Starting phenix.real_space_refine (version: dev) on Wed Dec 21 23:27:46 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxc_32175/12_2022/7vxc_32175.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxc_32175/12_2022/7vxc_32175.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxc_32175/12_2022/7vxc_32175.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxc_32175/12_2022/7vxc_32175.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxc_32175/12_2022/7vxc_32175.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxc_32175/12_2022/7vxc_32175.pdb" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.116 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "D TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 169": "NH1" <-> "NH2" Residue "C ARG 245": "NH1" <-> "NH2" Residue "C ARG 357": "NH1" <-> "NH2" Residue "A TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4807/modules/chem_data/mon_lib" Total number of atoms: 46264 Number of models: 1 Model: "" Number of chains: 4 Chain: "D" Number of atoms: 8354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8354 Classifications: {'peptide': 1068} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 4870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 597, 4870 Classifications: {'peptide': 597} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 569} Chain: "A" Number of atoms: 16520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 16520 Classifications: {'peptide': 1068} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 16520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 16520 Classifications: {'peptide': 1068} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Time building chain proxies: 21.65, per 1000 atoms: 0.47 Number of scatterers: 46264 At special positions: 0 Unit cell: (163.95, 157.392, 238.274, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 146 16.00 O 5681 8.00 N 5009 7.00 C 19096 6.00 H 16332 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, symmetry=0 Simple disulfide: pdb=" SG CYS D 131 " - pdb=" SG CYS D 166 " distance=2.03 Simple disulfide: pdb=" SG CYS D 291 " - pdb=" SG CYS D 301 " distance=2.03 Simple disulfide: pdb=" SG CYS D 336 " - pdb=" SG CYS D 361 " distance=2.03 Simple disulfide: pdb=" SG CYS D 379 " - pdb=" SG CYS D 432 " distance=2.03 Simple disulfide: pdb=" SG CYS D 391 " - pdb=" SG CYS D 525 " distance=2.03 Simple disulfide: pdb=" SG CYS D 480 " - pdb=" SG CYS D 488 " distance=2.03 Simple disulfide: pdb=" SG CYS D 538 " - pdb=" SG CYS D 590 " distance=2.03 Simple disulfide: pdb=" SG CYS D 617 " - pdb=" SG CYS D 649 " distance=2.03 Simple disulfide: pdb=" SG CYS D 662 " - pdb=" SG CYS D 671 " distance=2.03 Simple disulfide: pdb=" SG CYS D 738 " - pdb=" SG CYS D 760 " distance=2.03 Simple disulfide: pdb=" SG CYS D 743 " - pdb=" SG CYS D 749 " distance=2.03 Simple disulfide: pdb=" SG CYS D1032 " - pdb=" SG CYS D1043 " distance=2.03 Simple disulfide: pdb=" SG CYS D1082 " - pdb=" SG CYS D1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 133 " - pdb=" SG CYS C 141 " distance=2.03 Simple disulfide: pdb=" SG CYS C 344 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 530 " - pdb=" SG CYS C 542 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.04 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 30.65 Conformation dependent library (CDL) restraints added in 4.5 seconds 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7130 Finding SS restraints... Secondary structure from input PDB file: 95 helices and 52 sheets defined 31.1% alpha, 21.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.27 Creating SS restraints... Processing helix chain 'D' and resid 294 through 304 removed outlier: 3.612A pdb=" N THR D 299 " --> pdb=" O PRO D 295 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS D 300 " --> pdb=" O LEU D 296 " (cutoff:3.500A) Processing helix chain 'D' and resid 337 through 344 removed outlier: 3.669A pdb=" N VAL D 341 " --> pdb=" O PRO D 337 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N PHE D 342 " --> pdb=" O PHE D 338 " (cutoff:3.500A) Processing helix chain 'D' and resid 365 through 371 Processing helix chain 'D' and resid 386 through 390 Processing helix chain 'D' and resid 406 through 410 Processing helix chain 'D' and resid 416 through 422 Processing helix chain 'D' and resid 737 through 743 removed outlier: 3.814A pdb=" N CYS D 743 " --> pdb=" O THR D 739 " (cutoff:3.500A) Processing helix chain 'D' and resid 746 through 755 removed outlier: 3.551A pdb=" N LEU D 753 " --> pdb=" O CYS D 749 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU D 754 " --> pdb=" O SER D 750 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLN D 755 " --> pdb=" O ASN D 751 " (cutoff:3.500A) Processing helix chain 'D' and resid 757 through 780 removed outlier: 4.537A pdb=" N THR D 761 " --> pdb=" O GLY D 757 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ARG D 765 " --> pdb=" O THR D 761 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE D 770 " --> pdb=" O ALA D 766 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASP D 775 " --> pdb=" O ALA D 771 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N THR D 778 " --> pdb=" O GLN D 774 " (cutoff:3.500A) Processing helix chain 'D' and resid 816 through 826 removed outlier: 3.996A pdb=" N LEU D 821 " --> pdb=" O PHE D 817 " (cutoff:3.500A) Processing helix chain 'D' and resid 849 through 856 Processing helix chain 'D' and resid 866 through 885 removed outlier: 3.566A pdb=" N GLN D 872 " --> pdb=" O GLU D 868 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N THR D 874 " --> pdb=" O ILE D 870 " (cutoff:3.500A) Processing helix chain 'D' and resid 897 through 909 removed outlier: 3.811A pdb=" N MET D 902 " --> pdb=" O PHE D 898 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ALA D 903 " --> pdb=" O ALA D 899 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N TYR D 904 " --> pdb=" O MET D 900 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG D 905 " --> pdb=" O GLN D 901 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ASN D 907 " --> pdb=" O ALA D 903 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE D 909 " --> pdb=" O ARG D 905 " (cutoff:3.500A) Processing helix chain 'D' and resid 913 through 941 removed outlier: 3.693A pdb=" N TYR D 917 " --> pdb=" O GLN D 913 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLU D 918 " --> pdb=" O ASN D 914 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N LYS D 921 " --> pdb=" O TYR D 917 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N LEU D 922 " --> pdb=" O GLU D 918 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ASN D 925 " --> pdb=" O LYS D 921 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE D 934 " --> pdb=" O ALA D 930 " (cutoff:3.500A) Processing helix chain 'D' and resid 945 through 965 removed outlier: 3.971A pdb=" N VAL D 951 " --> pdb=" O LYS D 947 " (cutoff:3.500A) Processing helix chain 'D' and resid 966 through 968 No H-bonds generated for 'chain 'D' and resid 966 through 968' Processing helix chain 'D' and resid 976 through 982 removed outlier: 3.520A pdb=" N ILE D 980 " --> pdb=" O VAL D 976 " (cutoff:3.500A) Processing helix chain 'D' and resid 985 through 1032 removed outlier: 3.566A pdb=" N VAL D 991 " --> pdb=" O PRO D 987 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG D 995 " --> pdb=" O VAL D 991 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU D1024 " --> pdb=" O ALA D1020 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N SER D1030 " --> pdb=" O ALA D1026 " (cutoff:3.500A) Processing helix chain 'D' and resid 1142 through 1147 removed outlier: 3.645A pdb=" N ASP D1146 " --> pdb=" O PRO D1143 " (cutoff:3.500A) Processing helix chain 'C' and resid 20 through 53 removed outlier: 3.555A pdb=" N GLN C 24 " --> pdb=" O THR C 20 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HIS C 34 " --> pdb=" O ASP C 30 " (cutoff:3.500A) Processing helix chain 'C' and resid 55 through 81 removed outlier: 3.564A pdb=" N GLN C 60 " --> pdb=" O GLU C 56 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN C 63 " --> pdb=" O VAL C 59 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS C 74 " --> pdb=" O SER C 70 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N THR C 78 " --> pdb=" O LYS C 74 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LEU C 79 " --> pdb=" O GLU C 75 " (cutoff:3.500A) Processing helix chain 'C' and resid 84 through 88 removed outlier: 3.946A pdb=" N GLU C 87 " --> pdb=" O PRO C 84 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 101 removed outlier: 3.830A pdb=" N ALA C 99 " --> pdb=" O LEU C 95 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU C 100 " --> pdb=" O GLN C 96 " (cutoff:3.500A) Processing helix chain 'C' and resid 103 through 108 removed outlier: 3.964A pdb=" N VAL C 107 " --> pdb=" O GLY C 104 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 130 removed outlier: 3.965A pdb=" N ASN C 117 " --> pdb=" O SER C 113 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR C 118 " --> pdb=" O LYS C 114 " (cutoff:3.500A) Processing helix chain 'C' and resid 146 through 155 removed outlier: 3.616A pdb=" N ALA C 153 " --> pdb=" O ASN C 149 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN C 154 " --> pdb=" O GLU C 150 " (cutoff:3.500A) Processing helix chain 'C' and resid 157 through 172 removed outlier: 3.693A pdb=" N ALA C 164 " --> pdb=" O GLU C 160 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ARG C 169 " --> pdb=" O TRP C 165 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER C 170 " --> pdb=" O GLU C 166 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLU C 171 " --> pdb=" O SER C 167 " (cutoff:3.500A) Processing helix chain 'C' and resid 175 through 194 removed outlier: 4.299A pdb=" N LEU C 179 " --> pdb=" O GLN C 175 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N MET C 190 " --> pdb=" O LEU C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 205 removed outlier: 3.521A pdb=" N TYR C 202 " --> pdb=" O ASP C 198 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N TRP C 203 " --> pdb=" O TYR C 199 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ARG C 204 " --> pdb=" O GLY C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 206 through 208 No H-bonds generated for 'chain 'C' and resid 206 through 208' Processing helix chain 'C' and resid 220 through 248 removed outlier: 4.064A pdb=" N GLU C 224 " --> pdb=" O GLY C 220 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLU C 231 " --> pdb=" O GLU C 227 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLU C 232 " --> pdb=" O HIS C 228 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE C 233 " --> pdb=" O THR C 229 " (cutoff:3.500A) Proline residue: C 235 - end of helix removed outlier: 3.570A pdb=" N HIS C 239 " --> pdb=" O PRO C 235 " (cutoff:3.500A) Processing helix chain 'C' and resid 275 through 280 removed outlier: 4.129A pdb=" N SER C 280 " --> pdb=" O ASN C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 301 Processing helix chain 'C' and resid 303 through 318 removed outlier: 3.715A pdb=" N PHE C 308 " --> pdb=" O ALA C 304 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LYS C 309 " --> pdb=" O GLN C 305 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N PHE C 314 " --> pdb=" O GLU C 310 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N PHE C 315 " --> pdb=" O ALA C 311 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VAL C 318 " --> pdb=" O PHE C 314 " (cutoff:3.500A) Processing helix chain 'C' and resid 324 through 330 removed outlier: 3.626A pdb=" N TRP C 328 " --> pdb=" O THR C 324 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 385 removed outlier: 3.569A pdb=" N PHE C 369 " --> pdb=" O THR C 365 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N HIS C 373 " --> pdb=" O PHE C 369 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE C 379 " --> pdb=" O GLU C 375 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ALA C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N TYR C 385 " --> pdb=" O TYR C 381 " (cutoff:3.500A) Processing helix chain 'C' and resid 386 through 388 No H-bonds generated for 'chain 'C' and resid 386 through 388' Processing helix chain 'C' and resid 399 through 413 removed outlier: 4.145A pdb=" N GLY C 405 " --> pdb=" O HIS C 401 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET C 408 " --> pdb=" O VAL C 404 " (cutoff:3.500A) Processing helix chain 'C' and resid 414 through 422 removed outlier: 3.559A pdb=" N ILE C 421 " --> pdb=" O HIS C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 431 through 447 removed outlier: 3.718A pdb=" N ASN C 437 " --> pdb=" O GLU C 433 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE C 438 " --> pdb=" O THR C 434 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS C 441 " --> pdb=" O ASN C 437 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N THR C 445 " --> pdb=" O LYS C 441 " (cutoff:3.500A) Processing helix chain 'C' and resid 448 through 465 removed outlier: 3.949A pdb=" N PHE C 452 " --> pdb=" O GLY C 448 " (cutoff:3.500A) Processing helix chain 'C' and resid 469 through 471 No H-bonds generated for 'chain 'C' and resid 469 through 471' Processing helix chain 'C' and resid 472 through 485 removed outlier: 3.938A pdb=" N GLU C 483 " --> pdb=" O GLU C 479 " (cutoff:3.500A) Processing helix chain 'C' and resid 498 through 503 removed outlier: 4.105A pdb=" N SER C 502 " --> pdb=" O CYS C 498 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU C 503 " --> pdb=" O ASP C 499 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 498 through 503' Processing helix chain 'C' and resid 503 through 508 Processing helix chain 'C' and resid 513 through 533 removed outlier: 3.824A pdb=" N THR C 519 " --> pdb=" O TYR C 515 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LEU C 520 " --> pdb=" O TYR C 516 " (cutoff:3.500A) Processing helix chain 'C' and resid 538 through 542 Processing helix chain 'C' and resid 548 through 559 removed outlier: 3.657A pdb=" N GLN C 552 " --> pdb=" O THR C 548 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS C 553 " --> pdb=" O GLU C 549 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN C 556 " --> pdb=" O GLN C 552 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N MET C 557 " --> pdb=" O LYS C 553 " (cutoff:3.500A) Processing helix chain 'C' and resid 565 through 572 removed outlier: 3.504A pdb=" N ASN C 572 " --> pdb=" O LEU C 568 " (cutoff:3.500A) Processing helix chain 'C' and resid 581 through 588 Processing helix chain 'C' and resid 588 through 599 removed outlier: 3.776A pdb=" N ASP C 597 " --> pdb=" O THR C 593 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 337 through 344 removed outlier: 3.710A pdb=" N PHE A 342 " --> pdb=" O PHE A 338 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 372 removed outlier: 3.513A pdb=" N TYR A 369 " --> pdb=" O TYR A 365 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA A 372 " --> pdb=" O LEU A 368 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 388 Processing helix chain 'A' and resid 404 through 408 removed outlier: 3.962A pdb=" N ARG A 408 " --> pdb=" O GLY A 404 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 404 through 408' Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 737 through 743 removed outlier: 3.572A pdb=" N ILE A 742 " --> pdb=" O CYS A 738 " (cutoff:3.500A) Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 782 removed outlier: 3.662A pdb=" N LEU A 767 " --> pdb=" O LEU A 763 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.656A pdb=" N LEU A 821 " --> pdb=" O PHE A 817 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 849 through 856 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.648A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 941 removed outlier: 5.802A pdb=" N LYS A 921 " --> pdb=" O TYR A 917 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N LEU A 922 " --> pdb=" O GLU A 918 " (cutoff:3.500A) Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.842A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 984 removed outlier: 3.564A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 removed outlier: 3.504A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1116 through 1118 No H-bonds generated for 'chain 'A' and resid 1116 through 1118' Processing helix chain 'A' and resid 1140 through 1145 removed outlier: 3.818A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 341 Processing helix chain 'B' and resid 364 through 371 removed outlier: 3.959A pdb=" N LEU B 368 " --> pdb=" O ASP B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 388 removed outlier: 3.920A pdb=" N ASN B 388 " --> pdb=" O PRO B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.215A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 502 through 505 Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 780 removed outlier: 3.537A pdb=" N LEU B 767 " --> pdb=" O LEU B 763 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 817 through 825 removed outlier: 3.672A pdb=" N LEU B 821 " --> pdb=" O PHE B 817 " (cutoff:3.500A) Processing helix chain 'B' and resid 849 through 856 removed outlier: 3.619A pdb=" N ASN B 856 " --> pdb=" O ALA B 852 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 897 through 910 removed outlier: 3.504A pdb=" N ALA B 903 " --> pdb=" O ALA B 899 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE B 909 " --> pdb=" O ARG B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 912 through 941 removed outlier: 4.388A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N LYS B 921 " --> pdb=" O TYR B 917 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N LEU B 922 " --> pdb=" O GLU B 918 " (cutoff:3.500A) Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.715A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1032 Processing helix chain 'B' and resid 1116 through 1118 No H-bonds generated for 'chain 'B' and resid 1116 through 1118' Processing helix chain 'B' and resid 1140 through 1145 removed outlier: 3.875A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU B1145 " --> pdb=" O LEU B1141 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1140 through 1145' Processing sheet with id=AA1, first strand: chain 'D' and resid 28 through 29 removed outlier: 3.881A pdb=" N VAL D 267 " --> pdb=" O THR D 63 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE D 65 " --> pdb=" O TYR D 265 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N TYR D 265 " --> pdb=" O PHE D 65 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA D 264 " --> pdb=" O THR D 95 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LYS D 187 " --> pdb=" O ILE D 210 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLU D 191 " --> pdb=" O LYS D 206 " (cutoff:3.500A) removed outlier: 7.530A pdb=" N PHE D 201 " --> pdb=" O ASP D 228 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N ASP D 228 " --> pdb=" O PHE D 201 " (cutoff:3.500A) removed outlier: 7.698A pdb=" N ILE D 203 " --> pdb=" O LEU D 226 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLU D 224 " --> pdb=" O SER D 205 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 43 through 44 removed outlier: 6.366A pdb=" N PHE D 43 " --> pdb=" O ARG A 567 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'D' and resid 48 through 55 removed outlier: 3.522A pdb=" N HIS D 49 " --> pdb=" O LEU D 277 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR D 51 " --> pdb=" O PHE D 275 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N PHE D 275 " --> pdb=" O THR D 51 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N LYS D 278 " --> pdb=" O THR D 286 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 83 through 84 removed outlier: 3.626A pdb=" N LEU D 84 " --> pdb=" O PHE D 238 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ALA D 243 " --> pdb=" O ILE D 101 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N ILE D 101 " --> pdb=" O ALA D 243 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N ARG D 102 " --> pdb=" O ASN D 121 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ASN D 121 " --> pdb=" O