [] - seq_df = pd.read_csv(seq_file) - for index, row in seq_df.iterrows(): - # iterate over each csv entry - mol = row["id"] - final_pdb = save_dir / f"{mol}_aligned.pdb" - # Select best seed repetition - align_chain = chain - if chain == 'both': - align_chain = "A" - min_rmsd, min_file = select_best_colabfold( - results_dir, - mol, - ref_pdb, - chain=align_chain, - final_pdb=final_pdb, - fold_model=cf_format, - ) - - aligned_pdbs.append(min_file) - seq_labels.append(mol) + else: + # ColabFold results pipeline + results_dir = Path(cfold_results) + if not results_dir.exists(): + raise FileNotFoundError( + f"The folder with ColabFold results {results_dir} does not exist" + ) + if not Path(seq_file).exists(): + raise FileNotFoundError(f"Sequence file {seq_file} does not exist") + aligned_pdbs = [] + seq_labels = [] + seq_df = pd.read_csv(seq_file) + for index, row in seq_df.iterrows(): + # iterate over each csv entry + mol = row["id"] + final_pdb = save_dir / f"{mol}_aligned.pdb" + # Select best seed repetition + align_chain = chain + if chain == 'both': + align_chain = "A" + min_rmsd, min_file = select_best_colabfold( + results_dir, + mol, + ref_pdb, + chain=align_chain, + final_pdb=final_pdb, + fold_model=cf_format, + ) + aligned_pdbs.append(min_file) + seq_labels.append(mol) session_save = save_dir / pymol_save save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save, chain, color_by_rmsd) @@ -309,8 +314,8 @@ def struct_alignment( "-t", "--type", type=str, - default="pdb", - help="If 'pdb', pdb is to be given for a pairwise alignment with pdb-complex. With 'fasta', a fasta file is provided with the precomputed alignment.", + default="pwise", + help="If 'pwise', a pairwise alignment is done with pdb-complex. With 'fasta', a fasta file is provided with the precomputed alignment.", ) @click.option( "--pdb-align", @@ -374,13 +379,16 @@ def fitness_alignment( fasta_b=None, max_mismatches=0, ) -> None: + """ + Align PDB structures and color by parwise or multi-sequence alignment match + """ start_idxA = start_a start_idxB = start_b session_save = pymol_save pdb_labels = pdb_label.split(",") - if type == "pdb": + if type == "pwise": pdb_align, colorsA, colorsB = pairwise_alignment(pdb_file, pdb_align, start_idxA, @@ -398,7 +406,7 @@ def fitness_alignment( struct_dir, max_mismatches) else: - raise NotImplementedError("Types allowed are 'pdb' and 'align'") + raise NotImplementedError("Types allowed are 'pwise' and 'align'") save_pymol_seq_align(pdb_align, pdb_labels, pdb_file, [colorsA, colorsB], session_save) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli_args.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli_args.py index 0085d9a2..36b4c6f8 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli_args.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli_args.py @@ -41,7 +41,7 @@ def email(func): def max_mismatches(func): return click.option( "--max-mismatches", - default=2, + default=0, help="Maximum number of aminoacid group missmatches to be allowed in color-seq-match mode.", )(func) From 4f850f802d751881a9464c3832af70229f4c19c3 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Wed, 15 Jan 2025 23:22:24 -0500 Subject: [PATCH 09/33] changes to fitness-alignment --- .../asapdiscovery/spectrum/align_seq_match.py | 89 ++++++++++++++----- .../asapdiscovery/spectrum/cli.py | 6 +- 2 files changed, 69 insertions(+), 26 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py index 05a1b365..00761d79 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py @@ -4,7 +4,7 @@ from asapdiscovery.spectrum.seq_alignment import get_colors_by_aa_group from asapdiscovery.spectrum.blast import pdb_to_seq -from Bio import pairwise2, AlignIO +from Bio import AlignIO, Align, pairwise2 import warnings @@ -46,69 +46,110 @@ def fasta_alignment(fasta_a, struct_dir=None, max_mismatches=0, ): - """Align ref pdb_file with pdb_align or pdbs in struct_dir based on multi-seq alignment + """Align ref pdb_file with pdb_align or pdbs in struct_dir based on multi-seq alignment """ alignmentsA = AlignIO.read(fasta_a, format='fasta') alignmentsB = AlignIO.read(fasta_b, format='fasta') - assert len(alignmentsA) >= 2 - assert len(alignmentsB) >= 2 + if len(alignmentsA) < 2 or len(alignmentsB) < 2: + raise ValueError("Each fasta file must AT LEAST contain a reference and one sequence to align.") fasta_sel = list(map(int, fasta_sel.split(","))) if pdb_align is not None: - assert len(fasta_sel) == 2 + print(f"Performing a 2-protein alignment of {pdb_align} to reference.") + if len(fasta_sel) != 2: + raise ValueError("the fasta_sel variable must be a comma-separated list of 2 indexes for the 1-pdb alignment mode.") pdb_align = [pdb_align] if len(alignmentsA) > 2 and fasta_sel==[0,1]: warnings.warn("The default of fasta_sel '0,1' is being used with an alignment>2. You may want to set the sel manually.") elif struct_dir is not None: + print(f"Performing a multi-protein alignment from folder {struct_dir} to reference.") pdb_align = [] labels = ["ref_protein"] - fasta_sel = [0] # Make ref to be always on the top - # loop over alignment file + aln_sel = [0] # Make ref to be always on the top for seq_entry in alignmentsA: - seq_name = seq_entry.name.split("|")[1].split(".")[0] + # loop over alignment file: + seq_name = seq_entry.name.split("|")[1].split(".")[0] f_name = list(Path(struct_dir).glob(f"{seq_name}*.pdb"))[0] if not f_name.exists(): print(f"Seq entry for {seq_name} didn't have a PDB in {struct_dir}") + continue print(f"Reading structure {f_name.stem}, for seq {seq_name}") labels.append(f_name.stem) pdb_align.append(str(f_name)) - fasta_sel = list(range(len(alignmentsA))) - + aln_sel = list(range(len(pdb_align))) + if len(pdb_align) == 0: + # In this case, the entry names may not match the pdb names, so we try to match by sequence + pdb_align, aln_sel, labels = get_idx_by_seq(struct_dir, alignmentsA) + # Checking validity of provide parameters if len(pdb_labels) < len(labels): pdb_labels = labels - print(f"Labels for PyMOL objs weren't properly provided. Will determine automatically.") - if len(fasta_sel) < len(pdb_align): - fasta_sel = list(range(len(pdb_align))) - print(f"Fasta indexes weren't provided for all PDBs in directory. Will set as range.") - if len(fasta_sel) > len(pdb_align): - raise ValueError("More fasta indexes given than pdbs in directory!") + warnings.warn("No pdb_label parameter was provided or it was given incorrectly (less PyMOL labels than PDBs). Will determine automatically.") + if len(fasta_sel) == len(pdb_align): + warnings.warn("You provided a list of indexes for the fasta file. These can also be calculated if not provided, so make sure they are correct!") + else: + if len(fasta_sel) > len(pdb_align): + warnings.warn("More fasta indexes given than pdbs in directory! Will determine automatically.") + fasta_sel = aln_sel + colorsA = get_colors_multi(alignmentsA, fasta_sel, start_idxA, max_mismatch=max_mismatches) colorsB = get_colors_multi(alignmentsB, fasta_sel, start_idxB, max_mismatch=max_mismatches) return pdb_align, colorsA, colorsB, pdb_labels +def get_idx_by_seq(dir_path:str, alignments:Align.MultipleSeqAlignment): + """Auxiliary function to match pdbs of a directory to entries on MultiSeq alignment object -def get_colors_pairwise(alignment, start_idx=0): - - seqs = [alignment.seqA, alignment.seqB] # Each sequence input + Parameters + ---------- + dir_path : str + Path to directory with PDBs + alignments : Align.MultipleSeqAlignment + BioPython multi sequence alignment with protein sequence entries + + Returns + ------- + (list, list, list) + Returns equal-length lists of pdbs, idx in fasta object and labels + """ + pdb_seqs = [] + pdbs = [] + for pdb in Path(dir_path).glob("*.pdb"): + rec = pdb_to_seq(pdb, chain="A") + pdb_seq = str(rec.seq).replace("X", "") + pdb_seqs.append(pdb_seq) + pdbs.append(str(pdb)) + seq_idxs = [] + aln_sel = [] + labels = [] + for i, aln in enumerate(alignments): + seq = str(aln.seq).replace('-','') # gap-less sequence in alignment + seq_idx = [idx for idx, pdb_seq in enumerate(pdb_seqs) if seq in pdb_seq] + if len(seq_idx) > 0: + seq_idxs.append(seq_idx[0]) + aln_sel.append(i) + labels.append(aln.name) + pdb_align = np.array(pdbs)[seq_idxs] + return pdb_align, aln_sel, labels +def get_colors_pairwise(alignment, start_idx=0): + seqs = [alignment.seqA, alignment.seqB] N = len(seqs[-1]) columns = list(zip(*seqs)) col_colors = [] i = 0 for col in range(N): # Go through each column - # Note: AlignIO item retrieval is done through a get_item function, so this has to be done with a loop col_string = ''.join(columns[col]) colors_dict = {"exact": "white", "group": "orange", "none": "red"} color, font_color, key = get_colors_by_aa_group(col_string, 0, colors_dict) - if col_string[0] != '-': + print(col_string, color) + if col_string[1] != '-': col_colors.append(color) i += 1 + print('END') color_dict = {(index+start_idx): string for index, string in enumerate(col_colors)} return color_dict def get_colors_multi(alignment, seq_idx, start_idx, max_mismatch): - seqs = [rec.seq for rec in (alignment)] # Each sequence input N = len(seqs[-1]) @@ -119,7 +160,7 @@ def get_colors_multi(alignment, seq_idx, start_idx, max_mismatch): col_string_cut = ''.join(col_string[i] for i in seq_idx) colors_dict = {"exact": "white", "group": "orange", "none": "red"} color, font_color, key = get_colors_by_aa_group(col_string_cut, max_mismatch, colors_dict) - if col_string[0] != '-': + if col_string[1] != '-': col_colors.append(color) i += 1 color_dict = {(index+start_idx): string for index, string in enumerate(col_colors)} @@ -154,6 +195,7 @@ def save_pymol_seq_align( for i, pdb in enumerate(pdbs): p.cmd.load(pdb, object=labels[i+1]) p.cmd.align(labels[i+1], labels[0]) + p.cmd.color("gray", labels[i+1]) p.cmd.select("chaina", f"{labels[i+1]} and chain A") p.cmd.select("chainb", f"{labels[i+1]} and chain B") # chain A @@ -185,3 +227,4 @@ def save_pymol_seq_align( p.cmd.delete("ligand") p.cmd.save(session_save) return + diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index b98aa218..d4ed1c18 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -331,7 +331,7 @@ def struct_alignment( "--pdb-label", type=str, default="ref,pdb", - help="Label of PDB in PyMOL.", + help="Label of PDB in PyMOL. Provide as string 'REF,ALIGN1,,,...'", ) @pymol_save @click.option( @@ -393,7 +393,7 @@ def fitness_alignment( pdb_align, start_idxA, start_idxB) - elif type == "align": + elif type == "fasta": assert fasta_a is not None assert fasta_b is not None pdb_align, colorsA, colorsB, pdb_labels = fasta_alignment(fasta_a, @@ -406,7 +406,7 @@ def fitness_alignment( struct_dir, max_mismatches) else: - raise NotImplementedError("Types allowed are 'pwise' and 'align'") + raise NotImplementedError("Types allowed are 'pwise' and 'fasta'") save_pymol_seq_align(pdb_align, pdb_labels, pdb_file, [colorsA, colorsB], session_save) From ca6553ed6b07fb807b098e0a8a1abb95b80b08ae Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Thu, 16 Jan 2025 17:08:03 -0500 Subject: [PATCH 10/33] Additions to align_seq_match --- .../asapdiscovery/spectrum/align_seq_match.py | 53 ++++++++++++++----- .../asapdiscovery/spectrum/cli.py | 18 ++++--- 2 files changed, 50 insertions(+), 21 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py index 00761d79..2a9bc6f9 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py @@ -20,7 +20,7 @@ def pairwise_alignment(pdb_file, pdb_align, start_idxA, start_idxB): seq1 = str(rec1.seq).replace("X", "") seq2 = str(rec2.seq).replace("X", "") alignmentsA = pairwise2.align.globalms(seq1, seq2, 2, -1, -0.8, -0.5)[0] - print(pairwise2.format_alignment(*alignmentsA)) + print("Pwise alignment for Chain A", "\n", pairwise2.format_alignment(*alignmentsA)) # Chain B rec1 = pdb_to_seq(pdb1, chain="B") @@ -28,7 +28,7 @@ def pairwise_alignment(pdb_file, pdb_align, start_idxA, start_idxB): seq1 = str(rec1.seq).replace("X", "") seq2 = str(rec2.seq).replace("X", "") alignmentsB = pairwise2.align.globalms(seq1, seq2, 2, -1, -0.8, -0.5)[0] - print(pairwise2.format_alignment(*alignmentsB)) + print("Pwise alignment for Chain B", "\n", pairwise2.format_alignment(*alignmentsB)) colorsA = get_colors_pairwise(alignmentsA, start_idxA) colorsB = get_colors_pairwise(alignmentsB, start_idxB) @@ -46,29 +46,45 @@ def fasta_alignment(fasta_a, struct_dir=None, max_mismatches=0, ): - """Align ref pdb_file with pdb_align or pdbs in struct_dir based on multi-seq alignment + """Align ref pdb_file with pdb_align or pdbs in struct_dir based on multi-seq alignment """ alignmentsA = AlignIO.read(fasta_a, format='fasta') alignmentsB = AlignIO.read(fasta_b, format='fasta') + if len(alignmentsA) != len(alignmentsB) : + raise ValueError("The fasta alignments for Chains A and B must have the same entries.") if len(alignmentsA) < 2 or len(alignmentsB) < 2: raise ValueError("Each fasta file must AT LEAST contain a reference and one sequence to align.") - fasta_sel = list(map(int, fasta_sel.split(","))) + + def check_for_trailing_aas(pdb, aln_entry, chain): + """Check if there's trailing AA's at the beggining of alignment""" + rec = pdb_to_seq(pdb, chain=chain) + first_aa = rec.seq[0] + start_add = aln_entry.seq.find(first_aa) + return start_add + if pdb_align is not None: + # 2-protein alignment mode print(f"Performing a 2-protein alignment of {pdb_align} to reference.") if len(fasta_sel) != 2: raise ValueError("the fasta_sel variable must be a comma-separated list of 2 indexes for the 1-pdb alignment mode.") - pdb_align = [pdb_align] if len(alignmentsA) > 2 and fasta_sel==[0,1]: warnings.warn("The default of fasta_sel '0,1' is being used with an alignment>2. You may want to set the sel manually.") + extra_start_idxA = check_for_trailing_aas(Path(pdb_align), alignmentsA[fasta_sel[1]], "A") + extra_start_idxB = check_for_trailing_aas(Path(pdb_align), alignmentsB[fasta_sel[1]], "B") + start_idxA -= extra_start_idxA + start_idxB -= extra_start_idxB + pdb_align = [pdb_align] + elif struct_dir is not None: + # Multi-protein alignment mode print(f"Performing a multi-protein alignment from folder {struct_dir} to reference.") pdb_align = [] labels = ["ref_protein"] aln_sel = [0] # Make ref to be always on the top for seq_entry in alignmentsA: # loop over alignment file: - seq_name = seq_entry.name.split("|")[1].split(".")[0] + seq_name = seq_entry.name.split("|")[1].split(".")[0] f_name = list(Path(struct_dir).glob(f"{seq_name}*.pdb"))[0] if not f_name.exists(): print(f"Seq entry for {seq_name} didn't have a PDB in {struct_dir}") @@ -76,6 +92,15 @@ def fasta_alignment(fasta_a, print(f"Reading structure {f_name.stem}, for seq {seq_name}") labels.append(f_name.stem) pdb_align.append(str(f_name)) + pdb_alignB = [] + for seq_entry in alignmentsB: + seq_name = seq_entry.name.split("|")[1].split(".")[0] + f_name = list(Path(struct_dir).glob(f"{seq_name}*.pdb"))[0] + if not f_name.exists(): + continue + pdb_alignB.append(str(f_name)) + if pdb_align != pdb_alignB : + raise ValueError("The fasta files for Chains A and B did not have the same entries! Make sure they do.") aln_sel = list(range(len(pdb_align))) if len(pdb_align) == 0: # In this case, the entry names may not match the pdb names, so we try to match by sequence @@ -89,11 +114,15 @@ def fasta_alignment(fasta_a, else: if len(fasta_sel) > len(pdb_align): warnings.warn("More fasta indexes given than pdbs in directory! Will determine automatically.") - fasta_sel = aln_sel + fasta_sel = aln_sel + # For now, the functionality of start_idx only works if all proteins have the same value + extra_start_idxA = check_for_trailing_aas(Path(pdb_align[0]), alignmentsA[fasta_sel[1]], "A") + extra_start_idxB = check_for_trailing_aas(Path(pdb_align[0]), alignmentsB[fasta_sel[1]], "B") + start_idxA -= extra_start_idxA + start_idxB -= extra_start_idxB colorsA = get_colors_multi(alignmentsA, fasta_sel, start_idxA, max_mismatch=max_mismatches) colorsB = get_colors_multi(alignmentsB, fasta_sel, start_idxB, max_mismatch=max_mismatches) - return pdb_align, colorsA, colorsB, pdb_labels def get_idx_by_seq(dir_path:str, alignments:Align.MultipleSeqAlignment): @@ -141,11 +170,9 @@ def get_colors_pairwise(alignment, start_idx=0): col_string = ''.join(columns[col]) colors_dict = {"exact": "white", "group": "orange", "none": "red"} color, font_color, key = get_colors_by_aa_group(col_string, 0, colors_dict) - print(col_string, color) if col_string[1] != '-': col_colors.append(color) i += 1 - print('END') color_dict = {(index+start_idx): string for index, string in enumerate(col_colors)} return color_dict @@ -213,8 +240,8 @@ def save_pymol_seq_align( p.cmd.set("transparency", 0.8) # Color ligand and binding site - p.cmd.select("ligand", "resn LIG") - p.cmd.extract("ligand", "ligand") + p.cmd.select("lig", "resn LIG or resn UNK") + p.cmd.extract("ligand", "lig") p.cmd.show("sticks", "ligand") if len(pdbs) < 3: @@ -224,7 +251,7 @@ def save_pymol_seq_align( p.cmd.delete("chaina") p.cmd.delete("chainb") - p.cmd.delete("ligand") + p.cmd.delete("lig") p.cmd.save(session_save) return diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index d4ed1c18..fa6471fc 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -331,7 +331,7 @@ def struct_alignment( "--pdb-label", type=str, default="ref,pdb", - help="Label of PDB in PyMOL. Provide as string 'REF,ALIGN1,,,...'", + help="Label of PDB in PyMOL (optional). Provide as string 'REF,ALIGN1,,,...'", ) @pymol_save @click.option( @@ -350,19 +350,19 @@ def struct_alignment( "--fasta-sel", type=str, default="0,1", - help="Index of sequences in fasta file to use in the alignment. To use when --struct-align is provided.", + help="Index of sequences in fasta file to use in the alignment (optional for --struct-dir mode).", ) @click.option( "--start-a", type=int, - default="0", - help="Start index for chain A", + default="1", + help="Start index for chain A. In multi-sequence alignment mode, all proteins to align must have the same start idx", ) @click.option( "--start-b", type=int, - default="0", - help="Start index for chain B", + default="1", + help="Start index for chain B. In multi-sequence alignment mode, all proteins to align must have the same start idx", ) @max_mismatches def fitness_alignment( @@ -373,8 +373,8 @@ def fitness_alignment( pdb_align: str, struct_dir: str, fasta_sel:str, - start_a=0, - start_b=0, + start_a=1, + start_b=1, fasta_a=None, fasta_b=None, max_mismatches=0, @@ -389,6 +389,8 @@ def fitness_alignment( session_save = pymol_save pdb_labels = pdb_label.split(",") if type == "pwise": + if pdb_align is None: + raise ValueError("pdb-align must be provided in pairwise mode! struct-dir pairwise alignment is not possible.") pdb_align, colorsA, colorsB = pairwise_alignment(pdb_file, pdb_align, start_idxA, From 2dee96d636e8890857cd154af84435ca77413dd9 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 16 Jan 2025 22:29:53 +0000 Subject: [PATCH 11/33] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .../asapdiscovery/spectrum/align_seq_match.py | 155 +++++++++++------- .../asapdiscovery/spectrum/cli.py | 77 +++++---- .../asapdiscovery/spectrum/seq_alignment.py | 15 +- 3 files changed, 152 insertions(+), 95 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py index 2a9bc6f9..f9096b5c 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py @@ -1,20 +1,19 @@ +import warnings from pathlib import Path -from typing import Union, List -import pymol2 +from typing import List, Union -from asapdiscovery.spectrum.seq_alignment import get_colors_by_aa_group +import pymol2 from asapdiscovery.spectrum.blast import pdb_to_seq -from Bio import AlignIO, Align, pairwise2 +from asapdiscovery.spectrum.seq_alignment import get_colors_by_aa_group +from Bio import Align, AlignIO, pairwise2 -import warnings def pairwise_alignment(pdb_file, pdb_align, start_idxA, start_idxB): - """ Align pdb_file and pdb_align based on pairwise seq alignment - """ + """Align pdb_file and pdb_align based on pairwise seq alignment""" pdb1 = Path(pdb_file) pdb2 = Path(pdb_align) - #Chain A + # Chain A rec1 = pdb_to_seq(pdb1, chain="A") rec2 = pdb_to_seq(pdb2, chain="A") seq1 = str(rec1.seq).replace("X", "") @@ -36,24 +35,29 @@ def pairwise_alignment(pdb_file, pdb_align, start_idxA, start_idxB): return pdb_align, colorsA, colorsB -def fasta_alignment(fasta_a, - fasta_b, - fasta_sel, - pdb_labels, - start_idxA, - start_idxB, - pdb_align=None, - struct_dir=None, - max_mismatches=0, - ): - """Align ref pdb_file with pdb_align or pdbs in struct_dir based on multi-seq alignment - """ - alignmentsA = AlignIO.read(fasta_a, format='fasta') - alignmentsB = AlignIO.read(fasta_b, format='fasta') - if len(alignmentsA) != len(alignmentsB) : - raise ValueError("The fasta alignments for Chains A and B must have the same entries.") + +def fasta_alignment( + fasta_a, + fasta_b, + fasta_sel, + pdb_labels, + start_idxA, + start_idxB, + pdb_align=None, + struct_dir=None, + max_mismatches=0, +): + """Align ref pdb_file with pdb_align or pdbs in struct_dir based on multi-seq alignment""" + alignmentsA = AlignIO.read(fasta_a, format="fasta") + alignmentsB = AlignIO.read(fasta_b, format="fasta") + if len(alignmentsA) != len(alignmentsB): + raise ValueError( + "The fasta alignments for Chains A and B must have the same entries." + ) if len(alignmentsA) < 2 or len(alignmentsB) < 2: - raise ValueError("Each fasta file must AT LEAST contain a reference and one sequence to align.") + raise ValueError( + "Each fasta file must AT LEAST contain a reference and one sequence to align." + ) fasta_sel = list(map(int, fasta_sel.split(","))) def check_for_trailing_aas(pdb, aln_entry, chain): @@ -67,23 +71,33 @@ def check_for_trailing_aas(pdb, aln_entry, chain): # 2-protein alignment mode print(f"Performing a 2-protein alignment of {pdb_align} to reference.") if len(fasta_sel) != 2: - raise ValueError("the fasta_sel variable must be a comma-separated list of 2 indexes for the 1-pdb alignment mode.") - if len(alignmentsA) > 2 and fasta_sel==[0,1]: - warnings.warn("The default of fasta_sel '0,1' is being used with an alignment>2. You may want to set the sel manually.") - extra_start_idxA = check_for_trailing_aas(Path(pdb_align), alignmentsA[fasta_sel[1]], "A") - extra_start_idxB = check_for_trailing_aas(Path(pdb_align), alignmentsB[fasta_sel[1]], "B") + raise ValueError( + "the fasta_sel variable must be a comma-separated list of 2 indexes for the 1-pdb alignment mode." + ) + if len(alignmentsA) > 2 and fasta_sel == [0, 1]: + warnings.warn( + "The default of fasta_sel '0,1' is being used with an alignment>2. You may want to set the sel manually." + ) + extra_start_idxA = check_for_trailing_aas( + Path(pdb_align), alignmentsA[fasta_sel[1]], "A" + ) + extra_start_idxB = check_for_trailing_aas( + Path(pdb_align), alignmentsB[fasta_sel[1]], "B" + ) start_idxA -= extra_start_idxA start_idxB -= extra_start_idxB pdb_align = [pdb_align] elif struct_dir is not None: # Multi-protein alignment mode - print(f"Performing a multi-protein alignment from folder {struct_dir} to reference.") + print( + f"Performing a multi-protein alignment from folder {struct_dir} to reference." + ) pdb_align = [] labels = ["ref_protein"] - aln_sel = [0] # Make ref to be always on the top + aln_sel = [0] # Make ref to be always on the top for seq_entry in alignmentsA: - # loop over alignment file: + # loop over alignment file: seq_name = seq_entry.name.split("|")[1].split(".")[0] f_name = list(Path(struct_dir).glob(f"{seq_name}*.pdb"))[0] if not f_name.exists(): @@ -99,8 +113,10 @@ def check_for_trailing_aas(pdb, aln_entry, chain): if not f_name.exists(): continue pdb_alignB.append(str(f_name)) - if pdb_align != pdb_alignB : - raise ValueError("The fasta files for Chains A and B did not have the same entries! Make sure they do.") + if pdb_align != pdb_alignB: + raise ValueError( + "The fasta files for Chains A and B did not have the same entries! Make sure they do." + ) aln_sel = list(range(len(pdb_align))) if len(pdb_align) == 0: # In this case, the entry names may not match the pdb names, so we try to match by sequence @@ -108,24 +124,39 @@ def check_for_trailing_aas(pdb, aln_entry, chain): # Checking validity of provide parameters if len(pdb_labels) < len(labels): pdb_labels = labels - warnings.warn("No pdb_label parameter was provided or it was given incorrectly (less PyMOL labels than PDBs). Will determine automatically.") + warnings.warn( + "No pdb_label parameter was provided or it was given incorrectly (less PyMOL labels than PDBs). Will determine automatically." + ) if len(fasta_sel) == len(pdb_align): - warnings.warn("You provided a list of indexes for the fasta file. These can also be calculated if not provided, so make sure they are correct!") + warnings.warn( + "You provided a list of indexes for the fasta file. These can also be calculated if not provided, so make sure they are correct!" + ) else: if len(fasta_sel) > len(pdb_align): - warnings.warn("More fasta indexes given than pdbs in directory! Will determine automatically.") + warnings.warn( + "More fasta indexes given than pdbs in directory! Will determine automatically." + ) fasta_sel = aln_sel # For now, the functionality of start_idx only works if all proteins have the same value - extra_start_idxA = check_for_trailing_aas(Path(pdb_align[0]), alignmentsA[fasta_sel[1]], "A") - extra_start_idxB = check_for_trailing_aas(Path(pdb_align[0]), alignmentsB[fasta_sel[1]], "B") + extra_start_idxA = check_for_trailing_aas( + Path(pdb_align[0]), alignmentsA[fasta_sel[1]], "A" + ) + extra_start_idxB = check_for_trailing_aas( + Path(pdb_align[0]), alignmentsB[fasta_sel[1]], "B" + ) start_idxA -= extra_start_idxA start_idxB -= extra_start_idxB - colorsA = get_colors_multi(alignmentsA, fasta_sel, start_idxA, max_mismatch=max_mismatches) - colorsB = get_colors_multi(alignmentsB, fasta_sel, start_idxB, max_mismatch=max_mismatches) + colorsA = get_colors_multi( + alignmentsA, fasta_sel, start_idxA, max_mismatch=max_mismatches + ) + colorsB = get_colors_multi( + alignmentsB, fasta_sel, start_idxB, max_mismatch=max_mismatches + ) return pdb_align, colorsA, colorsB, pdb_labels -def get_idx_by_seq(dir_path:str, alignments:Align.MultipleSeqAlignment): + +def get_idx_by_seq(dir_path: str, alignments: Align.MultipleSeqAlignment): """Auxiliary function to match pdbs of a directory to entries on MultiSeq alignment object Parameters @@ -151,7 +182,7 @@ def get_idx_by_seq(dir_path:str, alignments:Align.MultipleSeqAlignment): aln_sel = [] labels = [] for i, aln in enumerate(alignments): - seq = str(aln.seq).replace('-','') # gap-less sequence in alignment + seq = str(aln.seq).replace("-", "") # gap-less sequence in alignment seq_idx = [idx for idx, pdb_seq in enumerate(pdb_seqs) if seq in pdb_seq] if len(seq_idx) > 0: seq_idxs.append(seq_idx[0]) @@ -160,6 +191,7 @@ def get_idx_by_seq(dir_path:str, alignments:Align.MultipleSeqAlignment): pdb_align = np.array(pdbs)[seq_idxs] return pdb_align, aln_sel, labels + def get_colors_pairwise(alignment, start_idx=0): seqs = [alignment.seqA, alignment.seqB] N = len(seqs[-1]) @@ -167,15 +199,18 @@ def get_colors_pairwise(alignment, start_idx=0): col_colors = [] i = 0 for col in range(N): # Go through each column - col_string = ''.join(columns[col]) + col_string = "".join(columns[col]) colors_dict = {"exact": "white", "group": "orange", "none": "red"} color, font_color, key = get_colors_by_aa_group(col_string, 0, colors_dict) - if col_string[1] != '-': + if col_string[1] != "-": col_colors.append(color) i += 1 - color_dict = {(index+start_idx): string for index, string in enumerate(col_colors)} + color_dict = { + (index + start_idx): string for index, string in enumerate(col_colors) + } return color_dict + def get_colors_multi(alignment, seq_idx, start_idx, max_mismatch): seqs = [rec.seq for rec in (alignment)] # Each sequence input @@ -184,17 +219,26 @@ def get_colors_multi(alignment, seq_idx, start_idx, max_mismatch): i = 0 for col in range(N): # Go through each column col_string = alignment[:, col] - col_string_cut = ''.join(col_string[i] for i in seq_idx) + col_string_cut = "".join(col_string[i] for i in seq_idx) colors_dict = {"exact": "white", "group": "orange", "none": "red"} - color, font_color, key = get_colors_by_aa_group(col_string_cut, max_mismatch, colors_dict) - if col_string[1] != '-': + color, font_color, key = get_colors_by_aa_group( + col_string_cut, max_mismatch, colors_dict + ) + if col_string[1] != "-": col_colors.append(color) i += 1 - color_dict = {(index+start_idx): string for index, string in enumerate(col_colors)} + color_dict = { + (index + start_idx): string for index, string in enumerate(col_colors) + } return color_dict + def save_pymol_seq_align( - pdbs: list, labels: list, reference: str, color_dict: Union[List[dict], dict], session_save: str, + pdbs: list, + labels: list, + reference: str, + color_dict: Union[list[dict], dict], + session_save: str, ) -> None: """Imports the provided PDBs into a Pymol session and saves @@ -220,9 +264,9 @@ def save_pymol_seq_align( # Load other pdbs for i, pdb in enumerate(pdbs): - p.cmd.load(pdb, object=labels[i+1]) - p.cmd.align(labels[i+1], labels[0]) - p.cmd.color("gray", labels[i+1]) + p.cmd.load(pdb, object=labels[i + 1]) + p.cmd.align(labels[i + 1], labels[0]) + p.cmd.color("gray", labels[i + 1]) p.cmd.select("chaina", f"{labels[i+1]} and chain A") p.cmd.select("chainb", f"{labels[i+1]} and chain B") # chain A @@ -254,4 +298,3 @@ def save_pymol_seq_align( p.cmd.delete("lig") p.cmd.save(session_save) return - diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index e23e81f2..745fb514 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -3,8 +3,12 @@ import click import pandas as pd - from asapdiscovery.cli.cli_args import output_dir, pdb_file +from asapdiscovery.spectrum.align_seq_match import ( + fasta_alignment, + pairwise_alignment, + save_pymol_seq_align, +) from asapdiscovery.spectrum.blast import PDBEntry, get_blast_seqs from asapdiscovery.spectrum.calculate_rmsd import ( save_alignment_pymol, @@ -14,19 +18,15 @@ blast_json, email, gen_ref_pdb, + max_mismatches, multimer, n_chains, + pymol_save, seq_file, seq_type, - pymol_save, - max_mismatches, ) from asapdiscovery.spectrum.seq_alignment import Alignment, do_MSA -from asapdiscovery.spectrum.align_seq_match import ( - pairwise_alignment, - fasta_alignment, - save_pymol_seq_align, -) + @click.group() def spectrum(): @@ -106,7 +106,7 @@ def seq_alignment( color_seq_match: bool = False, align_start_idx: int = 0, max_mismatches: int = 2, - custom_order: str = '', + custom_order: str = "", ): """ Find similarities between reference protein and its related proteins by sequence. @@ -251,11 +251,13 @@ def struct_alignment( session_save = save_dir / pymol_save if not (cfold_results or struct_dir or pdb_align): - raise ValueError("At least one of 'cfold_results', 'struct_dir', or 'pdb_align' must be provided.") + raise ValueError( + "At least one of 'cfold_results', 'struct_dir', or 'pdb_align' must be provided." + ) - if cfold_results is None: # cfold results has priority + if cfold_results is None: # cfold results has priority session_save = save_dir / pymol_save - if pdb_align is not None: # priority given to pdb_align + if pdb_align is not None: # priority given to pdb_align results_dir = Path(pdb_align) aligned_pdbs = [str(results_dir)] seq_labels = [results_dir.stem] @@ -271,10 +273,12 @@ def struct_alignment( raise FileNotFoundError( f"The folder with pdbs to align {results_dir} does not