ARG D 102 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N CYS D 131 " --> pdb=" O SER D 116 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LEU D 118 " --> pdb=" O LYS D 129 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LYS D 129 " --> pdb=" O LEU D 118 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N VAL D 126 " --> pdb=" O TYR D 170 " (cutoff:3.500A) removed outlier: 5.917A pdb=" N TYR D 170 " --> pdb=" O VAL D 126 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N ILE D 128 " --> pdb=" O PHE D 168 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N PHE D 168 " --> pdb=" O ILE D 128 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N VAL D 130 " --> pdb=" O CYS D 166 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N CYS D 166 " --> pdb=" O VAL D 130 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN D 164 " --> pdb=" O GLU D 132 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 141 through 144 removed outlier: 3.550A pdb=" N LEU D 141 " --> pdb=" O LEU D 242 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 311 through 319 removed outlier: 5.495A pdb=" N ILE D 312 " --> pdb=" O THR D 599 " (cutoff:3.500A) removed outlier: 7.555A pdb=" N THR D 599 " --> pdb=" O ILE D 312 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N GLN D 314 " --> pdb=" O VAL D 597 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL D 597 " --> pdb=" O GLN D 314 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N SER D 316 " --> pdb=" O VAL D 595 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 324 through 328 removed outlier: 4.167A pdb=" N GLU D 324 " --> pdb=" O CYS D 538 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ARG D 328 " --> pdb=" O ASN D 542 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL D 539 " --> pdb=" O GLY D 550 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 354 through 358 removed outlier: 3.605A pdb=" N ASN D 354 " --> pdb=" O SER D 399 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASN D 394 " --> pdb=" O GLU D 516 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 452 through 454 Processing sheet with id=AB1, first strand: chain 'D' and resid 473 through 474 Processing sheet with id=AB2, first strand: chain 'D' and resid 654 through 655 removed outlier: 6.073A pdb=" N GLU D 654 " --> pdb=" O ALA D 694 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR D 696 " --> pdb=" O GLU D 654 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 711 through 713 Processing sheet with id=AB4, first strand: chain 'D' and resid 718 through 728 removed outlier: 3.514A pdb=" N ALA D1056 " --> pdb=" O GLY D1059 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N TYR D1067 " --> pdb=" O HIS D1048 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N HIS D1048 " --> pdb=" O TYR D1067 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 735 through 736 Processing sheet with id=AB6, first strand: chain 'D' and resid 788 through 789 removed outlier: 5.611A pdb=" N ILE D 788 " --> pdb=" O ASN A 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'D' and resid 1120 through 1122 Processing sheet with id=AB8, first strand: chain 'D' and resid 1094 through 1097 Processing sheet with id=AB9, first strand: chain 'C' and resid 131 through 133 removed outlier: 3.661A pdb=" N LEU C 142 " --> pdb=" O VAL C 132 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 262 through 263 removed outlier: 6.450A pdb=" N LEU C 262 " --> pdb=" O VAL C 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'C' and resid 347 through 352 removed outlier: 3.742A pdb=" N THR C 347 " --> pdb=" O LEU C 359 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU C 359 " --> pdb=" O THR C 347 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU C 351 " --> pdb=" O ASP C 355 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N ASP C 355 " --> pdb=" O LEU C 351 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 28 through 31 removed outlier: 3.519A pdb=" N SER A 60 " --> pdb=" O SER A 31 " (cutoff:3.500A) removed outlier: 8.405A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS A 187 " --> pdb=" O ILE A 210 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 7.766A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 42 through 43 Processing sheet with id=AC5, first strand: chain 'A' and resid 48 through 55 removed outlier: 7.463A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 7.221A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.942A pdb=" N GLU A 156 " --> pdb=" O ASP A 142 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.501A pdb=" N GLY A 107 " --> pdb=" O ARG A 237 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE A 105 " --> pdb=" O GLN A 239 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N VAL A 126 " --> pdb=" O TYR A 170 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TYR A 170 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ILE A 128 " --> pdb=" O PHE A 168 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N PHE A 168 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N VAL A 130 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N CYS A 166 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'A' and resid 311 through 319 removed outlier: 5.506A pdb=" N ILE A 312 " --> pdb=" O THR A 599 " (cutoff:3.500A) removed outlier: 7.705A pdb=" N THR A 599 " --> pdb=" O ILE A 312 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N GLN A 314 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N VAL A 597 " --> pdb=" O GLN A 314 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N CYS A 649 " --> pdb=" O TYR A 612 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'A' and resid 325 through 328 Processing sheet with id=AD1, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.508A pdb=" N ASN A 354 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N VAL A 512 " --> pdb=" O ASP A 398 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AD3, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AD4, first strand: chain 'A' and resid 654 through 660 removed outlier: 6.149A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.412A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 8.730A pdb=" N VAL A 656 " --> pdb=" O THR A 696 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'A' and resid 711 through 715 removed outlier: 3.515A pdb=" N LYS A1073 " --> pdb=" O ILE A 714 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'A' and resid 718 through 728 removed outlier: 3.646A pdb=" N ALA A1056 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'A' and resid 734 through 736 Processing sheet with id=AD8, first strand: chain 'A' and resid 787 through 789 Processing sheet with id=AD9, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AE1, first strand: chain 'B' and resid 28 through 31 removed outlier: 8.473A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL B 267 " --> pdb=" O THR B 63 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS B 187 " --> pdb=" O ILE B 210 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS B 195 " --> pdb=" O LYS B 202 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL B 227 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'B' and resid 48 through 55 removed outlier: 7.368A pdb=" N THR B 274 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N ASP B 290 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'B' and resid 83 through 85 Processing sheet with id=AE4, first strand: chain 'B' and resid 83 through 85 removed outlier: 6.264A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N VAL B 126 " --> pdb=" O TYR B 170 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N TYR B 170 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N ILE B 128 " --> pdb=" O PHE B 168 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N PHE B 168 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N VAL B 130 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N CYS B 166 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.509A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.713A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N CYS B 649 " --> pdb=" O TYR B 612 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'B' and resid 325 through 328 Processing sheet with id=AE7, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.590A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AE9, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AF1, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.265A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.527A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'B' and resid 711 through 715 Processing sheet with id=AF3, first strand: chain 'B' and resid 718 through 728 removed outlier: 3.619A pdb=" N ALA B1056 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AF5, first strand: chain 'B' and resid 807 through 808 removed outlier: 4.599A pdb=" N ARG B 815 " --> pdb=" O ASP B 808 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AF7, first strand: chain 'B' and resid 1094 through 1097 1175 hydrogen bonds defined for protein. 3300 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 21.37 Time building geometry restraints manager: 32.26 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 16326 1.04 - 1.24: 2785 1.24 - 1.43: 10695 1.43 - 1.63: 16974 1.63 - 1.83: 197 Bond restraints: 46977 Sorted by residual: bond pdb=" C CYS B 336 " pdb=" N PRO B 337 " ideal model delta sigma weight residual 1.334 1.515 -0.182 2.34e-02 1.83e+03 6.02e+01 bond pdb=" C LEU B 229 " pdb=" N PRO B 230 " ideal model delta sigma weight residual 1.334 1.463 -0.129 2.34e-02 1.83e+03 3.03e+01 bond pdb=" C LEU A 229 " pdb=" N PRO A 230 " ideal model delta sigma weight residual 1.334 1.437 -0.103 2.34e-02 1.83e+03 1.95e+01 bond pdb=" C PRO A 25 " pdb=" N PRO A 26 " ideal model delta sigma weight residual 1.334 1.431 -0.097 2.34e-02 1.83e+03 1.71e+01 bond pdb=" C CYS A 336 " pdb=" N PRO A 337 " ideal model delta sigma weight residual 1.334 1.430 -0.097 2.34e-02 1.83e+03 1.70e+01 ... (remaining 46972 not shown) Histogram of bond angle deviations from ideal: 100.45 - 107.16: 1035 107.16 - 113.88: 46746 113.88 - 120.59: 16695 120.59 - 127.31: 13834 127.31 - 134.03: 318 Bond angle restraints: 78628 Sorted by residual: angle pdb=" C ASN B 87 " pdb=" CA ASN B 87 " pdb=" CB ASN B 87 " ideal model delta sigma weight residual 116.34 111.46 4.88 1.40e+00 5.10e-01 1.22e+01 angle pdb=" C LYS B 147 " pdb=" CA LYS B 147 " pdb=" CB LYS B 147 " ideal model delta sigma weight residual 110.42 115.63 -5.21 1.99e+00 2.53e-01 6.86e+00 angle pdb=" C LYS A 147 " pdb=" CA LYS A 147 " pdb=" CB LYS A 147 " ideal model delta sigma weight residual 110.42 115.62 -5.20 1.99e+00 2.53e-01 6.82e+00 angle pdb=" N GLY B1044 " pdb=" CA GLY B1044 " pdb=" C GLY B1044 " ideal model delta sigma weight residual 111.95 114.23 -2.28 9.50e-01 1.11e+00 5.78e+00 angle pdb=" N GLY A 757 " pdb=" CA GLY A 757 " pdb=" C GLY A 757 " ideal model delta sigma weight residual 110.86 115.05 -4.19 1.84e+00 2.95e-01 5.18e+00 ... (remaining 78623 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 20911 17.99 - 35.98: 289 35.98 - 53.97: 146 53.97 - 71.96: 288 71.96 - 89.95: 69 Dihedral angle restraints: 21703 sinusoidal: 9377 harmonic: 12326 Sorted by residual: dihedral pdb=" SG CYS A 738 " pdb=" CB CYS A 760 " pdb=" SG CYS A 760 " pdb=" CA CYS A 760 " ideal model delta sinusoidal sigma weight residual 79.00 3.12 75.88 1 2.00e+01 2.50e-03 1.81e+01 dihedral pdb=" CA LYS A 795 " pdb=" C LYS A 795 " pdb=" N ASP A 796 " pdb=" CA ASP A 796 " ideal model delta harmonic sigma weight residual 180.00 159.90 20.10 0 5.00e+00 4.00e-02 1.62e+01 dihedral pdb=" CA ASN D 149 " pdb=" C ASN D 149 " pdb=" N LYS D 150 " pdb=" CA LYS D 150 " ideal model delta harmonic sigma weight residual 180.00 -160.66 -19.34 0 5.00e+00 4.00e-02 1.50e+01 ... (remaining 21700 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 3083 0.030 - 0.060: 1057 0.060 - 0.090: 198 0.090 - 0.120: 272 0.120 - 0.149: 45 Chirality restraints: 4655 Sorted by residual: chirality pdb=" CA ILE B 714 " pdb=" N ILE B 714 " pdb=" C ILE B 714 " pdb=" CB ILE B 714 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.58e-01 chirality pdb=" CA ILE A 235 " pdb=" N ILE A 235 " pdb=" C ILE A 235 " pdb=" CB ILE A 235 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.34e-01 chirality pdb=" CA ILE A 714 " pdb=" N ILE A 714 " pdb=" C ILE A 714 " pdb=" CB ILE A 714 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.31e-01 ... (remaining 4652 not shown) Planarity restraints: 7431 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLN A 563 " -0.121 2.00e-02 2.50e+03 1.37e-01 2.80e+02 pdb=" CD GLN A 563 " -0.001 2.00e-02 2.50e+03 pdb=" OE1 GLN A 563 " 0.124 2.00e-02 2.50e+03 pdb=" NE2 GLN A 563 " -0.003 2.00e-02 2.50e+03 pdb="HE21 GLN A 563 " 0.204 2.00e-02 2.50e+03 pdb="HE22 GLN A 563 " -0.201 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 121 " -0.079 2.00e-02 2.50e+03 8.41e-02 1.06e+02 pdb=" CG ASN A 121 " 0.009 2.00e-02 2.50e+03 pdb=" OD1 ASN A 121 " 0.073 2.00e-02 2.50e+03 pdb=" ND2 ASN A 121 " 0.000 2.00e-02 2.50e+03 pdb="HD21 ASN A 121 " 0.123 2.00e-02 2.50e+03 pdb="HD22 ASN A 121 " -0.126 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN A 239 " -0.064 2.00e-02 2.50e+03 7.03e-02 7.42e+01 pdb=" CD GLN A 239 " 0.001 2.00e-02 2.50e+03 pdb=" OE1 GLN A 239 " 0.064 2.00e-02 2.50e+03 pdb=" NE2 GLN A 239 " -0.002 2.00e-02 2.50e+03 pdb="HE21 GLN A 239 " 0.104 2.00e-02 2.50e+03 pdb="HE22 GLN A 239 " -0.103 2.00e-02 2.50e+03 ... (remaining 7428 not shown) Histogram of nonbonded interaction distances: 1.57 - 2.17: 1087 2.17 - 2.78: 68473 2.78 - 3.39: 101831 3.39 - 3.99: 140669 3.99 - 4.60: 214980 Nonbonded interactions: 527040 Sorted by model distance: nonbonded pdb=" OD1 ASN B1135 " pdb=" H THR B1136 " model vdw 1.567 1.850 nonbonded pdb=" OD1 ASN A1135 " pdb=" H THR A1136 " model vdw 1.572 1.850 nonbonded pdb=" O ILE B 742 " pdb="HH11 ARG B1000 " model vdw 1.604 1.850 nonbonded pdb=" O SER B 438 " pdb=" H LEU B 441 " model vdw 1.610 1.850 nonbonded pdb=" HH TYR B 756 " pdb=" OD1 ASP B 994 " model vdw 1.615 1.850 ... (remaining 527035 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and ((resid 14 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name NE2)) or (resid 15 and (name N or name \ CA or name C or name O or name CB or name SG )) or (resid 16 and (name N or nam \ e CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 17 and ( \ name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 18 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 19 through 20 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 21 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name NE or nam \ e CZ or name NH1 or name NH2)) or (resid 22 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 23 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name OE1 or name NE2)) o \ r (resid 24 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 25 through 26 and (name N or name CA or name C \ or name O or name CB or name CG or name CD )) or (resid 27 and (name N or name C \ A or name C or name O or name CB )) or (resid 28 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE \ 2 or name CZ or name OH )) or (resid 29 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 30 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 31 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 32 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 33 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 34 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name NE or \ name CZ or name NH1 or name NH2)) or (resid 35 and (name N or name CA or name C \ or name O )) or (resid 36 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2)) or (resid 37 through 38 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ or name OH )) or (resid 39 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD )) or (resid 40 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 41 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e CE or name NZ )) or (resid 42 and (name N or name CA or name C or name O or na \ me CB or name CG1 or name CG2)) or (resid 43 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ )) or (resid 44 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 4 \ 5 through 46 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 47 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2)) or (resid 48 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 49 and (name N or name CA or nam \ e C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name \ NE2)) or (resid 50 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 51 and (name N or name CA or name C or name O or name CB or nam \ e OG1 or name CG2)) or (resid 52 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name NE2)) or (resid 53 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) o \ r (resid 54 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 55 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 56 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2)) or (resid 57 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 58 through 59 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name \ CE1 or name CE2 or name CZ )) or (resid 60 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 61 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 62 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 63 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 64 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or name CZ2 or name C \ Z3 or name CH2)) or (resid 65 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 66 and (name N or name CA or name C or name O or name CB or name CG or na \ me ND1 or name CD2 or name CE1 or name NE2)) or (resid 67 and (name N or name CA \ or name C or name O or name CB )) or (resid 68 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 69 and (na \ me N or name CA or name C or name O or name CB or name CG or name ND1 or name CD \ 2 or name CE1 or name NE2)) or (resid 77 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name CE or name NZ )) or (resid 78 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name N \ E or name CZ or name NH1 or name NH2)) or (resid 79 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ )) or (resid 80 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name OD2)) or (resid 81 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 82 \ and (name N or name CA or name C or name O or name CB or name CG or name CD )) o \ r (resid 83 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2)) or (resid 84 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2)) or (resid 85 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 86 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ )) or (resid 87 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 88 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or ( \ resid 89 and (name N or name CA or name C or name O )) or (resid 90 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 91 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 92 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ )) or (resid 93 and (name N or name CA or na \ me C or name O or name CB )) or (resid 94 and (name N or name CA or name C or na \ me O or name CB or name OG )) or (resid 95 and (name N or name CA or name C or n \ ame O or name CB or name OG1 or name CG2)) or (resid 96 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or \ (resid 97 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 98 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 99 and (name N or name CA or name C o \ r name O or name CB or name CG or name OD1 or name ND2)) or (resid 100 through 1 \ 01 and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 \ or name CD1)) or (resid 102 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (res \ id 103 and (name N or name CA or name C or name O )) or (resid 104 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or n \ ame NE1 or name CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid \ 105 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2 or name CD1)) or (resid 106 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 107 and (name N or name CA or name C or name O )) or (resid 108 through 1 \ 09 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2 \ )) or (resid 110 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or (resid 111 and (name N or name CA or name C or na \ me O or name CB or name CG or name OD1 or name OD2)) or (resid 112 and (name N o \ r name CA or name C or name O or name CB or name OG )) or (resid 113 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name CE or n \ ame NZ )) or (resid 114 and (name N or name CA or name C or name O or name CB or \ name OG1 or name CG2)) or (resid 115 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 116 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 117 thro \ ugh 118 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2)) or (resid 119 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2 or name CD1)) or (resid 120 and (name N or name C \ A or name C or name O or name CB or name CG1 or name CG2)) or (resid 121 through \ 122 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name ND2)) or (resid 123 and (name N or name CA or name C or name O or name \ CB )) or (resid 124 and (name N or name CA or name C or name O or name CB or na \ me OG1 or name CG2)) or (resid 125 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2)) or (resid 126 through 127 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resi \ d 128 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 129 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name CE or name NZ )) or (resid 130 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 131 \ and (name N or name CA or name C or name O or name CB or name SG )) or (resid 1 \ 32 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name OE1 or name OE2)) or (resid 133 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 134 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name OE1 or name NE2)) or (resid 135 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ )) or (resid 136 and (name N or name CA or name C or name O \ or name CB or name SG )) or (resid 137 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 138 and (name N or n \ ame CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or (r \ esid 139 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD )) or (resid 140 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1 \ 41 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2)) or (resid 142 and (name N or name CA or name C or name O )) or (re \ sid 143 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2)) or (resid 144 through 145 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or \ name OH )) or (resid 146 and (name N or name CA or name C or name O or name CB \ or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 147 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name C \ E or name NZ )) or (resid 148 through 149 and (name N or name CA or name C or na \ me O or name CB or name CG or name OD1 or name ND2)) or (resid 150 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name CE or nam \ e NZ )) or (resid 151 and (name N or name CA or name C or name O or name CB or n \ ame OG )) or (resid 152 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or name CZ2 \ or name CZ3 or name CH2)) or (resid 153 and (name N or name CA or name C or nam \ e O or name CB or name CG or name SD or name CE )) or (resid 154 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name CE or name \ NZ )) or (resid 155 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 156 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name OE1 or name OE2)) or (resid 157 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 o \ r name CE2 or name CZ )) or (resid 158 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2 \ )) or (resid 159 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2)) or (resid 160 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or na \ me OH )) or (resid 161 through 162 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 163 and (name N or name CA or name C or name O \ or name CB )) or (resid 164 through 165 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 166 and (name N or \ name CA or name C or name O or name CB or name SG )) or (resid 167 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 168 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ )) or (resid 169 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name OE \ 2)) or (resid 170 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or ( \ resid 171 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2)) or (resid 172 and (name N or name CA or name C or name O or name CB or \ name OG )) or (resid 173 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name NE2)) or (resid 174 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD )) or (resid 175 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2 or name CE1 or name CE2 or name CZ )) or (resid 176 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 177 \ and (name N or name CA or name C or name O or name CB or name CG or name SD or \ name CE )) or (resid 178 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name OD2)) or (resid 179 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 180 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name OE2)) or (resid 181 and (name N or name CA or name C or name O )) or \ (resid 182 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 183 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 18 \ 4 and (name N or name CA or name C or name O )) or (resid 185 and (name N or nam \ e CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (res \ id 186 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 187 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name CE or na \ me NZ )) or (resid 188 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 189 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2)) or (resid 190 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name NE \ or name CZ or name NH1 or name NH2)) or (resid 191 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (res \ id 192 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 193 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 19 \ 4 and (name N or name CA or name C or name O or name CB or name CG or name CD1 o \ r 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(name N or name CA or name C or na \ me O or name CB or name OG1 or name CG2)) or (resid 241 through 242 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) o \ r (resid 243 and (name N or name CA or name C or name O or name CB )) or (resid \ 244 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2)) or (resid 245 and (name N or name CA or name C or name O or name \ CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 246 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e NE or name CZ or name NH1 or name NH2)) or (resid 247 through 256 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 257 and (name \ N or name CA or name C or name O )) or (resid 258 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name NE1 or name C \ E2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 259 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 260 \ and (name N or name CA or name C or name O or name CB )) or (resid 261 and (nam \ e N or name CA or name C or name O )) or (resid 262 through 264 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 265 through 266 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or n \ ame CE1 or name CE2 or name CZ or name OH )) or (resid 267 and (name N or name C \ A or name C or name O or name CB or name CG1 or name CG2)) or (resid 268 and (na \ me N or name CA or name C or name O )) or (resid 269 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or nam \ e CE2 or name CZ or name OH )) or (resid 270 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2)) or (resid 271 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name OE1 or \ name NE2)) or (resid 272 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 273 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2 \ )) or (resid 274 and (name N or name CA or name C or name O or name CB or name O \ G1 or name CG2)) or (resid 275 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 276 through 277 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 278 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name CE or name NZ )) or (resid \ 279 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 280 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or 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(resid 291 and (name N or name CA or name C or name O or name CB or name SG )) o \ r (resid 292 and (name N or name CA or name C or name O or name CB )) or (resid \ 293 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2)) or (resid 294 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name OD2)) or (resid 295 and (name N or name CA or \ name C or name O or name CB or name CG or name CD )) or (resid 296 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or \ (resid 297 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 298 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name OE1 or name OE2)) or (resid 299 and (name N or name CA or name \ C or name O or name CB or name OG1 or name CG2)) or (resid 300 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name CE or name N \ Z )) or 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347 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 348 and (name N or name CA or name \ C or name O or name CB )) or (resid 349 and (name N or name CA or name C or name \ O or name CB or name OG )) or (resid 350 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2)) or (resid 351 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH )) or (resid 352 and (name N or name CA or name C \ or name O or name CB )) or (resid 353 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or name \ CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 354 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 355 \ and (name N or name CA or name C or name O or name CB or name CG or name CD 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(name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 366 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 367 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 368 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2)) or (resid 369 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or nam \ e OH )) or (resid 370 and (name N or name CA or name C or name O or name CB or n \ ame CG or name OD1 or name ND2)) or (resid 371 and (name N or name CA or name C \ or name O or name CB or name OG )) or (resid 372 and (name N or name CA or name \ C or name O or name CB )) or (resid 373 and (name N or name CA or name C or name \ O or name CB or name OG )) or (resid 374 and (name N or name CA or name C or na \ me O or name 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(name N or name CA or name C or name O or name \ CB or name OG1 or name CG2)) or (resid 394 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 395 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 3 \ 96 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 397 and ( \ name N or name CA or name C or name O or name CB )) or (resid 398 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or \ (resid 399 and (name N or name CA or name C or name O or name CB or name OG )) o \ r (resid 400 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 401 and (n \ ame N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (re \ sid 402 and (name N or name CA or name C or 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name CE2 or name C \ Z or name OH )) or (resid 422 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 423 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or n \ ame CE2 or name CZ or name OH )) or (resid 424 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 42 \ 5 and (name N or name CA or name C or name O or name CB or name CG or name CD1 o \ r name CD2)) or (resid 426 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 427 through 428 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 429 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ )) or (resid 430 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 431 and (nam \ e N or name CA or name C or name O )) or (resid 432 and (name N or name CA or na \ me C or name O or name CB or name SG )) or (resid 433 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2)) or (resid 434 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) \ or (resid 435 and (name N or name CA or name C or name O or name CB )) or (resid \ 436 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name NE1 or name CE2 or name CE3 or name CZ2 or name CZ3 or nam \ e CH2)) or (resid 437 and (name N or name CA or name C or name O or name CB or n \ ame CG or name OD1 or name ND2)) or (resid 438 and (name N or name CA or name C \ or name O or name CB or name OG )) or (resid 439 through 440 and (name N or name \ CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resi \ d 441 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2)) or (resid 442 and (name N or name CA or name C or name O or nam \ e CB or name CG or name OD1 or name OD2)) or (resid 443 and (name N or name CA o \ r name C or name O or name CB or name OG )) or (resid 444 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name CE or name NZ )) o \ r (resid 445 and (name N or name CA or name C or name O or name CB or name CG1 o \ r name CG2)) or (resid 446 through 447 and (name N or name CA or name C or name \ O )) or (resid 448 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 449 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ or name OH )) or (resid 450 and (name N or name CA or name C or name O o \ r name CB or name CG or name OD1 or name ND2)) or (resid 451 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or (resid 452 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name NE or name CZ or name N \ H1 or name NH2)) or (resid 453 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or na \ me OH )) or (resid 454 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 455 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 456 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (res \ id 457 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name NE or name CZ or name NH1 or name NH2)) or (resid 458 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name CE or name \ NZ )) or (resid 459 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 460 and (name N or name CA or name C or name O or name CB or n \ ame CG or name OD1 or name ND2)) or (resid 461 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2)) or (resid 462 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ )) or (resid 463 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 464 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 465 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD or name OE1 or name OE2)) or (resid 466 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or na \ me NH1 or name NH2)) or (resid 467 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name OD2)) or (resid 468 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resi \ d 469 and (name N or name CA or name C or name O or name CB or name OG )) or (re \ sid 470 and (name N or name CA or name C or name O or name CB or name OG1 or nam \ e CG2)) or (resid 471 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name OE1 or name OE2)) or (resid 472 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid \ 473 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 474 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 475 and (name N or name CA or name C or name O or na \ me CB )) or (resid 476 and (name N or name CA or name C or name O )) or (resid 4 \ 77 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 478 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2)) or (resid 479 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 480 and (name N or name CA or name C or name O or na \ me CB or name SG )) or (resid 481 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2)) or (resid 482 and (name N or name C \ A or name C or name O )) or (resid 483 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 484 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (r \ esid 485 and (name N or name CA or name C or name O )) or (resid 486 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 487 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 488 and ( \ name N or name CA or name C or name O or name CB or name SG )) or (resid 489 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 490 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 491 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 492 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 493 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 494 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 495 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 o \ r name CZ or name OH )) or (resid 496 and (name N or name CA or name C or name O \ )) or (resid 497 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 498 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me OE1 or name NE2)) or (resid 499 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 500 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 501 and (name N or nam \ e CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (res \ id 502 and (name N or name CA or name C or name O )) or (resid 503 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 504 \ and (name N or name CA or name C or name O )) or (resid 505 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or (resid 506 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (r \ esid 507 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD )) or (resid 508 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) \ or (resid 509 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 510 through \ 512 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 513 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 514 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 515 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ )) or (resid 516 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name OE2)) or (resid 517 through 518 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2)) or (resid 519 and (name N or name CA or name C or name O or name CB or name \ CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 520 and (name N \ or name CA or name C or name O or name CB )) or (resid 521 and (name N or name C \ A or name C or name O or name CB or name CG or name CD )) or (resid 522 and (nam \ e N or name CA or name C or name O or name CB )) or (resid 523 and (name N or na \ me CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 524 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 525 and (name N or name CA or name C or name O or name CB or name SG )) o \ r (resid 526 and (name N or name CA or name C or name O )) or (resid 527 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD )) or (resi \ d 528 through 529 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name CE or name NZ )) or (resid 530 and (name N or name CA or n \ ame C or name O or name CB or name OG )) or (resid 531 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 532 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 533 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 534 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 535 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name CE or name NZ )) or (re \ sid 536 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name ND2)) or (resid 537 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name CE or name NZ )) or (resid 538 and (name N \ or name CA or name C or