exist" ) - save_alignment_pymol(aligned_pdbs, seq_labels, ref_pdb, session_save, chain, color_by_rmsd) - return + save_alignment_pymol( + aligned_pdbs, seq_labels, ref_pdb, session_save, chain, color_by_rmsd + ) + return else: - # ColabFold results pipeline + # ColabFold results pipeline results_dir = Path(cfold_results) if not results_dir.exists(): raise FileNotFoundError( @@ -291,7 +295,7 @@ def struct_alignment( final_pdb = save_dir / f"{mol}_aligned.pdb" # Select best seed repetition align_chain = chain - if chain == 'both': + if chain == "both": align_chain = "A" min_rmsd, min_file = select_best_colabfold( results_dir, @@ -370,17 +374,17 @@ def struct_alignment( def fitness_alignment( pdb_file: str, pdb_label: str, - type:str, + type: str, pymol_save: str, pdb_align: str, struct_dir: str, - fasta_sel:str, + fasta_sel: str, start_a=1, start_b=1, fasta_a=None, fasta_b=None, max_mismatches=0, - ) -> None: +) -> None: """ Align PDB structures and color by parwise or multi-sequence alignment match """ @@ -392,26 +396,31 @@ def fitness_alignment( pdb_labels = pdb_label.split(",") if type == "pwise": if pdb_align is None: - raise ValueError("pdb-align must be provided in pairwise mode! struct-dir pairwise alignment is not possible.") - pdb_align, colorsA, colorsB = pairwise_alignment(pdb_file, - pdb_align, - start_idxA, - start_idxB) + raise ValueError( + "pdb-align must be provided in pairwise mode! struct-dir pairwise alignment is not possible." + ) + pdb_align, colorsA, colorsB = pairwise_alignment( + pdb_file, pdb_align, start_idxA, start_idxB + ) elif type == "fasta": assert fasta_a is not None assert fasta_b is not None - pdb_align, colorsA, colorsB, pdb_labels = fasta_alignment(fasta_a, - fasta_b, - fasta_sel, - pdb_labels, - start_idxA, - start_idxB, - pdb_align, - struct_dir, - max_mismatches) + pdb_align, colorsA, colorsB, pdb_labels = fasta_alignment( + fasta_a, + fasta_b, + fasta_sel, + pdb_labels, + start_idxA, + start_idxB, + pdb_align, + struct_dir, + max_mismatches, + ) else: raise NotImplementedError("Types allowed are 'pwise' and 'fasta'") - save_pymol_seq_align(pdb_align, pdb_labels, pdb_file, [colorsA, colorsB], session_save) + save_pymol_seq_align( + pdb_align, pdb_labels, pdb_file, [colorsA, colorsB], session_save + ) if __name__ == "__main__": diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py index c7a2f85a..26014082 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py @@ -210,12 +210,12 @@ def view_alignment( # The function takes a biopython alignment object as input. aln = self.align_obj if len(reorder[0]) > 0: - aln_ref = aln[:1] # ref + aln_ref = aln[:1] # ref aln_sorted = [aln[int(i)] for i in reorder] aln_ref.extend(aln_sorted) aln = aln_ref - - aln = aln[::-1] # So outputs are ordered from top to bottom + + aln = aln[::-1] # So outputs are ordered from top to bottom seqs = [rec.seq for rec in (aln)] # Each sequence input text = [i for s in list(seqs) for i in s] # Al units joind on same list @@ -241,7 +241,9 @@ def matches(x): for col in range(N): # Go through each column # Note: AlignIO item retrieval is done through a get_item function, so this has to be done with a loop col_string = aln[:, col] - color, font_color, match_key = get_colors_by_aa_group(col_string, max_mismatch, colors_dict) + color, font_color, match_key = get_colors_by_aa_group( + col_string, max_mismatch, colors_dict + ) col_colors.append(color) font_colors.append(font_color) match_keys.append(match_key) @@ -250,7 +252,10 @@ def matches(x): font_colors = np.array(font_colors).T.flatten() # get a dictionary with counts for a printed report from collections import Counter - print("The multi-sequence alignment returns the following matches:", ) + + print( + "The multi-sequence alignment returns the following matches:", + ) for key, value in Counter(match_keys).items(): print(f"{key}: {value}/{N}") else: From e6e328bbf92a336dce73c602936f1d8986aa1b35 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Thu, 16 Jan 2025 17:36:57 -0500 Subject: [PATCH 12/33] precommit ci fixes --- .../asapdiscovery/spectrum/align_seq_match.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py index f9096b5c..24bc999c 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py @@ -1,6 +1,7 @@ import warnings from pathlib import Path -from typing import List, Union +from typing import Union +import numpy as np import pymol2 from asapdiscovery.spectrum.blast import pdb_to_seq From dcbaa12e17599322710c078e39d8ffd932bc6810 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Mon, 20 Jan 2025 15:14:41 -0500 Subject: [PATCH 13/33] fix seq-align test --- asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py | 1 + asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py | 2 ++ .../asapdiscovery/spectrum/tests/test_seq_align.py | 3 +++ 3 files changed, 6 insertions(+) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index 745fb514..1201f7a2 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -84,6 +84,7 @@ def spectrum(): default=0, help="Start index for reference aminoacids in html alignment (Useful when matching idxs to PyMOL labels)", ) +@max_mismatches @click.option( "--custom-order", default="", diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py index 26014082..7cb7a19a 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py @@ -455,6 +455,7 @@ def do_MSA( color_by_group: bool, start_alignment_idx: int, max_mismatch: int, + custom_order: str, ): save_file = alignment.dir_save / file_prefix # Select sequeneces of interest @@ -489,6 +490,7 @@ def do_MSA( color_by_group=color_by_group, start_idx=start_alignment_idx, max_mismatch=max_mismatch, + reorder=custom_order.split(',') ) print(f"A html file {align_html} have been generated with the aligned sequences") diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_seq_align.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_seq_align.py index 8bf48552..b18c98f4 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_seq_align.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_seq_align.py @@ -53,6 +53,7 @@ def test_MSA_host_key(blast_csv_path, tmp_path): color_by_group=False, start_alignment_idx=0, max_mismatch=2, + custom_order="", ) assert aln_out.sucess assert all("Homo sapiens" in a or "Not found" in a for a in aln_out.hosts) @@ -76,6 +77,7 @@ def test_MSA_keyword(blast_csv_path, tmp_path): color_by_group=False, start_alignment_idx=0, max_mismatch=2, + custom_order="", ) assert aln_out.sucess assert len(aln_out.align_obj) == 3 @@ -98,6 +100,7 @@ def test_MSA_color_match(blast_csv_path, tmp_path): color_by_group=True, start_alignment_idx=0, max_mismatch=2, + custom_order="", ) assert aln_out.sucess From 8bfe6bf29bc97e9b96d01680514da2f223234b18 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Mon, 20 Jan 2025 22:44:55 -0500 Subject: [PATCH 14/33] struct-alignment tests --- .../asapdiscovery/spectrum/align_seq_match.py | 2 +- .../asapdiscovery/spectrum/calculate_rmsd.py | 4 ++-- .../asapdiscovery/spectrum/cli.py | 2 +- .../asapdiscovery/spectrum/tests/conftest.py | 18 ++++++++++++++++++ 4 files changed, 22 insertions(+), 4 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py index 24bc999c..ecf192de 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py @@ -266,7 +266,7 @@ def save_pymol_seq_align( # Load other pdbs for i, pdb in enumerate(pdbs): p.cmd.load(pdb, object=labels[i + 1]) - p.cmd.align(labels[i + 1], labels[0]) + p.cmd.align(f"{labels[i + 1]} and chain A", f"{labels[0]} and chain A") p.cmd.color("gray", labels[i + 1]) p.cmd.select("chaina", f"{labels[i+1]} and chain A") p.cmd.select("chainb", f"{labels[i+1]} and chain B") diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py index 2e434a16..0005879a 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/calculate_rmsd.py @@ -30,7 +30,7 @@ def rmsd_alignment( Returns ------- - float, str + float, Path RMSD after alignment, Path to saved PDB """ protein = load_openeye_pdb(target_pdb) @@ -165,7 +165,7 @@ def hide_chain(p, chain, obj): p.cmd.color("gray", "ref_protein") for i, pdb in enumerate(pdbs): - if len(pdb) > 0: + if len(str(pdb)) > 0: # In case the entry is empty (when no CF output was found) pname = labels[i] p.cmd.load(pdb, object=pname) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index 1201f7a2..1c82c52e 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -332,7 +332,7 @@ def struct_alignment( @click.option( "--struct-dir", type=click.Path(resolve_path=True, exists=True, file_okay=False, dir_okay=True), - help="Path to folder where structures to align are stored. Not needed when --cfold-results or --pdb-align is given.", + help="Path to folder where structures to align are stored. Not needed when --pdb-align is given.", ) @click.option( "--pdb-label", diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py index c059c5cf..37c12eac 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py @@ -15,3 +15,21 @@ def blast_xml_path(): @pytest.fixture(scope="session") def blast_csv_path(): return fetch_test_file("SARS_blast_results.csv") + +@pytest.fixture() +def protein_apo_path(): + return fetch_test_file("Mpro-YP_009725301_AFold_processed.pdb") + +@pytest.fixture() +def all_structure_dir_fns(): + return [ + "structure_dir/Mpro-x0354_0A_bound.pdb", + "structure_dir/Mpro-x1002_0A_bound.pdb", + ] + + +@pytest.fixture() +def structure_dir(all_structure_dir_fns): + all_paths = [fetch_test_file(f) for f in all_structure_dir_fns] + return all_paths[0].parent, all_paths + From f2719e2c578c208185f56373440b314729f93381 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 21 Jan 2025 03:45:30 +0000 Subject: [PATCH 15/33] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .../asapdiscovery/spectrum/align_seq_match.py | 2 +- asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py | 2 +- .../asapdiscovery/spectrum/tests/conftest.py | 3 ++- 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py index ecf192de..2a017988 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py @@ -1,8 +1,8 @@ import warnings from pathlib import Path from typing import Union -import numpy as np +import numpy as np import pymol2 from asapdiscovery.spectrum.blast import pdb_to_seq from asapdiscovery.spectrum.seq_alignment import get_colors_by_aa_group diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py index 7cb7a19a..9ed728c9 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py @@ -490,7 +490,7 @@ def do_MSA( color_by_group=color_by_group, start_idx=start_alignment_idx, max_mismatch=max_mismatch, - reorder=custom_order.split(',') + reorder=custom_order.split(","), ) print(f"A html file {align_html} have been generated with the aligned sequences") diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py index 37c12eac..b96a0cf6 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py @@ -16,10 +16,12 @@ def blast_xml_path(): def blast_csv_path(): return fetch_test_file("SARS_blast_results.csv") + @pytest.fixture() def protein_apo_path(): return fetch_test_file("Mpro-YP_009725301_AFold_processed.pdb") + @pytest.fixture() def all_structure_dir_fns(): return [ @@ -32,4 +34,3 @@ def all_structure_dir_fns(): def structure_dir(all_structure_dir_fns): all_paths = [fetch_test_file(f) for f in all_structure_dir_fns] return all_paths[0].parent, all_paths - From 44c315a3e8c3e3ca41ff704b17a70101694fc9f2 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Mon, 20 Jan 2025 23:58:14 -0500 Subject: [PATCH 16/33] Add structure alignment tests --- .../data/testing/test_files.yaml | 9 + .../asapdiscovery/spectrum/align_seq_match.py | 16 +- .../asapdiscovery/spectrum/tests/conftest.py | 25 ++ .../spectrum/tests/test_struct_align.py | 221 ++++++++++++++++++ 4 files changed, 263 insertions(+), 8 deletions(-) create mode 100644 asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py diff --git a/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml b/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml index 6ed5e685..72342f3d 100644 --- a/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml +++ b/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml @@ -358,6 +358,15 @@ files: - resource: SARS_blast_results.csv sha256hash: 1867827bd921e269b44c88476c1dfad2f198266388eef15696eefbb669e24abd + - resource: mers_8hut.pdb + sha256hash: ad5d14671ffc290ee59b1809b4f0b8b31fb709798271dcae97c5633338750b9d + + - resource: sars_alignment.fasta + sha256hash: 7e0ab56374e4e4e54197a23649d5d48daa2ba3bfecaed1f3f92d39983a1d9ddc + + - resource: spectrum_dir/YP_009725295_1_unrelaxed_rank_001_alphafold2_multimer_v3_model_1_seed_000.pdb + sha256hash: 1b07d66702b0dd4e32a09767ec25509b4c034431974135e65746adb6a5af69da + - resource: tyk2_result_network_ddg0s.json sha256hash: f9ba9049f40eaa41e108a4cea5efafc726d08729b636c1df61fa771677f4c093 diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py index 2a017988..90977493 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/align_seq_match.py @@ -100,20 +100,20 @@ def check_for_trailing_aas(pdb, aln_entry, chain): for seq_entry in alignmentsA: # loop over alignment file: seq_name = seq_entry.name.split("|")[1].split(".")[0] - f_name = list(Path(struct_dir).glob(f"{seq_name}*.pdb"))[0] - if not f_name.exists(): + f_name = list(Path(struct_dir).glob(f"{seq_name}*.pdb")) + if len(f_name) == 0: print(f"Seq entry for {seq_name} didn't have a PDB in {struct_dir}") continue - print(f"Reading structure {f_name.stem}, for seq {seq_name}") - labels.append(f_name.stem) - pdb_align.append(str(f_name)) + print(f"Reading structure {f_name[0].stem}, for seq {seq_name}") + labels.append(f_name[0].stem) + pdb_align.append(str(f_name[0])) pdb_alignB = [] for seq_entry in alignmentsB: seq_name = seq_entry.name.split("|")[1].split(".")[0] - f_name = list(Path(struct_dir).glob(f"{seq_name}*.pdb"))[0] - if not f_name.exists(): + f_name = list(Path(struct_dir).glob(f"{seq_name}*.pdb")) + if len(f_name) == 0: continue - pdb_alignB.append(str(f_name)) + pdb_alignB.append(str(f_name[0])) if pdb_align != pdb_alignB: raise ValueError( "The fasta files for Chains A and B did not have the same entries! Make sure they do." diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py index b96a0cf6..c5cb451d 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py @@ -17,11 +17,21 @@ def blast_csv_path(): return fetch_test_file("SARS_blast_results.csv") +@pytest.fixture(scope="session") +def fasta_alignment_path(): + return fetch_test_file("sars_alignment.fasta") + + @pytest.fixture() def protein_apo_path(): return fetch_test_file("Mpro-YP_009725301_AFold_processed.pdb") +@pytest.fixture() +def protein_mers_path(): + return fetch_test_file("mers_8hut.pdb") + + @pytest.fixture() def all_structure_dir_fns(): return [ @@ -34,3 +44,18 @@ def all_structure_dir_fns(): def structure_dir(all_structure_dir_fns): all_paths = [fetch_test_file(f) for f in all_structure_dir_fns] return all_paths[0].parent, all_paths + + +@pytest.fixture() +def all_cfold_dir_fns(): + return [ + "spectrum_dir/YP_009725295_1_unrelaxed_rank_001_alphafold2_multimer_v3_model_1_seed_000.pdb", + "spectrum_dir/YP_009725295_1_unrelaxed_rank_001_alphafold2_multimer_v3_model_1_seed_000.pdb", + ] + + +@pytest.fixture() +def cfold_dir(all_cfold_dir_fns): + all_paths = [fetch_test_file(f) for f in all_cfold_dir_fns] + return all_paths[0].parent, all_paths + diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py new file mode 100644 index 00000000..cb1a86fc --- /dev/null +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py @@ -0,0 +1,221 @@ +import os +import traceback + +import pytest +from asapdiscovery.spectrum.cli import spectrum as cli +from asapdiscovery.spectrum.calculate_rmsd import rmsd_alignment, save_alignment_pymol +from asapdiscovery.spectrum.align_seq_match import pairwise_alignment, save_pymol_seq_align +from click.testing import CliRunner + +def click_success(result): + if result.exit_code != 0: # -no-cov- (only occurs on test error) + print(result.output) + traceback.print_tb(result.exc_info[2]) + print(result.exc_info[0], result.exc_info[1]) + return result.exit_code == 0 + + +def test_rmsd_alignment(protein_path, protein_apo_path, tmp_path): + rmsd, pdb_out = rmsd_alignment( + target_pdb=protein_apo_path, + ref_pdb=protein_path, + final_pdb=tmp_path / "file.pdb", + target_chain="A", + ref_chain="A", + ) + assert isinstance(rmsd, float) + assert pdb_out.exists() + +def test_save_alignment(protein_path, protein_apo_path, tmp_path): + pse_out = tmp_path / "file.pse" + save_alignment_pymol( + pdbs=[protein_apo_path], + labels=["pdb"], + reference=protein_path, + session_save=pse_out, + align_chain="A", + ) + assert pse_out.exists() + + +def test_pairwise_alignment(protein_path): + # Test of pairwise alignment with the same protein file twice + start_idx = 1 + pdb_align, colorsA, colorsB = pairwise_alignment( + pdb_file=protein_path, + pdb_align=protein_path, + start_idxA=start_idx, + start_idxB=start_idx, + ) + assert len(pdb_align)==1 + assert len(set(colorsA.values()))==1 # All should be white + assert len(set(colorsB.values()))==1 + assert colorsA[start_idx] == "white" + assert colorsB[start_idx] == "white" + +def test_pymol_seq_align(protein_path, tmp_path): + import MDAnalysis as mda + u = mda.Universe(protein_path) + nres = len(u.select_atoms("protein").residues) + colorsA = { + (index + 1): string for index, string in enumerate(["white"]*nres) + } + pse_out = tmp_path / "file.pse" + + save_pymol_seq_align( + pdbs=[protein_path], + labels=["ref","pdb"], + reference=protein_path, + color_dict=[colorsA, colorsA], + session_save=pse_out, + ) + assert pse_out.exists() + +@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow on macOS") +@pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") +def test_struct_alignment_single_pdb(blast_csv_path, protein_path, tmp_path): + runner = CliRunner() + result = runner.invoke( + cli, + [ + "struct-alignment", + "-f", + blast_csv_path, + "--pdb-file", + protein_path, + "--pdb-align", + protein_path, + "--pymol-save", + tmp_path/"file.pse", + "--chain", + "both", + "--color-by-rmsd" + ], + ) + assert click_success(result) + + +@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") +@pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") +def test_struct_alignment_one_chain(blast_csv_path, protein_path, protein_apo_path, tmp_path): + runner = CliRunner() + result = runner.invoke( + cli, + [ + "struct-alignment", + "-f", + blast_csv_path, + "--pdb-file", + protein_path, + "--pdb-align", + protein_apo_path, + "--pymol-save", + tmp_path/"file.pse", + "--chain", + "A", + "--color-by-rmsd" + ], + ) + assert click_success(result) + +@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") +@pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") +def test_struct_alignment_struct_dir(blast_csv_path, protein_path, structure_dir, tmp_path): + runner = CliRunner() + struct_dir, _ = structure_dir + result = runner.invoke( + cli, + [ + "struct-alignment", + "-f", + blast_csv_path, + "--pdb-file", + protein_path, + "--struct-dir", + struct_dir, + "--pymol-save", + tmp_path/"file.pse", + "--chain", + "both", + "--color-by-rmsd" + ], + ) + assert click_success(result) + +@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") +@pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") +def test_struct_alignment_cfold_dir(blast_csv_path, protein_path, cfold_dir, tmp_path): + runner = CliRunner() + struct_dir, _ = structure_dir + result = runner.invoke( + cli, + [ + "struct-alignment", + "-f", + blast_csv_path, + "--pdb-file", + protein_path, + "--cfold-results", + cfold_dir, + "--pymol-save", + tmp_path/"file.pse", + "--chain", + "both", + "--color-by-rmsd", + "--cf-format", + "alphafold2_multimer_v3", + ], + ) + assert click_success(result) + + +@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") +@pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") +def test_fitness_alignment_pairwise(blast_csv_path, protein_path, tmp_path): + runner = CliRunner() + result = runner.invoke( + cli, + [ + "fitness-alignment", + "-t", + "pwise", + "--pdb-file", + protein_path, + "--pdb-align", + protein_path, + "--pdb-label", + "ref,pdb", + "--pymol-save", + tmp_path/"file.pse", + ], + ) + assert click_success(result) + +@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") +@pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") +def test_fitness_alignment_fasta(blast_csv_path, fasta_alignment_path, protein_path, protein_mers_path, tmp_path): + runner = CliRunner() + result = runner.invoke( + cli, + [ + "fitness-alignment", + "-t", + "fasta", + "--pdb-file", + protein_path, + "--pdb-align", + protein_mers_path, + "--pdb-label", + "ref,pdb", + "--pymol-save", + tmp_path/"file.pse", + "--fasta-a", + fasta_alignment_path, + "--fasta-b", + fasta_alignment_path, + "--fasta-sel", + "0,4", + ], + ) + assert click_success(result) + From 08d0bd1e4c82ac5903b692d5afb9870d092a5b76 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 21 Jan 2025 16:37:29 -0500 Subject: [PATCH 17/33] Fix struct-alignment cfold test --- .../asapdiscovery/data/testing/test_files.yaml | 2 +- asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py | 1 + .../asapdiscovery/spectrum/tests/test_struct_align.py | 8 +++++++- 3 files changed, 9 insertions(+), 2 deletions(-) diff --git a/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml b/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml index 72342f3d..2d761a81 100644 --- a/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml +++ b/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml @@ -365,7 +365,7 @@ files: sha256hash: 7e0ab56374e4e4e54197a23649d5d48daa2ba3bfecaed1f3f92d39983a1d9ddc - resource: spectrum_dir/YP_009725295_1_unrelaxed_rank_001_alphafold2_multimer_v3_model_1_seed_000.pdb - sha256hash: 1b07d66702b0dd4e32a09767ec25509b4c034431974135e65746adb6a5af69da + sha256hash: 5eadcaa47f507281f80eb3cd8a84453dbd5012e549ef6151c808f56bad1dfc7b - resource: tyk2_result_network_ddg0s.json sha256hash: f9ba9049f40eaa41e108a4cea5efafc726d08729b636c1df61fa771677f4c093 diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index 1c82c52e..911fddda 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -290,6 +290,7 @@ def struct_alignment( aligned_pdbs = [] seq_labels = [] seq_df = pd.read_csv(seq_file) + seq_df.columns = seq_df.columns.str.lower() # make case-insensitive for index, row in seq_df.iterrows(): # iterate over each csv entry mol = row["id"] diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py index cb1a86fc..2579385b 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py @@ -109,6 +109,8 @@ def test_struct_alignment_one_chain(blast_csv_path, protein_path, protein_apo_pa protein_path, "--pdb-align", protein_apo_path, + "--output-dir", + tmp_path, "--pymol-save", tmp_path/"file.pse", "--chain", @@ -133,6 +135,8 @@ def test_struct_alignment_struct_dir(blast_csv_path, protein_path, structure_dir protein_path, "--struct-dir", struct_dir, + "--output-dir", + tmp_path, "--pymol-save", tmp_path/"file.pse", "--chain", @@ -146,7 +150,7 @@ def test_struct_alignment_struct_dir(blast_csv_path, protein_path, structure_dir @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_struct_alignment_cfold_dir(blast_csv_path, protein_path, cfold_dir, tmp_path): runner = CliRunner() - struct_dir, _ = structure_dir + cfold_dir, _ = cfold_dir result = runner.invoke( cli, [ @@ -157,6 +161,8 @@ def test_struct_alignment_cfold_dir(blast_csv_path, protein_path, cfold_dir, tmp protein_path, "--cfold-results", cfold_dir, + "--output-dir", + tmp_path, "--pymol-save", tmp_path/"file.pse", "--chain", From f01968dcdfdefd3c6f4503007132c895eebd291e Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 21 Jan 2025 21:38:21 +0000 Subject: [PATCH 18/33] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .../data/testing/test_files.yaml | 6 +- .../asapdiscovery/spectrum/cli.py | 2 +- .../asapdiscovery/spectrum/tests/conftest.py | 1 - .../spectrum/tests/test_struct_align.py | 58 ++++++++++++------- 4 files changed, 40 insertions(+), 27 deletions(-) diff --git a/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml b/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml index 2d761a81..f3f74c9c 100644 --- a/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml +++ b/asapdiscovery-data/asapdiscovery/data/testing/test_files.yaml @@ -359,13 +359,13 @@ files: sha256hash: 1867827bd921e269b44c88476c1dfad2f198266388eef15696eefbb669e24abd - resource: mers_8hut.pdb - sha256hash: ad5d14671ffc290ee59b1809b4f0b8b31fb709798271dcae97c5633338750b9d + sha256hash: ad5d14671ffc290ee59b1809b4f0b8b31fb709798271dcae97c5633338750b9d - resource: sars_alignment.fasta - sha256hash: 7e0ab56374e4e4e54197a23649d5d48daa2ba3bfecaed1f3f92d39983a1d9ddc + sha256hash: 7e0ab56374e4e4e54197a23649d5d48daa2ba3bfecaed1f3f92d39983a1d9ddc - resource: spectrum_dir/YP_009725295_1_unrelaxed_rank_001_alphafold2_multimer_v3_model_1_seed_000.pdb - sha256hash: 5eadcaa47f507281f80eb3cd8a84453dbd5012e549ef6151c808f56bad1dfc7b + sha256hash: 5eadcaa47f507281f80eb3cd8a84453dbd5012e549ef6151c808f56bad1dfc7b - resource: tyk2_result_network_ddg0s.json sha256hash: f9ba9049f40eaa41e108a4cea5efafc726d08729b636c1df61fa771677f4c093 diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py index 911fddda..e59c3470 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/cli.py @@ -290,7 +290,7 @@ def struct_alignment( aligned_pdbs = [] seq_labels = [] seq_df = pd.read_csv(seq_file) - seq_df.columns = seq_df.columns.str.lower() # make case-insensitive + seq_df.columns = seq_df.columns.str.lower() # make case-insensitive for index, row in seq_df.iterrows(): # iterate over each csv entry mol = row["id"] diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py index c5cb451d..507e30da 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/conftest.py @@ -58,4 +58,3 @@ def all_cfold_dir_fns(): def cfold_dir(all_cfold_dir_fns): all_paths = [fetch_test_file(f) for f in all_cfold_dir_fns] return all_paths[0].parent, all_paths - diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py index 2579385b..c7e546da 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py @@ -2,11 +2,15 @@ import traceback import pytest -from asapdiscovery.spectrum.cli import spectrum as cli +from asapdiscovery.spectrum.align_seq_match import ( + pairwise_alignment, + save_pymol_seq_align, +) from asapdiscovery.spectrum.calculate_rmsd import rmsd_alignment, save_alignment_pymol -from asapdiscovery.spectrum.align_seq_match import pairwise_alignment, save_pymol_seq_align +from asapdiscovery.spectrum.cli import spectrum as cli from click.testing import CliRunner + def click_success(result): if result.exit_code != 0: # -no-cov- (only occurs on test error) print(result.output) @@ -26,6 +30,7 @@ def test_rmsd_alignment(protein_path, protein_apo_path, tmp_path): assert isinstance(rmsd, float) assert pdb_out.exists() + def test_save_alignment(protein_path, protein_apo_path, tmp_path): pse_out = tmp_path / "file.pse" save_alignment_pymol( @@ -47,30 +52,31 @@ def test_pairwise_alignment(protein_path): start_idxA=start_idx, start_idxB=start_idx, ) - assert len(pdb_align)==1 - assert len(set(colorsA.values()))==1 # All should be white - assert len(set(colorsB.values()))==1 + assert len(pdb_align) == 1 + assert len(set(colorsA.values())) == 1 # All should be white + assert len(set(colorsB.values())) == 1 assert colorsA[start_idx] == "white" assert colorsB[start_idx] == "white" + def test_pymol_seq_align(protein_path, tmp_path): import MDAnalysis as mda + u = mda.Universe(protein_path) nres = len(u.select_atoms("protein").residues) - colorsA = { - (index + 1): string for index, string in enumerate(["white"]*nres) - } + colorsA = {(index + 1): string for index, string in enumerate(["white"] * nres)} pse_out = tmp_path / "file.pse" save_pymol_seq_align( pdbs=[protein_path], - labels=["ref","pdb"], + labels=["ref", "pdb"], reference=protein_path, color_dict=[colorsA, colorsA], session_save=pse_out, ) assert pse_out.exists() + @pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow on macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_struct_alignment_single_pdb(blast_csv_path, protein_path, tmp_path): @@ -86,10 +92,10 @@ def test_struct_alignment_single_pdb(blast_csv_path, protein_path, tmp_path): "--pdb-align", protein_path, "--pymol-save", - tmp_path/"file.pse", + tmp_path / "file.pse", "--chain", "both", - "--color-by-rmsd" + "--color-by-rmsd", ], ) assert click_success(result) @@ -97,7 +103,9 @@ def test_struct_alignment_single_pdb(blast_csv_path, protein_path, tmp_path): @pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") -def test_struct_alignment_one_chain(blast_csv_path, protein_path, protein_apo_path, tmp_path): +def test_struct_alignment_one_chain( + blast_csv_path, protein_path, protein_apo_path, tmp_path +): runner = CliRunner() result = runner.invoke( cli, @@ -112,17 +120,20 @@ def test_struct_alignment_one_chain(blast_csv_path, protein_path, protein_apo_pa "--output-dir", tmp_path, "--pymol-save", - tmp_path/"file.pse", + tmp_path / "file.pse", "--chain", "A", - "--color-by-rmsd" + "--color-by-rmsd", ], ) assert click_success(result) + @pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") -def test_struct_alignment_struct_dir(blast_csv_path, protein_path, structure_dir, tmp_path): +def test_struct_alignment_struct_dir( + blast_csv_path, protein_path, structure_dir, tmp_path +): runner = CliRunner() struct_dir, _ = structure_dir result = runner.invoke( @@ -138,14 +149,15 @@ def test_struct_alignment_struct_dir(blast_csv_path, protein_path, structure_dir "--output-dir", tmp_path, "--pymol-save", - tmp_path/"file.pse", + tmp_path / "file.pse", "--chain", "both", - "--color-by-rmsd" + "--color-by-rmsd", ], ) assert click_success(result) + @pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_struct_alignment_cfold_dir(blast_csv_path, protein_path, cfold_dir, tmp_path): @@ -164,7 +176,7 @@ def test_struct_alignment_cfold_dir(blast_csv_path, protein_path, cfold_dir, tmp "--output-dir", tmp_path, "--pymol-save", - tmp_path/"file.pse", + tmp_path / "file.pse", "--chain", "both", "--color-by-rmsd", @@ -192,14 +204,17 @@ def test_fitness_alignment_pairwise(blast_csv_path, protein_path, tmp_path): "--pdb-label", "ref,pdb", "--pymol-save", - tmp_path/"file.pse", + tmp_path / "file.pse", ], ) assert click_success(result) + @pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") -def test_fitness_alignment_fasta(blast_csv_path, fasta_alignment_path, protein_path, protein_mers_path, tmp_path): +def test_fitness_alignment_fasta( + blast_csv_path, fasta_alignment_path, protein_path, protein_mers_path, tmp_path +): runner = CliRunner() result = runner.invoke( cli, @@ -214,7 +229,7 @@ def test_fitness_alignment_fasta(blast_csv_path, fasta_alignment_path, protein_p "--pdb-label", "ref,pdb", "--pymol-save", - tmp_path/"file.pse", + tmp_path / "file.pse", "--fasta-a", fasta_alignment_path, "--fasta-b", @@ -224,4 +239,3 @@ def test_fitness_alignment_fasta(blast_csv_path, fasta_alignment_path, protein_p ], ) assert click_success(result) - From 983150ce6ae0d071d492df39933e35067178bdcf Mon Sep 17 00:00:00 2001 From: hmacdope Date: Wed, 29 Jan 2025 09:25:01 +1100 Subject: [PATCH 19/33] bump CI From f104935314b2196adfc8de24fd5cbf159d6436a5 Mon Sep 17 00:00:00 2001 From: hmacdope Date: Mon, 3 Feb 2025 21:26:39 +1100 Subject: [PATCH 20/33] bump CI From b27e9b3613b169a460182600039c378e7c59b89c Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 20 May 2025 14:08:23 -0400 Subject: [PATCH 21/33] Added a check for blast.csv file --- .../asapdiscovery/spectrum/seq_alignment.