name O or name CB or name SG )) or (resid 539 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 540 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 541 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or ( \ resid 542 and (name N or name CA or name C or name O or name CB or name CG or na \ me OD1 or name ND2)) or (resid 543 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ ) \ ) or (resid 544 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name ND2)) or (resid 545 and (name N or name CA or name C or nam \ e O )) or (resid 546 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD1 or name CD2)) or (resid 547 and (name N or name CA or name C o \ r name O or name CB or 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559 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 560 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 561 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD )) or (resid 562 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ )) or (resid 563 through 564 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid \ 565 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 566 and (name N or \ name CA or name C or name O )) or (resid 567 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or n \ ame NH2)) or (resid 568 and (name N or name 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or (resid 579 and (name \ N or name CA or name C or name O or name CB or name CG or name CD )) or (resid 5 \ 80 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name OE1 or name NE2)) or (resid 581 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 582 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 583 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name OE2)) or (resid 584 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 585 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 586 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 587 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 588 and (name N or name CA o \ r name C or name O or name CB or name OG1 or name CG2)) or (resid 589 and (name \ N or name CA or name C or name O or name CB or name CG or name CD )) or (resid 5 \ 90 and (name N or name CA or name C or name O or name CB or name SG )) or (resid \ 591 and (name N or name CA or name C or name O or name CB or name OG )) or (res \ id 592 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 593 through 594 \ and (name N or name CA or name C or name O )) or (resid 595 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 596 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 597 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or ( \ resid 598 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2 or name CD1)) or (resid 599 and (name N or name CA or name C or name 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and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 611 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 612 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or n \ ame CZ or name OH )) or (resid 613 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name OE1 or name NE2)) or (resid 614 and (name \ N or name CA or name C or name O )) or (resid 615 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 616 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or ( \ resid 617 and (name N or name CA or name C or name O or name CB or name SG )) or \ (resid 618 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 619 and (name N or name CA or name C or name O or name CB \ or name CG or 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name CA or name C or n \ ame O or name CB or name CG1 or name CG2 or name CD1)) or (resid 694 and (name N \ or name CA or name C or name O or name CB )) or (resid 695 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ or name OH )) or (resid 696 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 697 and (name N or \ name CA or name C or name O or name CB or name CG or name SD or name CE )) or ( \ resid 698 and (name N or name CA or name C or name O or name CB or name OG )) or \ (resid 699 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 700 and (name N or name CA or name C or name O \ )) or (resid 701 and (name N or name CA or name C or name O or name CB )) or (re \ sid 702 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name OE2)) or (resid 703 and (name N or name CA or 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name CB or name OG1 or name CG2)) or (resid 735 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 736 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resi \ d 737 and (name N or name CA or name C or name O or name CB or name CG or name O \ D1 or name OD2)) or (resid 738 and (name N or name CA or name C or name O or nam \ e CB or name SG )) or (resid 739 and (name N or name CA or name C or name O or n \ ame CB or name OG1 or name CG2)) or (resid 740 and (name N or name CA or name C \ or name O or name CB or name CG or name SD or name CE )) or (resid 741 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ or name OH )) or (resid 742 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (r \ esid 743 and (name N or name CA or name C or name O or name CB or name SG )) or \ (resid 744 and (name N or name 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name CB or name OG )) or (resid 814 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 815 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 816 and (name N or name C \ A or name C or name O or name CB or name OG )) or (resid 817 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ )) or (resid 818 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 819 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name OE1 or n \ ame OE2)) or (resid 820 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name OD2)) or (resid 821 through 822 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resi \ d 823 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 824 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 825 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name CE or name NZ )) or (resid 826 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2)) or (resid 827 and (name N or name \ CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 848 and ( \ name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 849 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD1 or name CD2)) or (resid 850 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 851 and (name \ N or name CA or name C or name O or name CB or name SG )) or (resid 852 and (na \ me N or name CA or name C or name O or name CB )) or (resid 853 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ NE2)) or (resid 854 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name CE or name NZ )) or (resid 855 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or n \ ame CE2 or name CZ )) or (resid 856 and (name N or name CA or name C or name O o \ r name CB or name CG or name OD1 or name ND2)) or (resid 857 and (name N or name \ CA or name C or name O )) or (resid 858 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD1 or name CD2)) or (resid 859 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 860 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) \ or (resid 861 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 862 through 863 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD )) or (resid 864 through 865 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2)) or (resid 866 and (name N or name CA or name C or name O or name CB or na \ me OG1 or name CG2)) or (resid 867 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name OD2)) or (resid 868 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name OE1 or name OE2) \ ) or (resid 869 and (name N or name CA or name C or name O or name CB or name CG \ or name SD or name CE )) or (resid 870 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2 or name CD1)) or (resid 871 and (name N or \ name CA or name C or name O or name CB )) or (resid 872 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name OE1 or name NE2)) o \ r (resid 873 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid \ 874 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2)) or (resid 875 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 876 and (name N or name CA or name C or name O or name CB )) or \ (resid 877 through 878 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 879 and (name N or name CA or name \ C or name O or name CB )) or (resid 880 and (name N or name CA or name C or name \ O )) or (resid 881 and (name N or name CA or name C or name O or name CB or nam \ e OG1 or name CG2)) or (resid 882 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 883 and (name N or name \ CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 884 and (n \ ame N or name CA or name C or name O or name CB or name OG )) 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(resid 8 \ 96 and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 \ or name CD1)) or (resid 897 and (name N or name CA or name C or name O or name \ CB or name CG or name CD )) or (resid 898 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or na \ me CZ )) or (resid 899 and (name N or name CA or name C or name O or name CB )) \ or (resid 900 and (name N or name CA or name C or name O or name CB or name CG o \ r name SD or name CE )) or (resid 901 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 902 and (n \ ame N or name CA or name C or name O or name CB or name CG or name SD or name CE \ )) or (resid 903 and (name N or name CA or name C or name O or name CB )) or (r \ esid 904 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 905 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 906 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 907 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 908 and (name N or \ name CA or name C or name O )) or (resid 909 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 910 and (name \ N or name CA or name C or name O )) or (resid 911 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 912 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 913 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me OE1 or name NE2)) or (resid 914 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2)) or (resid 915 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 916 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2)) or (resid 917 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or \ (resid 918 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name OE1 or name OE2)) or (resid 919 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name ND2)) or (resid 920 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 921 and (name N or name CA or name C or name O or name C \ B or name CG or name CD or name CE or name NZ )) or (resid 922 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 923 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2 or name CD1)) or (resid 924 and (name N or name CA or name C or name O or \ name CB )) or (resid 925 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name ND2)) or (resid 926 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resi \ d 927 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 928 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 929 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 930 and (name N or name CA or name C or name O or name CB )) or (resid \ 931 and (name N or name CA or name C or name O or name CB or name CG1 or name C \ G2 or name CD1)) or (resid 932 and (name N or name CA or name C or name O )) or \ (resid 933 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 934 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 935 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 936 and (name N or name CA or name C or name O or name C \ B or name CG or name OD1 or name OD2)) or (resid 937 and (name N or name CA or n \ ame C or name O or name CB or name OG )) or (resid 938 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 939 \ through 940 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 941 and (name N or name CA or name C or name O or name CB or name OG1 \ or name CG2)) or (resid 942 and (name N or name CA or name C or name O or name C \ B )) or (resid 943 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 944 and (name N or name CA or name C or name O or name CB )) or \ (resid 945 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 946 and (name N or name CA or name C or name O \ )) or (resid 947 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name CE or name NZ )) or (resid 948 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 949 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 950 and (name N or name CA or name C or name O or n \ ame CB or name CG or name OD1 or name OD2)) or (resid 951 through 952 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 953 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 954 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name OE1 or name NE2)) or (resid 955 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or ( \ resid 956 and (name N or name CA or name C or name O or name CB )) or (resid 957 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name NE2)) or (resid 958 and (name N or name CA or name C or name O \ or name CB )) or (resid 959 and (name N or name CA or name C or name O or name C \ B or name CG or name CD1 or name CD2)) or (resid 960 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 961 an \ d (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or \ (resid 962 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 963 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 964 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name CE or name NZ )) or (resi \ d 965 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name NE2)) or (resid 966 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 967 through 968 a \ nd (name N or name CA or name C or name O or name CB or name OG )) or (resid 969 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name ND2)) or (resid 970 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (res \ id 971 and (name N or name CA or name C or name O )) or (resid 972 and (name N o \ r name CA or name C or name O or name CB )) or (resid 973 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid \ 974 through 975 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 976 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 977 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2)) or (resid 978 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 97 \ 9 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name OD2)) or (resid 980 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2 or name CD1)) or (resid 981 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 982 an \ d (name N or name CA or name C or name O or name CB or name OG )) or (resid 983 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame NE or name CZ or name NH1 or name NH2)) or (resid 984 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 9 \ 85 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name OD2)) or (resid 986 through 987 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 988 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (r \ esid 989 and (name N or name CA or name C or name O or name CB )) or (resid 990 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 991 and (name N or name CA or name C or name O o \ r name CB or name CG1 or name CG2)) or (resid 992 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resi \ d 993 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 994 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name OD2)) or (resid 995 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or na \ me NH1 or name NH2)) or (resid 996 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2)) or (resid 997 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resi \ d 998 and (name N or name CA or name C or name O or name CB or name OG1 or name \ CG2)) or (resid 999 and (name N or name CA or name C or name O )) or (resid 1000 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 1001 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 1002 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name NE2)) or (resid 1003 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 1004 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2)) or (resid 1005 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 1006 and (name N or name CA or name C or name O or name \ CB or name OG1 or name CG2)) or (resid 1007 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ or name OH )) or (resid 1008 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 1009 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 1010 through 1011 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name NE2)) or (resid 1012 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2)) or (resid 1013 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (r \ esid 1014 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name NE or name CZ or name NH1 or name NH2)) or (resid 1015 through 101 \ 6 and (name N or name CA or name C or name O or name CB )) or (resid 1017 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name OE2)) or (resid 1018 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2 or name CD1)) or (resid 1019 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or n \ ame NH1 or name NH2)) or (resid 1020 and (name N or name CA or name C or name O \ or name CB )) or (resid 1021 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 1022 and (name N or name CA or name C or name O or na \ me CB )) or (resid 1023 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 1024 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1025 thro \ ugh 1026 and (name N or name CA or 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name NZ )) or (resid 1046 \ and (name N or name CA or name C or name O )) or (resid 1047 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or (resid 1048 and (name N or name CA or \ name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or na \ me NE2)) or (resid 1049 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 1050 and (name N or name CA or name \ C or name O or name CB or name CG or name SD or name CE )) or (resid 1051 and ( \ name N or name CA or name C or name O or name CB or name OG )) or (resid 1052 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 1053 and (name N or name \ CA or name C or name O or name CB or name CG or name CD )) or (resid 1054 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name NE2)) or (resid 1055 and (name N or name CA or name C or name O or nam \ e CB or name OG )) or (resid 1056 and (name N or name CA or name C or name O or \ name CB )) or (resid 1057 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 1058 and (name N or name CA or name C or name \ O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (r \ esid 1059 and (name N or name CA or name C or name O )) or (resid 1060 through 1 \ 061 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 1062 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1063 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 1064 and (name N or name CA or name C or name O or name CB \ or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 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N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2) \ ) or (resid 1075 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1076 t \ hrough 1077 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 1078 and (name N or name CA or name C or name O or name CB \ )) or (resid 1079 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 1080 and (name N or name CA or name C or name O or n \ ame CB )) or (resid 1081 and (name N or name CA or name C or name O or name CB o \ r name CG1 or name CG2 or name CD1)) or (resid 1082 and (name N or name CA or na \ me C or name O