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py index 9ed728c9..30376904 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py @@ -115,7 +115,6 @@ def select_taxonomy(self, match_string: str, selection_file: str): host_str = " ".join(q.strip().split(" ")[1:]) elif "organism" in q: org_str = " ".join(q.strip().split(" ")[1:]) - filtered_idxs = [ idx for idx in ordered_idxs @@ -462,7 +461,10 @@ def do_MSA( if select_mode == "checkbox": select_file = alignment.select_checkbox() elif "host" in select_mode or "organism" in select_mode: - select_file = alignment.select_taxonomy(select_mode, f"{save_file}.fasta") + if alignment.hosts[0] is None: + raise NameError("The csv input file provided does not have host information, you have to use the 'keyword' mode.") + else: + select_file = alignment.select_taxonomy(select_mode, f"{save_file}.fasta") else: select_file = alignment.select_keyword(select_mode, f"{save_file}.fasta") From 5e8902a2807563a89e568fbae7e68d94627976c4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Iv=C3=A1n=20Pulido?= <2949729+ijpulidos@users.noreply.github.com> Date: Tue, 20 May 2025 16:56:36 -0400 Subject: [PATCH 22/33] Bump CI From 04900b81a7d5a0a31d28ff1277854535051ef8aa Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Iv=C3=A1n=20Pulido?= <2949729+ijpulidos@users.noreply.github.com> Date: Tue, 20 May 2025 17:20:19 -0400 Subject: [PATCH 23/33] TODO to fix test here with "hidden" error --- asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py | 1 + 1 file changed, 1 insertion(+) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py index 30376904..fab44830 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py @@ -164,6 +164,7 @@ def multi_seq_alignment(self, alignment_file): # Run alignment with MAFFT # SeqIO.write(self.seq_records, temp_file, "fasta") cmd = f"mafft {self.seq_records} > {alignment_file}" + # TODO: We need to check return code of this command is successful subprocess.run(cmd, shell=True, capture_output=True) self.align_obj = AlignIO.read(alignment_file, "fasta") From 43fc57bc772456031419abf5e425955bf3eddb79 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Iv=C3=A1n=20Pulido?= <2949729+ijpulidos@users.noreply.github.com> Date: Tue, 20 May 2025 17:27:35 -0400 Subject: [PATCH 24/33] Checking subprocess return code, print error --- .../asapdiscovery/spectrum/seq_alignment.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py index fab44830..2a73eef0 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/seq_alignment.py @@ -164,8 +164,8 @@ def multi_seq_alignment(self, alignment_file): # Run alignment with MAFFT # SeqIO.write(self.seq_records, temp_file, "fasta") cmd = f"mafft {self.seq_records} > {alignment_file}" - # TODO: We need to check return code of this command is successful - subprocess.run(cmd, shell=True, capture_output=True) + sp_output = subprocess.run(cmd, shell=True, capture_output=True) + sp_output.check_returncode() self.align_obj = AlignIO.read(alignment_file, "fasta") return alignment_file From 5071f097945882d6d06c74322480c905033028eb Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 20 May 2025 17:27:43 -0400 Subject: [PATCH 25/33] added mafft dependancy --- devtools/conda-envs/macos-latest/spectrum.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/devtools/conda-envs/macos-latest/spectrum.yaml b/devtools/conda-envs/macos-latest/spectrum.yaml index fdba9ef1..7c5e093c 100644 --- a/devtools/conda-envs/macos-latest/spectrum.yaml +++ b/devtools/conda-envs/macos-latest/spectrum.yaml @@ -38,6 +38,7 @@ dependencies: - pymol-open-source - rdkit - plip + - mafft # Math - numpy From ad99f8db4d6a37ac62f1724f1f900ca46b4eb2f0 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 20 May 2025 17:33:01 -0400 Subject: [PATCH 26/33] add mafft to ubuntu yaml --- devtools/conda-envs/ubuntu-latest/spectrum.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/devtools/conda-envs/ubuntu-latest/spectrum.yaml b/devtools/conda-envs/ubuntu-latest/spectrum.yaml index 48952707..c2b1fea7 100644 --- a/devtools/conda-envs/ubuntu-latest/spectrum.yaml +++ b/devtools/conda-envs/ubuntu-latest/spectrum.yaml @@ -38,6 +38,7 @@ dependencies: - pymol-open-source - rdkit - plip + - mafft # Math - numpy From 62a87c590c3b92b695eab2a2913261b3628632b8 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 20 May 2025 18:05:35 -0400 Subject: [PATCH 27/33] remove macOS skips from tests --- .../asapdiscovery/spectrum/tests/test_seq_align.py | 14 -------------- .../spectrum/tests/test_struct_align.py | 6 ------ 2 files changed, 20 deletions(-) diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_seq_align.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_seq_align.py index b18c98f4..c6289657 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_seq_align.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_seq_align.py @@ -37,10 +37,6 @@ def test_pdb_to_seq(protein_path, tmp_path): ) -@pytest.mark.skipif( - os.getenv("RUNNER_OS") == "macOS", - reason="Test failing on GHA runner, fine locally.", -) def test_MSA_host_key(blast_csv_path, tmp_path): blast_csv = pd.read_csv(blast_csv_path) alignment = Alignment(blast_csv, blast_csv["query"][0], tmp_path) @@ -61,10 +57,6 @@ def test_MSA_host_key(blast_csv_path, tmp_path): assert all(len(a) == len(aln_out.align_obj[0]) for a in aln_out.align_obj) -@pytest.mark.skipif( - os.getenv("RUNNER_OS") == "macOS", - reason="Test failing on GHA runner, fine locally.", -) def test_MSA_keyword(blast_csv_path, tmp_path): blast_csv = pd.read_csv(blast_csv_path) alignment = Alignment(blast_csv, blast_csv["query"][0], tmp_path) @@ -84,10 +76,6 @@ def test_MSA_keyword(blast_csv_path, tmp_path): assert all(len(a) == len(aln_out.align_obj[0]) for a in aln_out.align_obj) -@pytest.mark.skipif( - os.getenv("RUNNER_OS") == "macOS", - reason="Test failing on GHA runner, fine locally.", -) def test_MSA_color_match(blast_csv_path, tmp_path): blast_csv = pd.read_csv(blast_csv_path) alignment = Alignment(blast_csv, blast_csv["query"][0], tmp_path) @@ -105,7 +93,6 @@ def test_MSA_color_match(blast_csv_path, tmp_path): assert aln_out.sucess -@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow on macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_seq_alignment_pre_calc(blast_xml_path, tmp_path): runner = CliRunner() @@ -126,7 +113,6 @@ def test_seq_alignment_pre_calc(blast_xml_path, tmp_path): assert click_success(result) -@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_seq_alignment_multimer(blast_xml_path, tmp_path): runner = CliRunner() diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py index c7e546da..2b7cf978 100644 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py +++ b/asapdiscovery-spectrum/asapdiscovery/spectrum/tests/test_struct_align.py @@ -77,7 +77,6 @@ def test_pymol_seq_align(protein_path, tmp_path): assert pse_out.exists() -@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow on macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_struct_alignment_single_pdb(blast_csv_path, protein_path, tmp_path): runner = CliRunner() @@ -101,7 +100,6 @@ def test_struct_alignment_single_pdb(blast_csv_path, protein_path, tmp_path): assert click_success(result) -@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_struct_alignment_one_chain( blast_csv_path, protein_path, protein_apo_path, tmp_path @@ -129,7 +127,6 @@ def test_struct_alignment_one_chain( assert click_success(result) -@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_struct_alignment_struct_dir( blast_csv_path, protein_path, structure_dir, tmp_path @@ -158,7 +155,6 @@ def test_struct_alignment_struct_dir( assert click_success(result) -@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_struct_alignment_cfold_dir(blast_csv_path, protein_path, cfold_dir, tmp_path): runner = CliRunner() @@ -187,7 +183,6 @@ def test_struct_alignment_cfold_dir(blast_csv_path, protein_path, cfold_dir, tmp assert click_success(result) -@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_fitness_alignment_pairwise(blast_csv_path, protein_path, tmp_path): runner = CliRunner() @@ -210,7 +205,6 @@ def test_fitness_alignment_pairwise(blast_csv_path, protein_path, tmp_path): assert click_success(result) -@pytest.mark.skipif(os.getenv("RUNNER_OS") == "macOS", reason="Slow in macOS") @pytest.mark.skipif(os.getenv("SKIP_EXPENSIVE_TESTS"), reason="Expensive tests skipped") def test_fitness_alignment_fasta( blast_csv_path, fasta_alignment_path, protein_path, protein_mers_path, tmp_path From dc7de592a4c2e109237d12b22a60e2dc8741c73e Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 17 Jun 2025 17:03:32 -0400 Subject: [PATCH 28/33] Remove fitness from docking workflows --- .../docking_workflows/large_scale_docking.py | 48 ------------------- .../docking_workflows/small_scale_docking.py | 46 ------------------ 2 files changed, 94 deletions(-) diff --git a/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/large_scale_docking.py b/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/large_scale_docking.py index 1d91053f..7febbb5e 100644 --- a/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/large_scale_docking.py +++ b/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/large_scale_docking.py @@ -39,7 +39,6 @@ ) from asapdiscovery.ml.models import ASAPMLModelRegistry from asapdiscovery.modeling.protein_prep import ProteinPrepper -from asapdiscovery.spectrum.fitness import target_has_fitness_data from asapdiscovery.workflows.docking_workflows.workflows import ( PosteraDockingWorkflowInputs, ) @@ -284,9 +283,6 @@ def large_scale_docking_workflow(inputs: LargeScaleDockingInputs): # add chemgauss4 scorer scorers = [ChemGauss4Scorer()] - if target_has_fitness_data(inputs.target): - logger.info("Target has fitness data, adding FINT scorer") - scorers.append(FINTScorer(target=inputs.target)) # load ml scorers if inputs.ml_score: @@ -353,46 +349,6 @@ def large_scale_docking_workflow(inputs: LargeScaleDockingInputs): how="outer", # preserves rows where there is no visualisation ) - # run html viz of target fitness to get web-ready vis of docked poses - if target_has_fitness_data(inputs.target): - logger.info("Running fitness HTML visualiser") - html_fitness_output_dir = output_dir / "fitness" - html_fitness_visualizer = HTMLVisualizer( - color_method=ColorMethod.fitness, - target=inputs.target, - output_dir=html_fitness_output_dir, - ref_chain=inputs.ref_chain, - active_site_chain=inputs.ref_chain, - ) - fitness_visualizations = html_fitness_visualizer.visualize( - results, - use_dask=inputs.use_dask, - dask_client=dask_client, - failure_mode=inputs.failure_mode, - backend=BackendType.DISK, - reconstruct_cls=docker.result_cls, - ) - - # duplicate target id column so we can join - fitness_visualizations[DockingResultCols.DOCKING_STRUCTURE_POSIT.value] = ( - fitness_visualizations[DockingResultCols.TARGET_ID.value] - ) - - # join the two dataframes on ligand_id, target_id and smiles - scores_df = scores_df.merge( - fitness_visualizations, - on=[ - DockingResultCols.LIGAND_ID.value, - DockingResultCols.DOCKING_STRUCTURE_POSIT.value, - DockingResultCols.SMILES.value, - ], - how="outer", # preserves rows where there is no fitness visualisation - ) - else: - logger.info( - f"Target {inputs.target} does not have fitness data, skipping fitness visualisation" - ) - logger.info("Filtering docking results") # filter for POSIT probability > 0.7 scores_df = scores_df[ @@ -535,10 +491,6 @@ def large_scale_docking_workflow(inputs: LargeScaleDockingInputs): ArtifactType.DOCKING_POSE_POSIT, ] - if target_has_fitness_data(inputs.target): - artifact_columns.append(DockingResultCols.HTML_PATH_FITNESS.value) - artifact_types.append(ArtifactType.DOCKING_POSE_FITNESS_POSIT) - # upload artifacts to S3 and link them to postera uploader = ManifoldArtifactUploader( target=inputs.target, diff --git a/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/small_scale_docking.py b/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/small_scale_docking.py index d9d080b6..914c979d 100644 --- a/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/small_scale_docking.py +++ b/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/small_scale_docking.py @@ -46,7 +46,6 @@ from asapdiscovery.ml.models import ASAPMLModelRegistry from asapdiscovery.modeling.protein_prep import ProteinPrepper from asapdiscovery.simulation.simulate import OpenMMPlatform, VanillaMDSimulator -from asapdiscovery.spectrum.fitness import target_has_fitness_data from asapdiscovery.workflows.docking_workflows.workflows import ( PosteraDockingWorkflowInputs, ) @@ -294,9 +293,6 @@ def small_scale_docking_workflow(inputs: SmallScaleDockingInputs): # add chemgauss4 scorer scorers = [ChemGauss4Scorer()] - if target_has_fitness_data(inputs.target): - logger.info("Target has fitness data, adding FINT scorer") - scorers.append(FINTScorer(target=inputs.target)) # load ml scorers if inputs.ml_score: @@ -392,45 +388,6 @@ def small_scale_docking_workflow(inputs: SmallScaleDockingInputs): how="outer", ) - if target_has_fitness_data(inputs.target): - logger.info("Running fitness HTML visualiser") - html_fitness_output_dir = output_dir / "fitness" - html_fitness_visualizer = HTMLVisualizer( - color_method=ColorMethod.fitness, - target=inputs.target, - output_dir=html_fitness_output_dir, - ref_chain=inputs.ref_chain, - active_site_chain=inputs.ref_chain, - ) - fitness_visualizations = html_fitness_visualizer.visualize( - results, - use_dask=inputs.use_dask, - dask_client=dask_client, - failure_mode=inputs.failure_mode, - backend=BackendType.DISK, - reconstruct_cls=docker.result_cls, - ) - - # duplicate target id column so we can join - fitness_visualizations[DockingResultCols.DOCKING_STRUCTURE_POSIT.value] = ( - fitness_visualizations[DockingResultCols.TARGET_ID.value] - ) - - # join the two dataframes on ligand_id, target_id and smiles - combined_df = combined_df.merge( - fitness_visualizations, - on=[ - DockingResultCols.LIGAND_ID.value, - DockingResultCols.DOCKING_STRUCTURE_POSIT.value, - DockingResultCols.SMILES.value, - ], - how="outer", - ) - else: - logger.info( - f"Not running fitness HTML visualiser because {inputs.target} does not have fitness data" - ) - # filter out clashes (chemgauss4 score > 0) combined_df = combined_df[combined_df[DockingResultCols.DOCKING_SCORE_POSIT] <= 0] @@ -611,9 +568,6 @@ def small_scale_docking_workflow(inputs: SmallScaleDockingInputs): ArtifactType.DOCKING_POSE_POSIT, ] - if target_has_fitness_data(inputs.target): - artifact_columns.append(DockingResultCols.HTML_PATH_FITNESS.value) - artifact_types.append(ArtifactType.DOCKING_POSE_FITNESS_POSIT) if inputs.md: artifact_columns.append(DockingResultCols.GIF_PATH.value) From d0971ec44959967848aae31888fa046c6fb207f2 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 17 Jun 2025 17:34:22 -0400 Subject: [PATCH 29/33] Remove fitness from dataviz --- .../asapdiscovery/dataviz/_html_blocks.py | 5 - .../asapdiscovery/dataviz/cli.py | 2 +- .../asapdiscovery/dataviz/html_viz.py | 304 +++--------------- .../asapdiscovery/dataviz/plip.py | 166 +--------- .../dataviz/tests/test_dataviz_cli.py | 3 +- .../dataviz/tests/test_html_viz.py | 25 +- 6 files changed, 56 insertions(+), 449 deletions(-) diff --git a/asapdiscovery-dataviz/asapdiscovery/dataviz/_html_blocks.py b/asapdiscovery-dataviz/asapdiscovery/dataviz/_html_blocks.py index 388e4e23..234fe94a 100644 --- a/asapdiscovery-dataviz/asapdiscovery/dataviz/_html_blocks.py +++ b/asapdiscovery-dataviz/asapdiscovery/dataviz/_html_blocks.py @@ -39,9 +39,4 @@ def get_orient(cls) -> str: protein.removeAllRepresentations(); protein.addRepresentation( 'surface', {color: pocket_scheme, sele: 'not ligand', opacity: 0.8, side: 'front', surfaceType: 'av'} ); protein.addRepresentation( 'ball+stick', {sele: 'ligand', opacity: 1, multipleBond: 'symmetric'} ); -""" - color_method_fitness = """\ - protein.removeAllRepresentations(); - protein.addRepresentation( 'surface', {color: pocket_scheme, sele: 'not ligand', opacity: 1, side: 'front', surfaceType: 'av'} ); - protein.addRepresentation( 'ball+stick', {sele: 'ligand', opacity: 1, multipleBond: 'symmetric'} ); """ diff --git a/asapdiscovery-dataviz/asapdiscovery/dataviz/cli.py b/asapdiscovery-dataviz/asapdiscovery/dataviz/cli.py index dc7e345b..d300f4d3 100644 --- a/asapdiscovery-dataviz/asapdiscovery/dataviz/cli.py +++ b/asapdiscovery-dataviz/asapdiscovery/dataviz/cli.py @@ -33,7 +33,7 @@ def visualization(): "--colour-method", default="subpockets", help="Coloring method", - type=click.Choice(["subpockets", "fitness"]), + type=str, ) @click.option("--align", is_flag=True, help="Align the protein to reference structure") @target diff --git a/asapdiscovery-dataviz/asapdiscovery/dataviz/html_viz.py b/asapdiscovery-dataviz/asapdiscovery/dataviz/html_viz.py index 613d5d38..a83eed99 100644 --- a/asapdiscovery-dataviz/asapdiscovery/dataviz/html_viz.py +++ b/asapdiscovery-dataviz/asapdiscovery/dataviz/html_viz.py @@ -21,7 +21,6 @@ ) from asapdiscovery.dataviz.plip import ( get_interactions_plip, - make_color_res_fitness, make_color_res_subpockets, ) from asapdiscovery.data.metadata.resources import active_site_chains, master_structures @@ -38,12 +37,6 @@ from asapdiscovery.docking.docking import DockingResult from asapdiscovery.docking.docking_data_validation import DockingResultCols from asapdiscovery.modeling.modeling import superpose_molecule # TODO: move to backend -from asapdiscovery.spectrum.fitness import ( - _FITNESS_DATA_FIT_THRESHOLD, - get_fitness_scores_bloom_by_target, - parse_fitness_json, - target_has_fitness_data, -) from multimethod import multimethod from pydantic.v1 import Field, root_validator @@ -52,7 +45,6 @@ class ColorMethod(str, Enum): subpockets = "subpockets" - fitness = "fitness" class HTMLVisualizer(VisualizerBase): @@ -69,7 +61,7 @@ class HTMLVisualizer(VisualizerBase): target : TargetTags Target to visualize poses for color_method : ColorMethod - Protein surface coloring method. Can be either by `subpockets` or `fitness` + Protein surface coloring method. Can `subpockets` debug : bool Whether to run in debug mode write_to_disk : bool @@ -84,7 +76,7 @@ class HTMLVisualizer(VisualizerBase): target: TargetTags = Field(..., description="Target to visualize poses for") color_method: ColorMethod = Field( ColorMethod.subpockets, - description="Protein surface coloring method. Can be either by `subpockets` or `fitness`", + description="Protein surface coloring method. Can be `subpockets`", ) debug: bool = Field(False, description="Whether to run in debug mode") write_to_disk: bool = Field( @@ -102,8 +94,6 @@ class HTMLVisualizer(VisualizerBase): active_site_chain: Optional[str] = Field( None, description="Mobile chain ID to align." ) - fitness_data: Optional[Any] - fitness_data_logoplots: Optional[Any] reference_protein: Optional[Any] @root_validator(pre=True) @@ -120,23 +110,10 @@ def check_and_set_chains(cls, values): def __init__(self, **kwargs): super().__init__(**kwargs) - if target_has_fitness_data(self.target): - self.fitness_data = parse_fitness_json(self.target) - self.fitness_data_logoplots = get_fitness_scores_bloom_by_target( - self.target - ) self.reference_protein = load_openeye_pdb(master_structures[self.target]) @root_validator @classmethod - def must_have_fitness_data(cls, values): - target = values.get("target") - color_method = values.get("color_method") - if color_method == ColorMethod.fitness and not target_has_fitness_data(target): - raise ValueError( - f"Attempting to color by fitness and {target} does not have fitness data, use `subpockets` instead." - ) - return values def get_tag_for_color_method(self): """ @@ -144,8 +121,6 @@ def get_tag_for_color_method(self): """ if self.color_method == ColorMethod.subpockets: return DockingResultCols.HTML_PATH_POSE.value - elif self.color_method == ColorMethod.fitness: - return DockingResultCols.HTML_PATH_FITNESS.value def get_color_dict(self, protein) -> dict: """ @@ -153,8 +128,10 @@ def get_color_dict(self, protein) -> dict: """ if self.color_method == "subpockets": return make_color_res_subpockets(protein, self.target) - elif self.color_method == "fitness": - return make_color_res_fitness(protein, self.target) + else: + raise ValueError( + f"Unknown color method: {self.color_method}, must be 'subpockets'" + ) @dask_vmap(["inputs"], has_failure_mode=True) @backend_wrapper("inputs") @@ -577,140 +554,49 @@ def html_pose_viz( with a.div(klass="box"): a.div(id="gldiv", style="width: 100vw; height: 100vh;") - # dropdowns. Need to make these different between fitness and subpocket views. - if self.color_method == "fitness": - a("") - with a.div(klass="dropdown"): - a.button(klass="dropbtn", _t="Surface coloration") - with a.div( - klass="dropdown-content", style="text-align: center" - ): - a.a( - href="#", - _t="Protein residue surfaces are colored by mutability:", - ) - with a.div(klass="dropdown-content"): - a.a( - href="#", - _t="⚪ : No amino acid substitutions tolerated", - ) - a.a( - href="#", - _t="🔴 : increasing tolerance for amino acid substitutions (increasing with 🔴 intensity)", - ) - a.a(href="#", _t="🟣 : No data for residue") - - a("") - with a.div(klass="dropdown_ctcs"): - a.button(klass="dropbtn", _t="Ligand-protein contacts") - with a.div( - klass="dropdown-content", style="text-align: center" - ): - a.a( - href="#", - _t="Ligand-protein contacts are shown as dashed lines colored by:", - ) - with a.div(klass="dropdown-content"): - a.a( - href="#", - _t="⬜ : Ligand contact is with amino acid side chain that has no tolerated substitutions", - ) - a.a( - href="#", - _t="🟩 : Ligand contact is with peptide backbone", - ) - a.a( - href="#", - _t="🟥 : Ligand contact is with amino acid side chain that has tolerated substitutions (increasing with 🔴 intensity)", - ) - a.a(href="#", _t="🟪 : No data for contacted residue") - - a("") - with a.div(klass="dropdown_lgplts"): - a.button(klass="dropbtn", _t="Logo Plots") - with a.div( - klass="dropdown-content", style="text-align: center" - ): - a.a( - href="#", - _t="Fitness logo plots are shown on hover of residue atoms:", - ) - with a.div(klass="dropdown-content"): - a.a( - href="#", - _t="Left: amino acids at this position that are consistent with virus viability. Letter heights are scaled to indicate
the fractions of the viable viral populations with the particular residue at this position", - ) - a.a( - href="#", - _t="Right: amino acids at this position that are present in the selected population at background frequencies,
and thus likely to be inconsistent with viral viability. Stop codons (*) can also be present in these populations
of unselected genomes", - ) - - a("") - a("") - for resi, _ in self.fitness_data.items(): - resnum, chain = resi.split("_") - # get the base64 for this residue in this chain. - for fit_type, base64_bj in self.make_logoplot_input( - resi - ).items(): - with a.div( - klass=f"logoplotbox_{fit_type}", - id=f"{fit_type}DIV_{resnum}_{chain}", - style="display:none", - ): - # add the base64 string while making some corrections. - a.img( - alt=f"{fit_type} residue logoplot", - src=str(base64_bj) - .replace("b'", "data:image/png;base64,") - .replace("'", ""), - ) - show_logoplot_insert = "showLogoPlots(atom.resi, atom.chain);" - hide_logoplot_insert = ( - "if (atom.chain){\n hideLogoPlots(atom.resi, atom.chain);\n }\n" - ) - else: - show_logoplot_insert = hide_logoplot_insert = "" - # drop-down buttons for subpocket view: - a("") - with a.div(klass="dropdown"): - a.button(klass="dropbtn", _t="Key (Surfaces)") - with a.div( - klass="dropdown-content", style="text-align: center" - ): - a.a( - href="#", - _t="Protein residue surfaces are colored by subpockets, see
notion -> asapdiscovery -> Computational Chemistry Core ->
Computational Chemsitry Core Reference Documents -> Canonical-views-of-target-structures", - ) - with a.div(klass="dropdown-content"): - a.a( - href="#", - _t="⚪ : Residue in chain with binding pocket, but not part of binding pocket", - ) - a.a( - href="#", - _t="⚫ : Residue not in chain with binding pocket", - ) - - a("") - with a.div(klass="dropdown_ctcs"): - a.button(klass="dropbtn", _t="Key (Contacts)") - with a.div( - klass="dropdown-content", style="text-align: center" - ): - a.a( - href="#", - _t="Ligand-protein contacts are shown as dashed lines colored as:", - ) - with a.div(klass="dropdown-content"): - a.a(href="#", _t="Gray : Hydrophobic interaction") - a.a(href="#", _t="Blue : Hydrogen bond") - a.a(href="#", _t="Lilac : Water bridge") - a.a(href="#", _t="Yellow : Salt bridge") - a.a(href="#", _t="Green : pi-stacking") - a.a(href="#", _t="Orange : pi-cation interaction") - a.a(href="#", _t="Light-green : Halogen bond") - a.a(href="#", _t="Purple : Metal complex") + # dropdowns. + + show_logoplot_insert = hide_logoplot_insert = "" + # drop-down buttons for subpocket view: + a("") + with a.div(klass="dropdown"): + a.button(klass="dropbtn", _t="Key (Surfaces)") + with a.div( + klass="dropdown-content", style="text-align: center" + ): + a.a( + href="#", + _t="Protein residue surfaces are colored by subpockets, see
notion -> asapdiscovery -> Computational Chemistry Core ->
Computational Chemsitry Core Reference Documents -> Canonical-views-of-target-structures", + ) + with a.div(klass="dropdown-content"): + a.a( + href="#", + _t="⚪ : Residue in chain with binding pocket, but not part of binding pocket", + ) + a.a( + href="#", + _t="⚫ : Residue not in chain with binding pocket", + ) + + a("") + with a.div(klass="dropdown_ctcs"): + a.button(klass="dropbtn", _t="Key (Contacts)") + with a.div( + klass="dropdown-content", style="text-align: center" + ): + a.a( + href="#", + _t="Ligand-protein contacts are shown as dashed lines colored as:", + ) + with a.div(klass="dropdown-content"): + a.a(href="#", _t="Gray : Hydrophobic interaction") + a.a(href="#", _t="Blue : Hydrogen bond") + a.a(href="#", _t="Lilac : Water bridge") + a.a(href="#", _t="Yellow : Salt bridge") + a.a(href="#", _t="Green : pi-stacking") + a.a(href="#", _t="Orange : pi-cation interaction") + a.a(href="#", _t="Light-green : Halogen bond") + a.a(href="#", _t="Purple : Metal complex") with a.script(): # function to show/hide the logoplots @@ -804,98 +690,6 @@ def html_pose_viz( return str(a) - def make_logoplot_input(self, resi) -> dict: - """ - given a residue number with underscored chain ID, get data for the fitness of all mutants for the residue. Use - LogoMaker to create a logoplot for both the fit and unfit mutants, return the base64 - string of the image. - """ - - # get just the fitness data for the queried residue index, at the right chain. - resi, chain = resi.split("_") - site_df_resi = self.fitness_data_logoplots[ - self.fitness_data_logoplots["site"] == int(resi) - ] - site_df = site_df_resi[site_df_resi["chain"] == chain] - # add the fitness threshold to normalize so that fit mutants end up in the left-hand logoplot. - site_df.loc[site_df.index, "fitness"] = site_df["fitness"] + abs( - _FITNESS_DATA_FIT_THRESHOLD[TargetVirusMap[self.target]] - ) - - # split the mutant data into fit/unfit. - site_df_fit = site_df[site_df["fitness"] > 0] - site_df_unfit = site_df[site_df["fitness"] < 0] - - if len(site_df_fit) == 0: - raise ValueError( - f"No fit mutants found for residue {resi} in chain {chain}. Are you sure the fitness threshold is set correctly? At least the wildtype residue should be fit." - ) - elif len(site_df_unfit) == 0: - warnings.warn( - f"Warning: no unfit residues found for residue {resi} in chain {chain}." - ) - # make a dataframe with a fake unfit mutant instead. - site_df_unfit = pd.DataFrame( - [ - { - "gene": site_df_fit["gene"].values[0], - "site": resi, - "mutant": "X", - "fitness": -0.00001, - "expected_count": 0, - "wildtype": site_df_fit["wildtype"].values[0], - "chain": chain, - } - ] - ) - - logoplot_base64s_dict = {} - for fit_type, fitness_df in zip(["fit", "unfit"], [site_df_fit, site_df_unfit]): - # pivot table to make into LogoMaker format - logoplot_df = pd.DataFrame( - [fitness_df["fitness"].values], columns=fitness_df["mutant"] - ) - - # hide a shockingly large number of prints from inside logomaker - with tempfile.TemporaryDirectory() as tmpdirname, HiddenPrint() as _: - import matplotlib - - matplotlib.use("agg") - for fit_type, fitness_df in zip( - ["fit", "unfit"], [site_df_fit, site_df_unfit] - ): - # pivot table to make into LogoMaker format - logoplot_df = pd.DataFrame( - [fitness_df["fitness"].values], columns=fitness_df["mutant"] - ) - # create Logo object - logomaker.Logo( - logoplot_df, - shade_below=0.5, - fade_below=0.5, - font_name="Sans Serif", - figsize=(3, 10), - color_scheme="dmslogo_funcgroup", - flip_below=False, - show_spines=True, - ) - - plt.xticks([]) - plt.yticks([]) - - # we could get base64 from buffer, but easier to write as tmp and read back as bas64. - plt.savefig( - f"{tmpdirname}/logoplot.png", - bbox_inches="tight", - pad_inches=0, - dpi=50, - ) - plt.close() # prevent matplotlib from freaking out due to large volume of figures. - with open(f"{tmpdirname}/logoplot.png", "rb") as f: - logoplot_base64s_dict[fit_type] = base64.b64encode(f.read()) - - return logoplot_base64s_dict - @staticmethod def write_html(html, path) -> None: """ diff --git a/asapdiscovery-dataviz/asapdiscovery/dataviz/plip.py b/asapdiscovery-dataviz/asapdiscovery/dataviz/plip.py index 18b207fc..0e5d6349 100644 --- a/asapdiscovery-dataviz/asapdiscovery/dataviz/plip.py +++ b/asapdiscovery-dataviz/asapdiscovery/dataviz/plip.py @@ -13,10 +13,7 @@ oechem, save_openeye_pdb, ) -from asapdiscovery.data.metadata.resources import FINTSCORE_PARAMETERS -from asapdiscovery.data.services.postera.manifold_data_validation import TargetTags from asapdiscovery.dataviz._gif_blocks import GIFBlockData -from asapdiscovery.spectrum.fitness import parse_fitness_json, target_has_fitness_data logger = logging.getLogger(__name__) @@ -56,55 +53,6 @@ def make_color_res_subpockets(protein, target) -> dict[str, str]: return color_res_dict -def make_color_res_fitness(protein, target) -> dict[str, str]: - """ - Based on fitness coloring, creates a dict where keys are colors, values are residue numbers. - """ - - # get a list of all residue numbers of the protein. - protein_residues = [ - oechem.OEAtomGetResidue(atom).GetResidueNumber() for atom in protein.GetAtoms() - ] - protein_chainIDs = [ - oechem.OEAtomGetResidue(atom).GetChainID() for atom in protein.GetAtoms() - ] - - hex_color_codes = [ - "#ffffff", - "#ff9e83", - "#ff8a6c", - "#ff7454", - "#ff5c3d", - "#ff3f25", - "#ff0707", - ] - - color_res_dict = {} - json_data = parse_fitness_json(target) - for res_num, chain in set(zip(protein_residues, protein_chainIDs)): - try: - # color residue white->red depending on fitness value. - color_index_to_grab = json_data[f"{res_num}_{chain}"] - try: - color = hex_color_codes[color_index_to_grab] - except IndexError: - # insane residue that has tons of fit mutants; just assign the darkest red. - color = hex_color_codes[-1] - if color not in color_res_dict: - color_res_dict[color] = [f"{res_num}_{chain}"] - else: - color_res_dict[color].append(f"{res_num}_{chain}") - except KeyError: - # fitness data is missing for this residue, color blue instead. - color = "#642df0" - if color not in color_res_dict: - color_res_dict[color] = [f"{res_num}_{chain}"] - else: - color_res_dict[color].append(f"{res_num}_{chain}") - - return color_res_dict - - def get_interaction_color(intn_type) -> str: """ Generated using PLIP docs; colors match PyMol interaction colors. See @@ -161,43 +109,15 @@ def is_backbone_residue(protein, x, y, z) -> bool: return False -def get_interaction_fitness_color(plip_xml_dict, protein, target) -> str: - """ - Get fitness color for a residue. If the interaction is with a backbone atom on - the residue, color it green. - """ - # first get the fitness color of the residue the interaction hits, this - # can be white->red or blue if fitness data is missing. - intn_color = None - for fitness_color, res_ids in make_color_res_fitness(protein, target).items(): - if f"{plip_xml_dict['resnr']}_{plip_xml_dict['reschain']}" in res_ids: - intn_color = fitness_color - break - - # overwrite the interaction as green if it hits a backbone atom. - if is_backbone_residue( - protein, - plip_xml_dict["protcoo"]["x"], - plip_xml_dict["protcoo"]["y"], - plip_xml_dict["protcoo"]["z"], - ): - intn_color = "#008000" - - return intn_color - - def build_interaction_dict( - plip_xml_dict, intn_counter, intn_type, color_method, protein, target + plip_xml_dict, intn_counter, intn_type, ): """ Parses a PLIP interaction dict and builds the dict key values needed for 3DMol. """ k = f"{intn_counter}_{plip_xml_dict['restype']}{plip_xml_dict['resnr']}.