or name CB or name SG )) or (resid 1083 and (name N or name CA or \ name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or n \ ame NE2)) or (resid 1084 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name OD2)) or (resid 1085 and (name N or name CA or nam \ e C or name O )) or (resid 1086 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name CE or name NZ )) or (resid 1087 and (name N \ or name CA or name C or name O or name CB )) or (resid 1088 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 \ or name NE2)) or (resid 1089 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 1090 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )) or (resid 1091 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid \ 1092 and (name N or name CA or name C or name O or name CB or name CG or name CD \ or name OE1 or name OE2)) or (resid 1093 and (name N or name CA or name C or na \ me O )) or (resid 1094 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2)) or (resid 1095 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name C \ Z )) or (resid 1096 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2)) or (resid 1097 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 1098 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name ND2)) or (resid 1099 and (name N or n \ ame CA or name C or name O )) or (resid 1100 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1101 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 \ or name NE2)) or (resid 1102 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or na \ me CZ2 or name CZ3 or name CH2)) or (resid 1103 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 \ or name CZ )) or (resid 1104 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 1105 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1106 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE2) \ ) or (resid 1107 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 1108 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 1109 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1 \ 110 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1111 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 1112 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 1113 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid \ 1114 through 1115 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2 or name CD1)) or (resid 1116 through 1117 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 1118 and (na \ me N or name CA or name C or name O or name CB or name CG or name OD1 or name OD \ 2)) or (resid 1119 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 1120 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1121 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 1122 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2)) or (resid 1123 and (name N or name CA \ or name C or name O or name CB or name OG )) or (resid 1124 and (name N or name \ CA or name C or name O )) or (resid 1125 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 1126 and (name N o \ r name CA or name C or name O or name CB or name SG )) or (resid 1127 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 1128 through 1129 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 1130 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1131 and (name \ N or name CA or name C or name O )) or (resid 1132 and (name N or name CA or na \ me C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1133 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 1134 through 1135 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name ND2)) or (resid 1136 and (name N or name CA or n \ ame C or name O or name CB or name OG1 or name CG2)) or (resid 1137 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 11 \ 38 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1139 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 1140 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD )) or (resid 1141 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD1 or name CD2)) or (resid 1142 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE \ 2)) or (resid 1143 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 1144 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name OE2)) or (resid 1145 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 1146 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name OD2)) or (resid 1147 and (name N or name CA or name C or na \ me O or name CB or name OG )))) selection = (chain 'B' and ((resid 14 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name NE2)) or (resid 15 and (name N or name \ CA or name C or name O or name CB or name SG )) or (resid 16 and (name N or nam \ e CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 17 and ( \ name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 18 and (name N or name 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N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 30 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 31 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 32 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 33 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 34 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name NE or \ name CZ or name NH1 or name NH2)) or (resid 35 and (name N or name CA or name C \ or name O )) or (resid 36 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2)) or (resid 37 through 38 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ or name OH )) or (resid 39 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD )) or (resid 40 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 41 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e CE or name NZ )) or (resid 42 and (name N or name CA or name C or name O or na \ me CB or name CG1 or name CG2)) or (resid 43 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ )) or (resid 44 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 4 \ 5 through 46 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 47 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2)) or (resid 48 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 49 and (name N or name CA or nam \ e C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name \ NE2)) or (resid 50 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 51 and (name N or name CA or name C or name O or name CB or nam \ e OG1 or name CG2)) or (resid 52 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name NE2)) or (resid 53 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) o \ r (resid 54 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 55 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 56 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2)) or (resid 57 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 58 through 59 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name \ CE1 or name CE2 or name CZ )) or (resid 60 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 61 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 62 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 63 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 64 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or name CZ2 or name C \ Z3 or name CH2)) or (resid 65 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 66 and (name N or name CA or name C or name O or name CB or name CG or na \ me ND1 or name CD2 or name CE1 or name NE2)) or (resid 67 and (name N or name CA \ or name C or name O or name CB )) or (resid 68 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 69 and (na \ me N or name CA or name C or name O or name CB or name CG or name ND1 or name CD \ 2 or name CE1 or name NE2)) or (resid 77 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name CE or name NZ )) or (resid 78 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name N \ E or name CZ or name NH1 or name NH2)) or (resid 79 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ )) or (resid 80 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name OD2)) or (resid 81 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 82 \ and (name N or name CA or name C or name O or name CB or name CG or name CD )) o \ r (resid 83 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2)) or (resid 84 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2)) or (resid 85 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 86 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ )) or (resid 87 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 88 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or ( \ resid 89 and (name N or name CA or name C or name O )) or (resid 90 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 91 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 92 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ )) or (resid 93 and (name N or name CA or na \ me C or name O or name CB )) or (resid 94 and (name N or name CA or name C or na \ me O or name CB or name OG )) or (resid 95 and (name N or name CA or name C or n \ ame O or name CB or name OG1 or name CG2)) or (resid 96 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or \ (resid 97 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 98 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 99 and (name N or name CA or name C o \ r name O or name CB or name CG or name OD1 or name ND2)) or (resid 100 through 1 \ 01 and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 \ or name CD1)) or (resid 102 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (res \ id 103 and (name N or name CA or name C or name O )) or (resid 104 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or n \ ame NE1 or name CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid \ 105 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2 or name CD1)) or (resid 106 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 107 and (name N or name CA or name C or name O )) or (resid 108 through 1 \ 09 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2 \ )) or (resid 110 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or (resid 111 and (name N or name CA or name C or na \ me O or name CB or name CG or name OD1 or name OD2)) or (resid 112 and (name N o \ r name CA or name C or name O or name CB or name OG )) or (resid 113 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name CE or n \ ame NZ )) or (resid 114 and (name N or name CA or name C or name O or name CB or \ name OG1 or name CG2)) or (resid 115 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 116 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 117 thro \ ugh 118 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2)) or (resid 119 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2 or name CD1)) or (resid 120 and (name N or name C \ A or name C or name O or name CB or name CG1 or name CG2)) or (resid 121 through \ 122 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name ND2)) or (resid 123 and (name N or name CA or name C or name O or name \ CB )) or (resid 124 and (name N or name CA or name C or name O or name CB or na \ me OG1 or name CG2)) or (resid 125 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2)) or (resid 126 through 127 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resi \ d 128 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 129 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name CE or name NZ )) or (resid 130 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 131 \ and (name N or name CA or name C or name O or name CB or name SG )) or (resid 1 \ 32 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name OE1 or name OE2)) or (resid 133 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 134 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name OE1 or name NE2)) or (resid 135 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ )) or (resid 136 and (name N or name CA or name C or name O \ or name CB or name SG )) or (resid 137 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 138 and (name N or n \ ame CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or (r \ esid 139 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD )) or (resid 140 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1 \ 41 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2)) or (resid 142 and (name N or name CA or name C or name O )) or (re \ sid 143 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2)) or (resid 144 through 145 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or \ name OH )) or (resid 146 and (name N or name CA or name C or name O or name CB \ or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 147 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name C \ E or name NZ )) or (resid 148 through 149 and (name N or name CA or name C or na \ me O or name CB or name CG or name OD1 or name ND2)) or (resid 150 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name CE or nam \ e NZ )) or (resid 151 and (name N or name CA or name C or name O or name CB or n \ ame OG )) or (resid 152 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or name CZ2 \ or name CZ3 or name CH2)) or (resid 153 and (name N or name CA or name C or nam \ e O or name CB or name CG or name SD or name CE )) or (resid 154 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name CE or name \ NZ )) or (resid 155 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 156 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name OE1 or name OE2)) or (resid 157 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 o \ r name CE2 or name CZ )) or (resid 158 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2 \ )) or (resid 159 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2)) or (resid 160 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or na \ me OH )) or (resid 161 through 162 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 163 and (name N or name CA or name C or name O \ or name CB )) or (resid 164 through 165 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 166 and (name N or \ name CA or name C or name O or name CB or name SG )) or (resid 167 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 168 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ )) or (resid 169 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name OE \ 2)) or (resid 170 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or ( \ resid 171 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2)) or (resid 172 and (name N or name CA or name C or name O or name CB or \ name OG )) or (resid 173 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name NE2)) or (resid 174 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD )) or (resid 175 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2 or name CE1 or name CE2 or name CZ )) or (resid 176 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 177 \ and (name N or name CA or name C or name O or name CB or name CG or name SD or \ name CE )) or (resid 178 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name OD2)) or (resid 179 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 180 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name OE2)) or (resid 181 and (name N or name CA or name C or name O )) or \ (resid 182 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 183 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 18 \ 4 and (name N or name CA or name C or name O )) or (resid 185 and (name N or nam \ e CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (res \ id 186 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 187 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name CE or na \ me NZ )) or (resid 188 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 189 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2)) or (resid 190 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name NE \ or name CZ or name NH1 or name 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CD1 or name CD2)) or \ (resid 217 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD )) or (resid 218 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name OE1 or name NE2)) or (resid 219 and (name N or name \ CA or name C or name O )) or (resid 220 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 221 and (name N or name CA or name C or name O or name CB or na \ me OG )) or (resid 222 and (name N or name CA or name C or name O or name CB )) \ or (resid 223 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 224 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 225 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD )) or (re \ sid 226 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2)) or (resid 227 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2)) or (resid 228 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name OD2)) or (resid 229 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ )) or (resid 230 and (name N or name CA or name C or name O or name CB or name C \ G or name CD )) or (resid 231 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 232 and (name N or name CA o \ r name C or name O )) or (resid 233 and (name N or name CA or name C or name O o \ r name CB or name CG1 or name CG2 or name CD1)) or (resid 234 and (name N or nam \ e CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (res \ id 235 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 236 and (name N or name CA or name C or name O or 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(name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e NE or name CZ or name NH1 or name NH2)) or (resid 247 through 256 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 257 and (name \ N or name CA or name C or name O )) or (resid 258 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name NE1 or name C \ E2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 259 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 260 \ and (name N or name CA or name C or name O or name CB )) or (resid 261 and (nam \ e N or name CA or name C or name O )) or (resid 262 through 264 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 265 through 266 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or n \ ame CE1 or name CE2 or name CZ or name OH )) or (resid 267 and (name N or name C \ A or name 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name CA or nam \ e C or name O or name CB or name OG1 or name CG2)) or (resid 316 and (name N or \ name CA or name C or name O or name CB or name OG )) or (resid 317 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 318 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 319 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name NE \ or name CZ or name NH1 or name NH2)) or (resid 320 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 321 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ NE2)) or (resid 322 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD )) or (resid 323 and (name N or name CA or name C or name O or \ name CB or name OG1 or name CG2)) or (resid 324 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid \ 325 and (name N or name CA or name C or name O or name CB or name OG )) or (resi \ d 326 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 327 and (name N or name CA or name C or name O or na \ me CB or name CG1 or name CG2)) or (resid 328 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or n \ ame NH2)) or (resid 329 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid \ 330 and (name N or name CA or name C or name O or name CB or name CG or name CD \ )) or (resid 331 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 332 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2 or name CD1)) or (resid 333 and (name N \ or name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 3 \ 34 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 335 and (name N or name CA or name C or name O or name C \ B or name CG or name CD1 or name CD2)) or (resid 336 and (name N or name CA or n \ ame C or name O or name CB or name SG )) or (resid 337 and (name N or name CA or \ name C or name