{plip_xml_dict['reschain']}" - if color_method == "fitness": - intn_color = get_interaction_fitness_color(plip_xml_dict, protein, target) - else: - intn_color = get_interaction_color(intn_type) + intn_color = get_interaction_color(intn_type) v = { "lig_at_x": plip_xml_dict["ligcoo"]["x"], "lig_at_y": plip_xml_dict["ligcoo"]["y"], @@ -211,7 +131,7 @@ def build_interaction_dict( return k, v -def get_interactions_plip(protein, pose, color_method, target) -> dict: +def get_interactions_plip(protein, pose) -> dict: """ Get protein-ligand interactions according to PLIP. @@ -261,9 +181,6 @@ def get_interactions_plip(protein, pose, color_method, target) -> dict: intn_data_i, intn_counter, intn_type, - color_method, - protein, - target, ) intn_dict[k] = v intn_counter += 1 @@ -273,85 +190,8 @@ def get_interactions_plip(protein, pose, color_method, target) -> dict: intn_data, intn_counter, intn_type, - color_method, - protein, - target, ) intn_dict[k] = v intn_counter += 1 return intn_dict - - -# this should be placed around that area as well, but FINTscore should be added to docking scores by default -def compute_fint_score( - protein: oechem.OEMol, pose: oechem.OEMol, target: TargetTags -) -> tuple[float, float]: - """ - Compute the Fitness Interaction Score (FINTscore) given a dict with interactions generated by PLIP. - - Parameters - ---------- - protein: oechem.OEMol - Protein molecule - pose: oechem.OEMol - Pose molecule - target: str - Target name - - - Returns - ---------- - intn_score: float - Score based purely on interactions, without penalties applied - fint_score: float - FINTscore which is computed as the `intn_score` with penalties applied - """ - if not target_has_fitness_data(target): - raise ValueError( - f"Target {target} does not have fitness data, cannot compute FINTscore." - ) - - # read YAML file that contains settings for rewards/penalties of interaction types. - fintscore_parameters = yaml.safe_load(Path(FINTSCORE_PARAMETERS).read_text()) - - # set empty parameters to add to when iterating over interactions. - penalty_multipliers = 1 - reward_multipliers = 1 - intn_score_bucket = [] - - # iterate over each interaction that was found. - intn_dict = get_interactions_plip(protein, pose, "fitness", target) - - for _, data in intn_dict.items(): - # if the interaction is with backbone, add a reward to the score. - if data["color"] == "#008000": - reward_multipliers += 1 - - # if the interaction is with a residue that is shown to be able to mutate, add a penalty to the score. - if data["color"] in fintscore_parameters.keys(): - penalty_multipliers += fintscore_parameters[data["color"]] - - # compute this interaction's score (set in metadata yaml). - intn_score_bucket.append(fintscore_parameters[data["type"]]) - - # simply compute the mean score, will end up being between 0.5 and 1.0, typically. - # we need to take the mean because we don't want a compound with many interactions being favored by this score. - intn_score = np.mean(intn_score_bucket) - - # now compute the FINTscore by applying the reward/penalty correction terms. - # this follows FINT_{score} = INT_{score} * (REWARD*N_{backbone}) * PENALTY^{N_{mutable}}, - # where PENALTY <= 1.0 <= REWARD. - fint_score = ( - intn_score - * reward_multipliers - * fintscore_parameters["backbone_reward_multiplier"] - * fintscore_parameters["mutating_intn_penalty_multiplier"] - ** penalty_multipliers - ) - - # finally, in some cases with lots of reward the FINTscore can shoot over 1.0; then just set as 1.0. - if fint_score > 1.0: - fint_score = 1.0 - - return intn_score, fint_score diff --git a/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_dataviz_cli.py b/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_dataviz_cli.py index 031d3dd5..69bd0edd 100644 --- a/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_dataviz_cli.py +++ b/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_dataviz_cli.py @@ -14,14 +14,13 @@ def click_success(result): @pytest.mark.parametrize("use_dask", [True, False]) -@pytest.mark.parametrize("color_method", ["subpockets", "fitness"]) @pytest.mark.parametrize("align", [True, False]) def test_viz_cli(tmp_path, pose, protein, use_dask, color_method, align): runner = CliRunner() args = [ "pose-html", "--colour-method", - color_method, + "subpockets", "--target", "SARS-CoV-2-Mpro", "--ligands", diff --git a/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_html_viz.py b/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_html_viz.py index 63f99051..39d0fb50 100644 --- a/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_html_viz.py +++ b/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_html_viz.py @@ -35,36 +35,16 @@ def test_html_viz_subpockets_in_mem( assert len(vizs) == 1 -@pytest.mark.parametrize("use_dask", [True, False]) -@pytest.mark.parametrize("align", [True, False]) -@pytest.mark.parametrize("write_to_disk", [True, False]) -def test_html_viz_fitness_in_mem( - docking_results_in_memory, use_dask, align, write_to_disk, tmp_path -): - html_viz = HTMLVisualizer( - target="SARS-CoV-2-Mpro", - output_dir=tmp_path, - colour_method="fitness", - align=align, - write_to_disk=write_to_disk, - ) - vizs = html_viz.visualize( - inputs=docking_results_in_memory, use_dask=use_dask, backend="in-memory" - ) - assert len(vizs) == 1 - - @pytest.mark.parametrize("use_dask", [True, False]) @pytest.mark.parametrize("write_to_disk", [True, False]) @pytest.mark.parametrize("align", [True, False]) -@pytest.mark.parametrize("color_method", ["fitness", "subpockets"]) def test_html_viz_from_pdb_file( use_dask, tmp_path, protein, write_to_disk, align, color_method ): html_viz = HTMLVisualizer( target="SARS-CoV-2-Mpro", output_dir=tmp_path, - color_method=color_method, + color_method="subpockets", align=align, write_to_disk=write_to_disk, ) @@ -75,7 +55,6 @@ def test_html_viz_from_pdb_file( @pytest.mark.parametrize("use_dask", [True, False]) @pytest.mark.parametrize("write_to_disk", [True, False]) @pytest.mark.parametrize("align", [True, False]) -@pytest.mark.parametrize("color_method", ["fitness", "subpockets"]) @pytest.mark.parametrize("outpaths", [["my_sub_path/viz.html"], None]) def test_html_viz_from_complex( use_dask, tmp_path, protein, write_to_disk, align, color_method, outpaths @@ -83,7 +62,7 @@ def test_html_viz_from_complex( html_viz = HTMLVisualizer( target="SARS-CoV-2-Mpro", output_dir=tmp_path, - color_method=color_method, + color_method="subpockets", align=align, write_to_disk=write_to_disk, ) From 0a4ac3a7eb5f10634292a0f50affd81bb1e01f45 Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 17 Jun 2025 17:40:27 -0400 Subject: [PATCH 30/33] Remove FINT scorer --- .../asapdiscovery/docking/scorer.py | 103 +----------------- .../docking/tests/test_scorers.py | 13 --- .../docking_workflows/large_scale_docking.py | 1 - .../docking_workflows/small_scale_docking.py | 1 - 4 files changed, 2 insertions(+), 116 deletions(-) diff --git a/asapdiscovery-docking/asapdiscovery/docking/scorer.py b/asapdiscovery-docking/asapdiscovery/docking/scorer.py index dc60b2dc..dfa758c0 100644 --- a/asapdiscovery-docking/asapdiscovery/docking/scorer.py +++ b/asapdiscovery-docking/asapdiscovery/docking/scorer.py @@ -10,7 +10,6 @@ import numpy as np import pandas as pd from asapdiscovery.data.backend.openeye import oedocking, oemol_to_pdb_string -from asapdiscovery.dataviz.plip import compute_fint_score from asapdiscovery.data.schema.complex import Complex from asapdiscovery.data.schema.ligand import Ligand, LigandIdentifiers from asapdiscovery.data.schema.target import TargetIdentifiers @@ -25,10 +24,9 @@ from asapdiscovery.docking.docking_data_validation import DockingResultCols from asapdiscovery.ml.inference import InferenceBase, get_inference_cls_from_model_type from asapdiscovery.ml.models import MLModelSpecBase -from asapdiscovery.spectrum.fitness import target_has_fitness_data from mtenn.config import ModelType from multimethod import multimethod -from pydantic.v1 import BaseModel, Field, validator +from pydantic.v1 import BaseModel, Field logger = logging.getLogger(__name__) @@ -450,104 +448,7 @@ def _dispatch(self, inputs: list[Path], **kwargs) -> list[Score]: for p in inputs ] return self._dispatch(complexes) - - -class FINTScorer(ScorerBase): - """ - Score using Fitness Interaction Score - - Overloaded to accept DockingResults, Complexes, or Paths to PDB files. - """ - - score_type: ScoreType = Field(ScoreType.FINT, description="Type of score") - units: ClassVar[ScoreUnits.arbitrary] = ScoreUnits.arbitrary - target: TargetTags = Field(..., description="Which target to use for scoring") - - @validator("target") - @classmethod - def validate_target(cls, v): - if not target_has_fitness_data(v): - raise ValueError( - "target does not have fitness data so cannot use FINTScorer" - ) - return v - - @dask_vmap(["inputs"]) - @backend_wrapper("inputs") - def _score( - self, - inputs: Union[list[DockingResult], list[Complex], list[Path]], - return_for_disk_backend: bool = False, - **kwargs, - ) -> list[Score]: - """ - Score the inputs, dispatching based on type. - """ - return self._dispatch( - inputs, return_for_disk_backend=return_for_disk_backend, **kwargs - ) - - @multimethod - def _dispatch( - self, - inputs: list[DockingResult], - return_for_disk_backend: bool = False, - **kwargs, - ) -> list[Score]: - """ - Dispatch for DockingResults - """ - results = [] - for inp in inputs: - _, fint_score = compute_fint_score( - inp.to_protein(), inp.posed_ligand.to_oemol(), self.target - ) - - sc = Score.from_score_and_docking_result( - fint_score, self.score_type, self.units, inp - ) - # overwrite the input with the path to the file - if return_for_disk_backend: - sc.input = _get_disk_path_from_docking_result(inp) - - results.append(sc) - - return results - - @_dispatch.register - def _dispatch(self, inputs: list[Complex], **kwargs): - """ - Dispatch for Complexes - """ - results = [] - for inp in inputs: - _, fint_score = compute_fint_score( - inp.target.to_oemol(), inp.ligand.to_oemol(), self.target - ) - results.append( - Score.from_score_and_complex( - fint_score, self.score_type, self.units, inp - ) - ) - return results - - @_dispatch.register - def _dispatch(self, inputs: list[Path], **kwargs): - """ - Dispatch for PDB files from disk - """ - # assuming reading PDB files from disk - complexes = [ - Complex.from_pdb( - p, - ligand_kwargs={"compound_name": f"{p.stem}_ligand"}, - target_kwargs={"target_name": f"{p.stem}_target"}, - ) - for p in inputs - ] - - return self._dispatch(complexes, **kwargs) - + # keep track of all the ml scorers _ml_scorer_classes_meta = [] diff --git a/asapdiscovery-docking/asapdiscovery/docking/tests/test_scorers.py b/asapdiscovery-docking/asapdiscovery/docking/tests/test_scorers.py index 3de820fa..3dac3b96 100644 --- a/asapdiscovery-docking/asapdiscovery/docking/tests/test_scorers.py +++ b/asapdiscovery-docking/asapdiscovery/docking/tests/test_scorers.py @@ -2,7 +2,6 @@ from asapdiscovery.docking.scorer import ( ChemGauss4Scorer, E3NNScorer, - FINTScorer, GATScorer, MetaScorer, SchnetScorer, @@ -82,15 +81,3 @@ def test_meta_scorer_df(results_multi): scores = scorer.score(results_multi, return_df=True) assert len(scores) == 2 # 3 scorers for each of 2 inputs - - -@pytest.mark.parametrize( - "data_fixture", ["results_simple_nolist", "complex_simple", "pdb_simple"] -) -@pytest.mark.parametrize("return_df", [True, False]) -@pytest.mark.parametrize("use_dask", [True, False]) -def test_FINT_scorer(use_dask, return_df, data_fixture, request): - data = request.getfixturevalue(data_fixture) - scorer = FINTScorer(target="SARS-CoV-2-Mpro") - scores = scorer.score([data], use_dask=use_dask, return_df=return_df) - assert len(scores) == 1 diff --git a/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/large_scale_docking.py b/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/large_scale_docking.py index 7febbb5e..c1eed2de 100644 --- a/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/large_scale_docking.py +++ b/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/large_scale_docking.py @@ -33,7 +33,6 @@ from asapdiscovery.docking.openeye import POSITDocker from asapdiscovery.docking.scorer import ( ChemGauss4Scorer, - FINTScorer, MetaScorer, MLModelScorer, ) diff --git a/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/small_scale_docking.py b/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/small_scale_docking.py index 914c979d..66030090 100644 --- a/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/small_scale_docking.py +++ b/asapdiscovery-workflows/asapdiscovery/workflows/docking_workflows/small_scale_docking.py @@ -39,7 +39,6 @@ from asapdiscovery.docking.openeye import POSITDocker from asapdiscovery.docking.scorer import ( ChemGauss4Scorer, - FINTScorer, MetaScorer, MLModelScorer, ) From 56fddd4b4817cf390a04e36c641db87fbfb62d1b Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 17 Jun 2025 17:56:36 -0400 Subject: [PATCH 31/33] Delete fitness file --- .../asapdiscovery/spectrum/fitness.py | 293 ------------------ 1 file changed, 293 deletions(-) delete mode 100644 asapdiscovery-spectrum/asapdiscovery/spectrum/fitness.py diff --git a/asapdiscovery-spectrum/asapdiscovery/spectrum/fitness.py b/asapdiscovery-spectrum/asapdiscovery/spectrum/fitness.py deleted file mode 100644 index fe86bc54..00000000 --- a/asapdiscovery-spectrum/asapdiscovery/spectrum/fitness.py +++ /dev/null @@ -1,293 +0,0 @@ -import json - -import numpy as np -import pandas as pd -from asapdiscovery.data.metadata.resources import ( - SARS_CoV_2_fitness_data, - ZIKV_NS2B_NS3pro_fitness_data, - ZIKV_RdRppro_fitness_data, - targets_with_fitness_data, -) -from asapdiscovery.data.services.postera.manifold_data_validation import ( - TargetTags, - TargetVirusMap, - VirusTags, -) - -_TARGET_TO_GENE = { # contains some entries for finding targets when subselecting a genome-wide fitness result. - TargetTags("SARS-CoV-2-Mpro").value: "nsp5 (Mpro)", - TargetTags("SARS-CoV-2-Mac1").value: "nsp3", - TargetTags("SARS-CoV-2-N-protein").value: "N", -} - -_TARGET_TO_FITNESS_DATA = { # points to the vendored fitness data. - TargetTags("SARS-CoV-2-Mpro").value: SARS_CoV_2_fitness_data, - TargetTags("SARS-CoV-2-Mac1").value: SARS_CoV_2_fitness_data, - TargetTags("SARS-CoV-2-N-protein").value: SARS_CoV_2_fitness_data, - TargetTags("ZIKV-NS2B-NS3pro").value: ZIKV_NS2B_NS3pro_fitness_data, - TargetTags("ZIKV-RdRppro").value: ZIKV_RdRppro_fitness_data, -} - -_FITNESS_DATA_IS_CROSSGENOME = { # sets whether the fitness data we have for this virus