O or name CB or name CG or name CD )) or (resid 338 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 339 and (name N or name CA or name \ C or name O )) or (resid 340 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name OE1 or name OE2)) or (resid 341 and (name N or \ name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 342 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD1 or n \ ame CD2 or name 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CA or name C or name O or name CB or nam \ e CG or name OD1 or name ND2)) or (resid 361 and (name N or name CA or name C or \ name O or name CB or name SG )) or (resid 362 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2)) or (resid 363 and (name N or name \ CA or name C or name O or name CB )) or (resid 364 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 365 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 366 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 367 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 368 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2)) or (resid 369 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 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(name N or name CA or \ name C or name O or name CB or name SG )) or (resid 380 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH )) or (resid 381 and (name N or name CA or name \ C or name O )) or (resid 382 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 383 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 384 and (name N or name CA or name C or \ name O or name CB or name CG or name CD )) or (resid 385 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 386 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ )) or (resid 387 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 388 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 389 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or nam \ e OD2)) or (resid 390 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2)) or (resid 391 and (name N or name CA or name C \ or name O or name CB or name SG )) or (resid 392 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE \ 2 or name CZ )) or (resid 393 and (name N or name CA or name C or name O or name \ CB or name OG1 or name CG2)) or (resid 394 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 395 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 3 \ 96 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 397 and ( \ name N or name CA or name C or name O or name CB )) or (resid 398 and (name N 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or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 465 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD or name OE1 or name OE2)) or (resid 466 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or na \ me NH1 or name NH2)) or (resid 467 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name OD2)) or (resid 468 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resi \ d 469 and (name N or name CA or name C or name O or name CB or name OG )) or (re \ sid 470 and (name N or name CA or name C or name O or name CB or name OG1 or nam \ e CG2)) or (resid 471 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name OE1 or name OE2)) or (resid 472 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid \ 473 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 474 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 475 and (name N or name CA or name C or name O or na \ me CB )) or (resid 476 and (name N or name CA or name C or name O )) or (resid 4 \ 77 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 478 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2)) or (resid 479 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 480 and (name N or name CA or name C or name O or na \ me CB or name SG )) or (resid 481 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2)) or (resid 482 and (name N or name C \ A or name C or name O )) or (resid 483 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 484 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (r \ esid 485 and (name N or name CA or name C or name O )) or (resid 486 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 487 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 488 and ( \ name N or name CA or name C or name O or name CB or name SG )) or (resid 489 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 490 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 491 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 492 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 493 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 494 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 495 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 o \ r name CZ or name OH )) or (resid 496 and (name N or name CA or name C or name O \ )) or (resid 497 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 498 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me OE1 or name NE2)) or (resid 499 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 500 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 501 and (name N or nam \ e CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (res \ id 502 and (name N or name CA or name C or name O )) or (resid 503 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 504 \ and (name N or name CA or name C or name O )) or (resid 505 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or (resid 506 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (r \ esid 507 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD )) or (resid 508 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) \ or (resid 509 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 510 through \ 512 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 513 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 514 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 515 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ )) or (resid 516 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name OE2)) or (resid 517 through 518 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2)) or (resid 519 and (name N or name CA or name C or name O or name CB or name \ CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 520 and (name N \ or name CA or name C or name O or name CB )) or (resid 521 and (name N or name C \ A or name C or name O or name CB or name CG or name CD )) or (resid 522 and (nam \ e N or name CA or name C or name O or name CB )) or (resid 523 and (name N or na \ me CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 524 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 525 and (name N or name CA or name C or name O or name CB or name SG )) o \ r (resid 526 and (name N or name CA or name C or name O )) or (resid 527 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD )) or (resi \ d 528 through 529 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name CE or name NZ )) or (resid 530 and (name N or name CA or n \ ame C or name O or name CB or name OG )) or (resid 531 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 532 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 533 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 534 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 535 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name CE or name NZ )) or (re \ sid 536 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name ND2)) or (resid 537 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name CE or name NZ )) or (resid 538 and (name N \ or name CA or name C or name O or name CB or name SG )) or (resid 539 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 540 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 541 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or ( \ resid 542 and (name N or name CA or name C or name O or name CB or name CG or na \ me OD1 or name ND2)) or (resid 543 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ ) \ ) or (resid 544 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name ND2)) or (resid 545 and (name N or name CA or name C or nam \ e O )) or (resid 546 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD1 or name CD2)) or (resid 547 and (name N or name CA or name C o \ r name O or name CB or name OG1 or name CG2)) or (resid 548 and (name N or name \ CA or name C or name O )) or (resid 549 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 550 and (name N or name CA or \ name C or name O )) or (resid 551 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2)) or (resid 552 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2)) or (resid 553 and (na \ me N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (res \ id 554 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name OE2)) or (resid 555 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 556 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 557 through 55 \ 8 and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name CE or name NZ )) or (resid 559 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 560 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 561 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD )) or (resid 562 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ )) or (resid 563 through 564 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid \ 565 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 566 and (name N or \ name CA or name C or name O )) or (resid 567 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or n \ ame NH2)) or (resid 568 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name OD2)) or (resid 569 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 570 and ( \ name N or name CA or name C or name O or name CB )) or (resid 571 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or \ (resid 572 through 573 and (name N or name CA or name C or name O or name CB or \ name OG1 or name CG2)) or (resid 574 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name OD2)) or (resid 575 and (name N or nam \ e CA or name C or name O or name CB )) or (resid 576 and (name N or name CA or n \ ame C or name O or name CB or name CG1 or name CG2)) or (resid 577 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name NE or nam \ e CZ or name NH1 or name NH2)) or (resid 578 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name OD2)) or (resid 579 and (name \ N or name CA or name C or name O or name CB or name CG or name CD )) or (resid 5 \ 80 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name OE1 or name NE2)) or (resid 581 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 582 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 583 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name OE2)) or (resid 584 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 585 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 586 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 587 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 588 and (name N or name CA o \ r name C or name O or name CB or name OG1 or name CG2)) or (resid 589 and (name \ N or name CA or name C or name O or name CB or name CG or name CD )) or (resid 5 \ 90 and (name N or name CA or name C or name O or name CB or name SG )) or (resid \ 591 and (name N or name CA or name C or name O or name CB or name OG )) or (res \ id 592 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 593 through 594 \ and (name N or name CA or name C or name O )) or (resid 595 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 596 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 597 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or ( \ resid 598 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2 or name CD1)) or (resid 599 and (name N or name CA or name C or name O o \ r name CB or name OG1 or name CG2)) or (resid 600 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 601 and (name N or na \ me CA or name C or name O )) or (resid 602 and (name N or name CA or name C or n \ ame O or name CB or name OG1 or name CG2)) or (resid 603 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 60 \ 4 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2) \ ) or (resid 605 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 606 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 607 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 608 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 609 and (name N or name CA or name C or name O or name CB )) or (resid \ 610 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 611 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 612 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or n \ ame CZ or name OH )) or (resid 613 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name OE1 or name NE2)) or (resid 614 and (name \ N or name CA or name C or name O )) or (resid 615 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 616 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or ( \ resid 617 and (name N or name CA or name C or name O or name CB or name SG )) or \ (resid 618 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 619 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name OE2)) or (resid 620 and (name N or nam \ e CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 641 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 642 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2)) or (resid 643 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ ) \ ) or (resid 644 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name OE1 or name NE2)) or (resid 645 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 646 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name NE or name \ CZ or name NH1 or name NH2)) or (resid 647 and (name N or name CA or name C or \ name O or name CB )) or (resid 648 and (name N or name CA or name C or name O )) \ or (resid 649 and (name N or name CA or name C or name O or name CB or name SG \ )) or (resid 650 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or (resid 651 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 652 and (name N \ or name CA or name C or name O )) or (resid 653 and (name N or name CA or name C \ or name O or name CB )) or (resid 654 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 655 and ( \ name N or name CA or name C or name O or name CB or name CG or name ND1 or name \ CD2 or name CE1 or name NE2)) or (resid 656 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 657 through 658 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 659 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 660 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (r \ esid 661 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD or name OE1 or name OE2)) or (resid 662 and (name N or name CA or name C or \ name O or name CB or name SG )) or (resid 663 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name OD2)) or (resid 664 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD \ 1)) or (resid 665 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 666 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2 or name CD1)) or (resid 667 and (name N or name CA \ or name C or name O )) or (resid 668 and (name N or name CA or name C or name O \ or name CB )) or (resid 669 and (name N or name CA or name C or name O )) or (re \ sid 670 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2 or name CD1)) or (resid 671 and (name N or name CA or name C or name O or \ name CB or name SG )) or (resid 672 and (name N or name CA or name C or name O o \ r name CB )) or (resid 673 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 674 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name \ OH )) or (resid 675 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD or name OE1 or name NE2)) or (resid 676 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 689 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 690 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 691 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 692 through 693 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2 or name CD1)) or (resid 694 and (name N \ or name CA or name C or name O or name CB )) or (resid 695 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ or name OH )) or (resid 696 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 697 and (name N or \ name CA or name C or name O or name CB or name CG or name SD or name CE )) or ( \ resid 698 and (name N or name CA or name C or name O or name CB or name OG )) or \ (resid 699 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 700 and (name N or name CA or name C or name O \ )) or (resid 701 and (name N or name CA or name C or name O or name CB )) or (re \ sid 702 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name OE2)) or (resid 703 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 704 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 705 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 706 and (name N or name CA or name C or name O or name CB )) or (resid 707 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 708 and (name N \ or name CA or name C or name O or name 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and (name N or name \ CA or name C or name O or name CB or name OG )) or (resid 731 and (name N or na \ me CA or name C or name O or name CB or name CG or name SD or name CE )) or (res \ id 732 and (name N or name CA or name C or name O or name CB or name OG1 or name \ CG2)) or (resid 733 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD or name CE or name NZ )) or (resid 734 and (name N or name CA o \ r name C or name O or name CB or name OG1 or name CG2)) or (resid 735 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 736 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resi \ d 737 and (name N or name CA or name C or name O or name CB or name CG or name O \ D1 or name OD2)) or (resid 738 and (name N or name CA or name C or name O or nam \ e CB or name SG )) or (resid 739 and (name N or name CA or name C or name O or n \ ame CB or name OG1 or name CG2)) or (resid 740 and (name N or name 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\ N or name CA or name C or name O or name CB or name OG )) or (resid 751 and (nam \ e N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2 \ )) or (resid 752 through 754 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2)) or (resid 755 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or ( \ resid 756 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 75 \ 7 and (name N or name CA or name C or name O )) or (resid 758 and (name N or nam \ e CA or name C or name O or name CB or name OG )) or (resid 759 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name \ CE1 or name CE2 or name CZ )) or (resid 760 and (name N or name CA or name C or \ name O or name CB or name SG )) or (resid 761 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 762 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE2 \ )) or (resid 763 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or (resid 764 and (name N or name CA or name C or na \ me O or name CB or name CG or name OD1 or name ND2)) or (resid 765 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name NE or nam \ e CZ or name NH1 or name NH2)) or (resid 766 and (name N or name CA or name C or \ name O or name CB )) or (resid 767 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD1 or name CD2)) or (resid 768 and (name N or name \ CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 769 and ( \ name N or name CA or name C or name O )) or (resid 770 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 771 \ and (name N or name CA or name C or name O or name CB )) or (resid 772 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resi \ d 773 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name OE2)) or (resid 774 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 775 an \ d (name N or name CA or name C or name O or name CB or name CG or name OD1 or na \ me OD2)) or (resid 776 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name CE or name NZ )) or (resid 777 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 7 \ 78 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2 \ )) or (resid 779 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name NE2)) or (resid 780 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (r \ esid 781 and (name N or name CA or name C or name O or name CB or name CG1 or na \ me CG2)) or (resid 782 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid \ 783 and (name N or name CA or name C or name O or name CB )) or (resid 784 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name NE2)) or (resid 785 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2)) or (resid 786 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 787 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name NE2)) or (resid 788 and (name N or name CA or name C or name O o \ r name CB or name CG1 or name CG2 or name CD1)) or (resid 789 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name C \ E1 or name CE2 or name CZ or name OH )) or (resid 790 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name CE or name NZ )) or (r \ esid 791 and (name N or name CA or name C or name O or name CB or name OG1 or na \ me CG2)) or (resid 792 through 793 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 794 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 795 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name CE \ or name NZ )) or (resid 796 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name OD2)) or (resid 797 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or na \ me CE2 or name CZ )) or (resid 798 through 799 and (name N or name CA or name C \ or name O )) or (resid 800 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (re \ sid 801 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name ND2)) or (resid 802 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) \ or (resid 803 and (name N or name CA or name C or name O or name CB or name OG ) \ ) or (resid 804 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name OE1 or name NE2)) or (resid 805 and (name N or name CA or na \ me C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 806 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2)) or (resid 807 and (name N or name CA or name C or name O or name CB or \ name CG or name CD )) or (resid 808 and (name N or name CA or name C or name O o \ r name CB or name CG or name OD1 or name OD2)) 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name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 819 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name OE1 or n \ ame OE2)) or (resid 820 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name OD2)) or (resid 821 through 822 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resi \ d 823 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 824 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 825 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name CE or name NZ )) or (resid 826 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2)) or (resid 827 and (name N or name \ CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 848 and ( \ name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 849 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD1 or name CD2)) or (resid 850 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 851 and (name \ N or name CA or name C or name O or name CB or name SG )) or (resid 852 and (na \ me N or name CA or name C or name O or name CB )) or (resid 853 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ NE2)) or (resid 854 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name CE or name NZ )) or (resid 855 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or n \ ame CE2 or name CZ )) or (resid 856 and (name N or name CA or name C or name O o \ r name CB or name CG or name OD1 or name ND2)) or (resid 857 and (name N or name \ CA or name C or name O )) or (resid 858 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD1 or name CD2)) or (resid 859 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 860 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) \ or (resid 861 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 862 through 863 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD )) or (resid 864 through 865 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2)) or (resid 866 and (name N or name CA or name C or name O or name CB or na \ me OG1 or name CG2)) or (resid 867 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name OD2)) or (resid 868 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name OE1 or name OE2) \ ) or (resid 869 and (name N or name CA or name C or name O or name CB or name CG \ or name SD or name CE )) or (resid 870 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2 or name CD1)) or (resid 871 and (name N or \ name CA or name C or name O or name CB )) or (resid 872 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name OE1 or name NE2)) o \ r (resid 873 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid \ 874 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2)) or (resid 875 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 876 and (name N or name CA or name C or name O or name CB )) or \ (resid 877 through 878 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 879 and (name N or name CA or name \ C or name O or name CB )) or (resid 880 and (name N or name CA or name C or name \ O )) or (resid 881 and (name N or name CA or name C or name O or name CB or nam \ e OG1 or name CG2)) or (resid 882 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 883 and (name N or name \ CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 884 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 885 and \ (name N or name CA or name C or name O )) or (resid 886 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name NE1 or \ name CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 887 and (na \ me N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (res \ id 888 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 889 and (name N \ or name CA or name C or name O )) or (resid 890 and (name N or name CA or name C \ or name O or name CB )) or (resid 891 and (name N or name CA or name C or name \ O )) or (resid 892 through 893 and (name N or name CA or name C or name O or nam \ e CB )) or (resid 894 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2)) or (resid 895 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 8 \ 96 and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 \ or name CD1)) or (resid 897 and (name N or name CA or name C or name O or name \ CB or name CG or name CD )) or (resid 898 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or na \ me CZ )) or (resid 899 and (name N or name CA or name C or name O or name CB )) \ or (resid 900 and (name N or name CA or name C or name O or name CB or name CG o \ r name SD or name CE )) or (resid 901 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 902 and (n \ ame N or name CA or name C or name O or name CB or name CG or name SD or name CE \ )) or (resid 903 and (name N or name CA or name C or name O or name CB )) or (r \ esid 904 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 905 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 906 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 907 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 908 and (name N or \ name CA or name C or name O )) or (resid 909 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 910 and (name \ N or name CA or name C or name O )) or (resid 911 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 912 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 913 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me OE1 or name NE2)) or (resid 914 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2)) or (resid 915 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 916 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2)) or (resid 917 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or \ (resid 918 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name OE1 or name OE2)) or (resid 919 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name ND2)) or (resid 920 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 921 and (name N or name CA or name C or name O or name C \ B or name CG or name CD or name CE or name NZ )) or (resid 922 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 923 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2 or name CD1)) or (resid 924 and (name N or name CA or name C or name O or \ name CB )) or (resid 925 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name ND2)) or (resid 926 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resi \ d 927 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 928 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 929 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 930 and (name N or name CA or name C or name O or name CB )) or (resid \ 931 and (name N or name CA or name C or name O or name CB or name CG1 or name C \ G2 or name CD1)) or (resid 932 and (name N or name CA or name C or name O )) or \ (resid 933 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 934 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 935 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 936 and (name N or name CA or name C or name O or name C \ B or name CG or name OD1 or name OD2)) or (resid 937 and (name N or name CA or n \ ame C or name O or name CB or name OG )) or (resid 938 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 939 \ through 940 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 941 and (name N or name CA or name C or name O or name CB or name OG1 \ or name CG2)) or (resid 942 and (name N or name CA or name C or name O or name C \ B )) or (resid 943 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 944 and (name N or name CA or name C or name O or name CB )) or \ (resid 945 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 946 and (name N or name CA or name C or name O \ )) or (resid 947 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name CE or name NZ )) or (resid 948 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 949 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 950 and (name N or name CA or name C or name O or n \ ame CB or name CG or name OD1 or name OD2)) or (resid 951 through 952 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 953 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 954 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name OE1 or name NE2)) or (resid 955 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or ( \ resid 956 and (name N or name CA or name C or name O or name CB )) or (resid 957 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name NE2)) or (resid 958 and (name N or name CA or name C or name O \ or name CB )) or (resid 959 and (name N or name CA or name C or name O or name C \ B or name CG or name CD1 or name CD2)) or (resid 960 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 961 an \ d (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or \ (resid 962 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 963 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 964 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name CE or name NZ )) or (resi \ d 965 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name NE2)) or (resid 966 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 967 through 968 a \ nd (name N or name CA or name C or name O or name CB or name OG )) or (resid 969 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name ND2)) or (resid 970 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (res \ id 971 and (name N or name CA or name C or name O )) or (resid 972 and (name N o \ r name CA or name C or name O or name CB )) or (resid 973 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid \ 974 through 975 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 976 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 977 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2)) or (resid 978 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 97 \ 9 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name OD2)) or (resid 980 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2 or name CD1)) or (resid 981 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 982 an \ d (name N or name CA or name C or name O or name CB or name OG )) or (resid 983 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame NE or name CZ or name NH1 or name NH2)) or (resid 984 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 9 \ 85 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name OD2)) or (resid 986 through 987 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 988 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (r \ esid 989 and (name N or name CA or name C or name O or name CB )) or (resid 990 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 991 and (name N or name CA or name C or name O o \ r name CB or name CG1 or name CG2)) or (resid 992 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resi \ d 993 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 994 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name OD2)) or (resid 995 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or na \ me NH1 or name NH2)) or (resid 996 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2)) or (resid 997 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resi \ d 998 and (name N or name CA or name C or name O or name CB or name OG1 or name \ CG2)) or (resid 999 and (name N or name CA or name C or name O )) or (resid 1000 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 1001 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 1002 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name NE2)) or (resid 1003 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 1004 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2)) or (resid 1005 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 1006 and (name N or name CA or name C or name O or name \ CB or name OG1 or name CG2)) or (resid 1007 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ or name OH )) or (resid 1008 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 1009 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 1010 through 1011 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name NE2)) or (resid 1012 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2)) or (resid 1013 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (r \ esid 1014 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name NE or name CZ or name NH1 or name NH2)) or (resid 1015 through 101 \ 6 and (name N or name CA or name C or name O or name CB )) or (resid 1017 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name OE2)) or (resid 1018 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2 or name CD1)) or (resid 1019 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or n \ ame NH1 or name NH2)) or (resid 1020 and (name N or name CA or name C or name O \ or name CB )) or (resid 1021 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 1022 and (name N or name CA or name C or name O or na \ me CB )) or (resid 1023 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 1024 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1025 thro \ ugh 1026 and (name N or name CA or name C or name O or name CB )) or (resid 1027 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 1028 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 1029 and (name N or name CA or na \ me C or name O or name CB or name CG or name SD or name CE )) or (resid 1030 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 1031 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 1032 and (name N or name CA or name C or name O \ or name CB or name SG )) or (resid 1033 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 1034 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1035 \ and (name N or name CA or name C or name O )) or (resid 1036 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE \ 2)) or (resid 1037 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 1038 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name CE or name NZ )) or (resid 1039 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or n \ ame NH1 or name NH2)) or (resid 1040 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 1041 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 1042 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 1043 and (name N or name \ CA or name C or name O or name CB or name SG )) or (resid 1044 and (name N or na \ me CA or name C or name O )) or (resid 1045 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 1046 \ and (name N or name CA or name C or name O )) or (resid 1047 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or (resid 1048 and (name N or name CA or \ name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or na \ me NE2)) or (resid 1049 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 1050 and (name N or name CA or name \ C or name O or name CB or name CG or name SD or name CE )) or (resid 1051 and ( \ name N or name CA or name C or name O or name CB or name OG )) or (resid 1052 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 1053 and (name N or name \ CA or name C or name O or name CB or name CG or name CD )) or (resid 1054 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name NE2)) or (resid 1055 and (name N or name CA or name C or name O or nam \ e CB or name OG )) or (resid 1056 and (name N or name CA or name C or name O or \ name CB )) or (resid 1057 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 1058 and (name N or name CA or name C or name \ O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (r \ esid 1059 and (name N or name CA or name C or name O )) or (resid 1060 through 1 \ 061 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 1062 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1063 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 1064 and (name N or name CA or name C or name O or name CB \ or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 1065 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 1066 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 1067 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name O \ H )) or (resid 1068 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2)) or (resid 1069 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 1070 and (name N or name CA or name \ C or name O or name CB )) or (resid 1071 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 1072 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name OE2)) or (resid 1073 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name CE or name NZ )) or (resid 1074 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2) \ ) or (resid 1075 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1076 t \ hrough 1077 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 1078 and (name N or name CA or name C or name O or name CB \ )) or (resid 1079 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 1080 and (name N or name CA or name C or name O or n \ ame CB )) or (resid 1081 and (name N or name CA or name C or name O or name CB o \ r name CG1 or name CG2 or name CD1)) or (resid 1082 and (name N or name CA or na \ me C or name O or name CB or name SG )) or (resid 1083 and (name N or name CA or \ name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or n \ ame NE2)) or (resid 1084 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name OD2)) or (resid 1085 and (name N or name CA or nam \ e C or name O )) or (resid 1086 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name CE or name NZ )) or (resid 1087 and (name N \ or name CA or name C or name O or name CB )) or (resid 1088 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 \ or