is the whole genome or a single target. - VirusTags("SARS-CoV-2").value: True, - VirusTags("ZIKV").value: False, -} - -_FITNESS_DATA_FIT_THRESHOLD = { # sets threshold at which a mutant is considered 'fit' for the specific fitness experiment. Directed by Bloom et al. - VirusTags("SARS-CoV-2").value: -1.0, - VirusTags("ZIKV").value: -1.0, # this is OK for both NS2B-NS3pro and RdRppro -} - - -def target_has_fitness_data(target: TargetTags) -> bool: - return target in targets_with_fitness_data - - -def bloom_abstraction(fitness_scores_this_site: dict, threshold: float) -> int: - """ - Applies prescribed abstraction of how mutable a residue is given fitness data. Although the mean fitness - was used at first, the current (2023.08.08) prescribed method is as follows (by Bloom et al): - > something like “what is the number of mutations at a site that are reasonably well tolerated.” You could do this as something like number (or fraction) of mutations at a site that have a score >= -1 (that is probably a reasonable cutoff), using -1 as a cutoff where mutations start to cross from “highly deleterious” to “conceivably tolerated.” - - Parameters - ---------- - fitness_scores_this_site: dict - Dictionary containing fitness scores for a single site - threshold: float - fitness value to use as minimum value threshold to treat a mutation as acceptably fit. - Returns - ------- - num_tolerated_mutations: int - - """ - tolerated_mutations = [ - val for val in fitness_scores_this_site["fitness"] if val >= threshold - ] - return len(tolerated_mutations) - - -def apply_bloom_abstraction(fitness_dataframe: pd.DataFrame, threshold: float) -> dict: - """ - Read a pandas DF containing fitness data parsed from a JSON in .parse_fitness_json() and return - a processed dictionary with averaged fitness scores per residue. This is the current recommended - method to get to a single value per residue. This function can be extended when the recommendation - changes. - - Parameters - ---------- - fitness_dataframe: pd.DataFrame - DataFrame containing columns [gene, site, mutant, fitness, expected_count, wildtype] - threshold: float - fitness value to use as minimum value threshold to treat a mutation as acceptably fit. - Returns - ------- - fitness_dict : dict - Dictionary where keys are residue indices underscored with chain IDs, keys are: [ - mean_fitness, - wildtype_residue, - most fit mutation, - least fit mutation, - total count (~confidence) - ] - """ - # add this column in case we're pulling in an experiment that has different data. We need to find - # a good way of dealing with all this data coming from different labs. See Issue #649 - if "expected_count" not in fitness_dataframe.columns: - fitness_dataframe["expected_count"] = 0 - - fitness_dict = {} - for (idx, chain), site_df in fitness_dataframe.groupby(by=["site", "chain"]): - # remove wild type fitness score (this is always 0) - fitness_scores_this_site = site_df[site_df["fitness"] != 0] - - # add all values to a dict - fitness_dict[f"{idx}_{chain}"] = [ - bloom_abstraction(fitness_scores_this_site, threshold), - fitness_scores_this_site["wildtype"].values[0], # wildtype residue - fitness_scores_this_site.sort_values(by="fitness")["mutant"].values[ - -1 - ], # most fit mutation - fitness_scores_this_site.sort_values(by="fitness")["mutant"].values[ - 0 - ], # least fit mutation - np.sum(fitness_scores_this_site["expected_count"].values), # total count - ] - return fitness_dict - - -def normalize_fitness(fitness_df_abstract: pd.DataFrame) -> pd.DataFrame: - """ - Read a pandas DF containing fitness data and normalizes values to 0-1. Normalization is as MinMax: - - fitness: 0-100 ranges from non-fit to most fit (i.e., >>100 would mean residue is highly mutable). - - confidence: 0-1 ranges from least confident to most confident. - - Parameters - ---------- - fitness_df_abstract: pd.DataFrame - Dataframe containing per-residue fitness data. - - Returns - ------- - fitness_df_abstract: pd.DataFrame - Dataframe containing per-residue fitness data normalized. - """ - return fitness_df_abstract - - # can reactivate below as required - return the above makes fitness categorical from 1 to n, where - # n = number of fit mutants - fitness_df_abstract["fitness"] = ( - (fitness_df_abstract["fitness"] - fitness_df_abstract["fitness"].min()) - / (fitness_df_abstract["fitness"].max() - fitness_df_abstract["fitness"].min()) - * 100 - ) - - fitness_df_abstract["confidence"] = ( - fitness_df_abstract["confidence"] - fitness_df_abstract["confidence"].min() - ) / ( - fitness_df_abstract["confidence"].max() - - fitness_df_abstract["confidence"].min() - ) - - return fitness_df_abstract - - -def parse_fitness_json(target: TargetTags) -> pd.DataFrame: - """ - Read a per-aa fitness JSON's specified target into a pandas DF. - - Parameters - ---------- - target: str - Specifies the target and virus, conforming to asapdiscovery.data.postera.manifold_data_validation.TargetTags - - Returns - ------- - fitness_df_abstract : pandas DataFrame - Dataframe where indices are residue numbers, columns are: - "fitness" -> normalized fitness (0 is not mutable, 1 is highly mutable) - "wildtype_residue" - "most_fit_mutation" - "least_fit_mutation" - "confidence" -> normalized confidence (0 is not confident, 1 is highly confident) - """ - if target not in TargetTags.get_values(): - raise ValueError( - f"Specified target is not valid, must be one of: {TargetTags.get_values()}" - ) - - if not target_has_fitness_data(target): - raise NotImplementedError( - f"Fitness data not yet available for {target}. Add to metadata if/when available." - ) - - fitness_scores_bloom = get_fitness_scores_bloom_by_target(target) - - threshold = _FITNESS_DATA_FIT_THRESHOLD[TargetVirusMap[target]] - - # now apply the abstraction currently recommended by Bloom et al to get to a single float per residue. - fitness_dict_abstract = apply_bloom_abstraction(fitness_scores_bloom, threshold) - - fitness_df_abstract = pd.DataFrame.from_dict( - fitness_dict_abstract, - orient="index", - columns=[ - "fitness", - "wildtype_residue", - "most_fit_mutation", - "least_fit_mutation", - "confidence", - ], - ) - fitness_df_abstract.index.name = "residue" - - # normalize fitness and confidence values to 0-1 for easier parsing by visualizers downstream and return df. - # can instead return DF if ever we need to provide more info (top/worst mutation, confidence etc). - fitness_df_abstract = normalize_fitness(fitness_df_abstract) - return dict(zip(fitness_df_abstract.index, fitness_df_abstract["fitness"])) - - -def get_fitness_scores_bloom_by_target(target: TargetTags) -> pd.DataFrame: - # find the virus that corresponds to the target - virus = TargetVirusMap[target] - # find the fitness data that corresponds to the virus - fitness_data = _TARGET_TO_FITNESS_DATA[target] - # read the fitness data into a dataframe - with open(fitness_data) as f: - data = json.load(f) - if "data" in data.keys(): - # this is SARS-CoV-2 cross-genome phylo data - can directly grab 'data' key from json. - data = data["data"] - fitness_scores_bloom = pd.DataFrame(data) - elif "ZIKV NS2B-NS3 (Closed)" in data.keys(): - # this is ZIKV NS2B-NS3 DMS data - need to grab data differently from json. - data = data["ZIKV NS2B-NS3 (Closed)"]["mut_metric_df"] - fitness_scores_bloom = pd.DataFrame(data).rename( - columns={"reference_site": "site", "Log2(Effect)": "fitness"} - ) - - if _FITNESS_DATA_IS_CROSSGENOME[virus]: - # now get the target-specific entries. Need to do because the phylo data is cross-genome. - fitness_scores_bloom = fitness_scores_bloom[ - fitness_scores_bloom["gene"] == _TARGET_TO_GENE[target] - ] - else: - pass # no need to subselect - - # post-processing for specific targets - # TODO: replace all the below by a more intelligent + robust alignment algorithm. - if target == "SARS-CoV-2-Mac1": - # need to subselect from nsp3 multidomain to get just Mac1. See https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7113668/ - fitness_scores_bloom = fitness_scores_bloom[ - fitness_scores_bloom["site"].between(209, 372) - ] - fitness_scores_bloom["site"] -= 204 # PDB starts at resindex 5 - fitness_scores_bloom["chain"] = "A" - - elif target == "SARS-CoV-2-Mpro": - fitness_scores_bloom["chain"] = "A" - elif target == "SARS-CoV-2-N-protein": - # For N-protein, we want to show both monomers in the dimer because they are inter-locked and ligands may bind the interface, - # so can't get away with showing one of the monomers as blue. We'll make separate rows in the data for each chain. - # first double the DF. - doubled_df = pd.concat([fitness_scores_bloom] * 2).reset_index() - - # now add chain A/C to the first/second half of the doubled DF. - doubled_df.loc[: len(fitness_scores_bloom), "chain"] = "A" - doubled_df.loc[len(fitness_scores_bloom) :, "chain"] = "C" - if not len(doubled_df[doubled_df["chain"] == "A"].values) == len( - doubled_df[doubled_df["chain"] == "C"].values - ): - raise ValueError( - "Chain lengths between chains A/C are not equal - unable to naively duplicate fitness data across; please debug." - ) - else: - fitness_scores_bloom = doubled_df - elif target == "ZIKV-NS2B-NS3pro": - # cursed. TODO: replace this with an auto-align. - ns2b_section = fitness_scores_bloom[ - fitness_scores_bloom["site"].str.contains("NS2B") - ] - ns2b_section.loc[ns2b_section.index, "site"] = [ - int(site.replace("(NS2B)", "")) for site in ns2b_section["site"].values - ] - ns2b_section = ns2b_section[ns2b_section["site"].between(46, 89)] - - # tag NS2B as chain A - ns2b_section["chain"] = "A" - - # repeat for NS3 - ns3_section = fitness_scores_bloom[ - fitness_scores_bloom["site"].str.contains("NS3") - ] - ns3_section.loc[ns3_section.index, "site"] = [ - int(site.replace("(NS3)", "")) for site in ns3_section["site"].values - ] - ns3_section = ns3_section[ns3_section["site"].between(10, 177)] - - # tag NS3 as chain B - ns3_section["chain"] = "B" - - # then add back together and treat as normal downstream. - fitness_scores_bloom = pd.concat([ns2b_section, ns3_section]) - - return fitness_scores_bloom From fb4b818fe7c55a6496436fd55114a2b9c25135ca Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 17 Jun 2025 18:00:37 -0400 Subject: [PATCH 32/33] Get rid of FINT environment vars --- .../asapdiscovery/data/metadata/resources.py | 25 ------------------- .../docking/docking_data_validation.py | 2 -- .../asapdiscovery/docking/scorer.py | 2 -- 3 files changed, 29 deletions(-) diff --git a/asapdiscovery-data/asapdiscovery/data/metadata/resources.py b/asapdiscovery-data/asapdiscovery/data/metadata/resources.py index 6eb687d8..afa1de93 100644 --- a/asapdiscovery-data/asapdiscovery/data/metadata/resources.py +++ b/asapdiscovery-data/asapdiscovery/data/metadata/resources.py @@ -56,27 +56,6 @@ TargetTags("EV-D68-Capsid").value: EV_D68_Capsid_SEQRES, } -# Fitness data in JSON format -SARS_CoV_2_fitness_data = pkg_resources.resource_filename( - __name__, "aa_fitness_sars_cov_2.json" -) - -ZIKV_NS2B_NS3pro_fitness_data = pkg_resources.resource_filename( - __name__, "aa_fitness_zikv_ns2b3.json" -) - -ZIKV_RdRppro_fitness_data = pkg_resources.resource_filename( - __name__, "aa_fitness_zikv_rdrppro.json" -) - -targets_with_fitness_data = [ - TargetTags("SARS-CoV-2-Mpro"), - TargetTags("SARS-CoV-2-Mac1"), - TargetTags("SARS-CoV-2-N-protein"), - TargetTags("ZIKV-NS2B-NS3pro"), - TargetTags("ZIKV-RdRppro"), -] - # Reference PDB files to align targets to for consistent dataviz master_structures = { "SARS-CoV-2-Mpro": pkg_resources.resource_filename( @@ -137,7 +116,3 @@ "EV-D68-Capsid": "A", } - -FINTSCORE_PARAMETERS = pkg_resources.resource_filename( - __name__, "fintscore_parameters.yaml" -) diff --git a/asapdiscovery-docking/asapdiscovery/docking/docking_data_validation.py b/asapdiscovery-docking/asapdiscovery/docking/docking_data_validation.py index bef7c5a0..bbf6965c 100644 --- a/asapdiscovery-docking/asapdiscovery/docking/docking_data_validation.py +++ b/asapdiscovery-docking/asapdiscovery/docking/docking_data_validation.py @@ -6,7 +6,6 @@ class DockingResultCols(str, Enum): DOCKING_CONFIDENCE_POSIT = "docking-confidence-POSIT" # postera DOCKING_SCORE_POSIT = "docking-score-POSIT" # postera DOCKING_STRUCTURE_POSIT = "docking-structure-POSIT" # postera - FITNESS_SCORE_FINT = "fitness-score-FINT" # postera DOCKING_HIT = "docking-hit" # postera SMILES = "SMILES" # postera INCHIKEY = "INCHIKEY" # postera @@ -18,7 +17,6 @@ class DockingResultCols(str, Enum): LIGAND_ID = "ligand_id" TARGET_ID = "target_id" HTML_PATH_POSE = "html_path_pose" - HTML_PATH_FITNESS = "html_path_fitness" GIF_PATH = "gif_path" MD_PATH_TRAJ = "md_path_traj" MD_PATH_MIN_PDB = "md_path_min_pdb" diff --git a/asapdiscovery-docking/asapdiscovery/docking/scorer.py b/asapdiscovery-docking/asapdiscovery/docking/scorer.py index dfa758c0..9faad4ae 100644 --- a/asapdiscovery-docking/asapdiscovery/docking/scorer.py +++ b/asapdiscovery-docking/asapdiscovery/docking/scorer.py @@ -37,7 +37,6 @@ class ScoreType(str, Enum): """ chemgauss4 = "chemgauss4" - FINT = "FINT" GAT_pIC50 = "GAT-pIC50" GAT_LogD = "GAT-LogD" schnet_pIC50 = "schnet-pIC50" @@ -95,7 +94,6 @@ def endpoint_and_model_type_to_score_type(endpoint: str, model_type: str) -> Sco _SCORE_MANIFOLD_ALIAS = { ScoreType.chemgauss4: DockingResultCols.DOCKING_SCORE_POSIT.value, - ScoreType.FINT: DockingResultCols.FITNESS_SCORE_FINT.value, ScoreType.GAT_pIC50: DockingResultCols.COMPUTED_GAT_PIC50.value, ScoreType.GAT_LogD: DockingResultCols.COMPUTED_GAT_LOGD.value, ScoreType.schnet_pIC50: DockingResultCols.COMPUTED_SCHNET_PIC50.value, From 9b40c47f4d21ae42cb69e9a10ffe0a3cd2e4965d Mon Sep 17 00:00:00 2001 From: Maria Castellanos Date: Tue, 17 Jun 2025 18:28:02 -0400 Subject: [PATCH 33/33] Fix errors in data-viz --- .../asapdiscovery/dataviz/html_viz.py | 3 -- .../dataviz/tests/test_fintscore.py | 34 ------------------- 2 files changed, 37 deletions(-) delete mode 100644 asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_fintscore.py diff --git a/asapdiscovery-dataviz/asapdiscovery/dataviz/html_viz.py b/asapdiscovery-dataviz/asapdiscovery/dataviz/html_viz.py index a83eed99..acaf3e81 100644 --- a/asapdiscovery-dataviz/asapdiscovery/dataviz/html_viz.py +++ b/asapdiscovery-dataviz/asapdiscovery/dataviz/html_viz.py @@ -112,9 +112,6 @@ def __init__(self, **kwargs): super().__init__(**kwargs) self.reference_protein = load_openeye_pdb(master_structures[self.target]) - @root_validator - @classmethod - def get_tag_for_color_method(self): """ Get the tag to use for the color method. diff --git a/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_fintscore.py b/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_fintscore.py deleted file mode 100644 index be84a586..00000000 --- a/asapdiscovery-dataviz/asapdiscovery/dataviz/tests/test_fintscore.py +++ /dev/null @@ -1,34 +0,0 @@ -from pathlib import Path - -from asapdiscovery.data.backend.openeye import load_openeye_pdb -from asapdiscovery.dataviz.plip import compute_fint_score -from asapdiscovery.data.readers.molfile import MolFileFactory -from asapdiscovery.data.testing.test_resources import fetch_test_file - - -def test_fint_score(): - fint_score = compute_fint_score( - load_openeye_pdb( - Path( - fetch_test_file( - "Mpro-P0008_0A_ERI-UCB-ce40166b-17_prepped_receptor_0.pdb" - ) - ) - ), - MolFileFactory( - filename=Path(fetch_test_file("Mpro-P0008_0A_ERI-UCB-ce40166b-17.sdf")) - ) - .load()[0] - .to_oemol(), - "SARS-CoV-2-Mpro", - ) - # should return a tuple - assert isinstance(fint_score, tuple) - - # both should be floats - assert isinstance(fint_score[0], float) - assert isinstance(fint_score[1], float) - - # should both fall between 0 and 1 - assert 0 <= fint_score[0] <= 1.0 - assert 0 <= fint_score[1] <= 1.0