name NE2)) or (resid 1089 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 1090 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )) or (resid 1091 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid \ 1092 and (name N or name CA or name C or name O or name CB or name CG or name CD \ or name OE1 or name OE2)) or (resid 1093 and (name N or name CA or name C or na \ me O )) or (resid 1094 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2)) or (resid 1095 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name C \ Z )) or (resid 1096 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2)) or (resid 1097 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 1098 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name ND2)) or (resid 1099 and (name N or n \ ame CA or name C or name O )) or (resid 1100 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1101 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 \ or name NE2)) or (resid 1102 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or na \ me CZ2 or name CZ3 or name CH2)) or (resid 1103 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 \ or name CZ )) or (resid 1104 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 1105 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1106 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE2) \ ) or (resid 1107 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 1108 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 1109 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1 \ 110 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1111 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 1112 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 1113 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid \ 1114 through 1115 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2 or name CD1)) or (resid 1116 through 1117 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 1118 and (na \ me N or name CA or name C or name O or name CB or name CG or name OD1 or name OD \ 2)) or (resid 1119 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 1120 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1121 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 1122 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2)) or (resid 1123 and (name N or name CA \ or name C or name O or name CB or name OG )) or (resid 1124 and (name N or name \ CA or name C or name O )) or (resid 1125 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 1126 and (name N o \ r name CA or name C or name O or name CB or name SG )) or (resid 1127 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 1128 through 1129 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 1130 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1131 and (name \ N or name CA or name C or name O )) or (resid 1132 and (name N or name CA or na \ me C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1133 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 1134 through 1135 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name ND2)) or (resid 1136 and (name N or name CA or n \ ame C or name O or name CB or name OG1 or name CG2)) or (resid 1137 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 11 \ 38 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1139 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 1140 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD )) or (resid 1141 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD1 or name CD2)) or (resid 1142 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE \ 2)) or (resid 1143 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 1144 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name OE2)) or (resid 1145 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 1146 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name OD2)) or (resid 1147 and (name N or name CA or name C or na \ me O or name CB or name OG )))) selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 146 5.16 5 C 19096 2.51 5 N 5009 2.21 5 O 5681 1.98 5 H 16332 0.53 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.530 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.820 Extract box with map and model: 13.710 Check model and map are aligned: 0.650 Convert atoms to be neutral: 0.390 Process input model: 132.580 Find NCS groups from input model: 2.520 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Set scattering table: 0.010 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 156.310 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6151 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.182 30645 Z= 0.142 Angle : 0.404 5.210 41678 Z= 0.237 Chirality : 0.040 0.149 4655 Planarity : 0.002 0.038 5411 Dihedral : 7.110 79.637 11003 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 12.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.96 (0.11), residues: 3763 helix: -2.13 (0.12), residues: 988 sheet: -0.73 (0.15), residues: 729 loop : -1.00 (0.12), residues: 2046 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1005 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1005 time to evaluate : 4.241 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 1005 average time/residue: 0.7471 time to fit residues: 1164.8085 Evaluate side-chains 535 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 535 time to evaluate : 3.667 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 4.9216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 318 optimal weight: 0.5980 chunk 285 optimal weight: 9.9990 chunk 158 optimal weight: 9.9990 chunk 97 optimal weight: 0.7980 chunk 192 optimal weight: 5.9990 chunk 152 optimal weight: 8.9990 chunk 295 optimal weight: 4.9990 chunk 114 optimal weight: 3.9990 chunk 179 optimal weight: 6.9990 chunk 219 optimal weight: 0.0870 chunk 342 optimal weight: 3.9990 overall best weight: 1.8962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 134 GLN ** D 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 173 GLN D 207 HIS ** D 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 343 ASN D 394 ASN D 414 GLN D 474 GLN ** D 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 655 HIS ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 901 GLN D 913 GLN D 920 GLN D 955 ASN ** D 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1071 GLN ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1106 GLN C 24 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 159 ASN C 210 ASN C 221 GLN C 228 HIS C 241 HIS C 380 GLN ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 508 ASN C 524 GLN C 526 GLN ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 580 ASN A 907 ASN A 965 GLN A1074 ASN A1101 HIS B 762 GLN ** B 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 954 GLN B 957 GLN B1011 GLN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1074 ASN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6647 moved from start: 0.4114 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.090 30645 Z= 0.241 Angle : 0.558 7.230 41678 Z= 0.301 Chirality : 0.043 0.163 4655 Planarity : 0.004 0.065 5411 Dihedral : 3.556 31.647 4077 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 23.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.39 % Favored : 97.61 % Rotamer Outliers : 2.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.12), residues: 3763 helix: 0.10 (0.15), residues: 1055 sheet: -0.30 (0.16), residues: 731 loop : -0.67 (0.13), residues: 1977 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 613 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 526 time to evaluate : 4.305 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 87 outliers final: 59 residues processed: 592 average time/residue: 0.6875 time to fit residues: 653.5731 Evaluate side-chains 494 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 435 time to evaluate : 4.206 Switching outliers to nearest non-outliers outliers start: 59 outliers final: 0 residues processed: 59 average time/residue: 0.5087 time to fit residues: 60.0142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 190 optimal weight: 2.9990 chunk 106 optimal weight: 3.9990 chunk 284 optimal weight: 8.9990 chunk 233 optimal weight: 0.4980 chunk 94 optimal weight: 0.8980 chunk 342 optimal weight: 1.9990 chunk 370 optimal weight: 4.9990 chunk 305 optimal weight: 9.9990 chunk 340 optimal weight: 5.9990 chunk 116 optimal weight: 20.0000 chunk 275 optimal weight: 4.9990 overall best weight: 2.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 137 ASN ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 207 HIS ** D 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 501 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 957 GLN ** D 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 540 HIS ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 907 ASN A1074 ASN ** B 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6825 moved from start: 0.5370 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.083 30645 Z= 0.242 Angle : 0.540 7.334 41678 Z= 0.285 Chirality : 0.042 0.208 4655 Planarity : 0.004 0.044 5411 Dihedral : 3.790 22.279 4077 Min Nonbonded Distance : 1.795 Molprobity Statistics. All-atom Clashscore : 26.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer Outliers : 1.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.24 (0.13), residues: 3763 helix: 0.78 (0.16), residues: 1048 sheet: -0.19 (0.17), residues: 750 loop : -0.60 (0.13), residues: 1965 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 512 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 462 time to evaluate : 4.094 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 50 outliers final: 35 residues processed: 496 average time/residue: 0.6387 time to fit residues: 522.1282 Evaluate side-chains 431 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 396 time to evaluate : 4.514 Switching outliers to nearest non-outliers outliers start: 35 outliers final: 0 residues processed: 35 average time/residue: 0.4711 time to fit residues: 35.7534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 338 optimal weight: 3.9990 chunk 257 optimal weight: 2.9990 chunk 177 optimal weight: 8.9990 chunk 37 optimal weight: 8.9990 chunk 163 optimal weight: 5.9990 chunk 230 optimal weight: 3.9990 chunk 344 optimal weight: 4.9990 chunk 364 optimal weight: 2.9990 chunk 179 optimal weight: 5.9990 chunk 326 optimal weight: 6.9990 chunk 98 optimal weight: 3.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 137 ASN ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 501 ASN ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 913 GLN ** D 926 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 965 GLN ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 HIS ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 239 GLN ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 907 ASN A 920 GLN B 542 ASN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1142 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7059 moved from start: 0.6719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.109 30645 Z= 0.376 Angle : 0.678 10.487 41678 Z= 0.359 Chirality : 0.045 0.207 4655 Planarity : 0.005 0.103 5411 Dihedral : 4.508 21.808 4077 Min Nonbonded Distance : 1.771 Molprobity Statistics. All-atom Clashscore : 38.42 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.44 % Favored : 95.54 % Rotamer Outliers : 3.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.13), residues: 3763 helix: 0.45 (0.15), residues: 1073 sheet: -0.22 (0.17), residues: 747 loop : -0.95 (0.13), residues: 1943 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 499 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 397 time to evaluate : 4.139 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 102 outliers final: 76 residues processed: 470 average time/residue: 0.6573 time to fit residues: 507.2929 Evaluate side-chains 421 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 345 time to evaluate : 4.080 Switching outliers to nearest non-outliers outliers start: 76 outliers final: 0 residues processed: 76 average time/residue: 0.4775 time to fit residues: 71.6687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 303 optimal weight: 10.0000 chunk 206 optimal weight: 9.9990 chunk 5 optimal weight: 9.9990 chunk 271 optimal weight: 10.0000 chunk 150 optimal weight: 3.9990 chunk 310 optimal weight: 5.9990 chunk 251 optimal weight: 2.9990 chunk 0 optimal weight: 20.0000 chunk 186 optimal weight: 10.0000 chunk 327 optimal weight: 5.9990 chunk 91 optimal weight: 0.7980 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 414 GLN ** D 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 540 ASN D 777 ASN ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 926 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN C 493 HIS ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 99 ASN B 856 ASN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 914 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7140 moved from start: 0.7545 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.203 30645 Z= 0.380 Angle : 0.643 9.548 41678 Z= 0.346 Chirality : 0.044 0.229 4655 Planarity : 0.004 0.044 5411 Dihedral : 4.675 23.062 4077 Min Nonbonded Distance : 1.755 Molprobity Statistics. All-atom Clashscore : 39.39 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.47 % Favored : 94.50 % Rotamer Outliers : 1.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.94 (0.13), residues: 3763 helix: 0.30 (0.15), residues: 1071 sheet: -0.31 (0.18), residues: 746 loop : -1.27 (0.13), residues: 1946 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 443 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 378 time to evaluate : 4.581 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 65 outliers final: 42 residues processed: 424 average time/residue: 0.6710 time to fit residues: 468.2080 Evaluate side-chains 386 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 344 time to evaluate : 3.924 Switching outliers to nearest non-outliers outliers start: 42 outliers final: 0 residues processed: 42 average time/residue: 0.5318 time to fit residues: 45.5268 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 122 optimal weight: 10.0000 chunk 328 optimal weight: 0.2980 chunk 72 optimal weight: 0.8980 chunk 213 optimal weight: 8.9990 chunk 89 optimal weight: 0.0030 chunk 364 optimal weight: 2.9990 chunk 302 optimal weight: 5.9990 chunk 168 optimal weight: 6.9990 chunk 30 optimal weight: 0.3980 chunk 120 optimal weight: 20.0000 chunk 191 optimal weight: 0.9990 overall best weight: 0.5192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 414 GLN ** D 658 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 856 ASN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 926 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1011 GLN ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 175 GLN ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 173 GLN ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1023 ASN A1106 GLN B 856 ASN B 901 GLN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7054 moved from start: 0.7560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.055 30645 Z= 0.146 Angle : 0.491 8.936 41678 Z= 0.257 Chirality : 0.041 0.172 4655 Planarity : 0.003 0.039 5411 Dihedral : 4.132 21.130 4077 Min Nonbonded Distance : 1.843 Molprobity Statistics. All-atom Clashscore : 32.26 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.43 % Favored : 96.55 % Rotamer Outliers : 0.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.13), residues: 3763 helix: 0.97 (0.16), residues: 1069 sheet: -0.21 (0.17), residues: 752 loop : -1.00 (0.14), residues: 1942 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 403 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 378 time to evaluate : 4.141 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 25 outliers final: 7 residues processed: 394 average time/residue: 0.6577 time to fit residues: 424.8701 Evaluate side-chains 357 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 350 time to evaluate : 4.090 Switching outliers to nearest non-outliers outliers start: 7 outliers final: 0 residues processed: 7 average time/residue: 0.6207 time to fit residues: 12.5889 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 351 optimal weight: 3.9990 chunk 41 optimal weight: 20.0000 chunk 207 optimal weight: 20.0000 chunk 266 optimal weight: 3.9990 chunk 206 optimal weight: 8.9990 chunk 307 optimal weight: 9.9990 chunk 203 optimal weight: 10.0000 chunk 363 optimal weight: 2.9990 chunk 227 optimal weight: 0.8980 chunk 221 optimal weight: 2.9990 chunk 167 optimal weight: 6.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 926 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 173 GLN ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 644 GLN B 856 ASN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7158 moved from start: 0.7986 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.075 30645 Z= 0.304 Angle : 0.578 12.410 41678 Z= 0.307 Chirality : 0.042 0.189 4655 Planarity : 0.004 0.059 5411 Dihedral : 4.398 37.065 4077 Min Nonbonded Distance : 1.760 Molprobity Statistics. All-atom Clashscore : 39.22 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.82 % Favored : 94.10 % Rotamer Outliers : 1.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.65 (0.13), residues: 3763 helix: 0.75 (0.16), residues: 1070 sheet: -0.20 (0.18), residues: 746 loop : -1.20 (0.13), residues: 1947 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 397 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 350 time to evaluate : 4.006 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 47 outliers final: 28 residues processed: 378 average time/residue: 0.6799 time to fit residues: 424.3163 Evaluate side-chains 362 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 334 time to evaluate : 4.514 Switching outliers to nearest non-outliers outliers start: 28 outliers final: 0 residues processed: 28 average time/residue: 0.5160 time to fit residues: 32.0064 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 224 optimal weight: 0.9990 chunk 145 optimal weight: 3.9990 chunk 217 optimal weight: 8.9990 chunk 109 optimal weight: 6.9990 chunk 71 optimal weight: 2.9990 chunk 70 optimal weight: 0.7980 chunk 231 optimal weight: 1.9990 chunk 247 optimal weight: 3.9990 chunk 179 optimal weight: 0.7980 chunk 33 optimal weight: 5.9990 chunk 285 optimal weight: 8.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 69 HIS ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 658 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 926 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 762 GLN ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 856 ASN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7113 moved from start: 0.8095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.035 30645 Z= 0.176 Angle : 0.499 8.375 41678 Z= 0.261 Chirality : 0.041 0.174 4655 Planarity : 0.003 0.032 5411 Dihedral : 4.190 37.616 4077 Min Nonbonded Distance : 1.826 Molprobity Statistics. All-atom Clashscore : 35.05 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.20 % Favored : 95.75 % Rotamer Outliers : 0.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.43 (0.13), residues: 3763 helix: 1.03 (0.16), residues: 1074 sheet: -0.19 (0.18), residues: 752 loop : -1.07 (0.14), residues: 1937 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 379 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 362 time to evaluate : 4.270 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 17 outliers final: 6 residues processed: 376 average time/residue: 0.6681 time to fit residues: 413.0580 Evaluate side-chains 348 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 342 time to evaluate : 4.386 Switching outliers to nearest non-outliers outliers start: 6 outliers final: 0 residues processed: 6 average time/residue: 0.6039 time to fit residues: 11.5410 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 330 optimal weight: 3.9990 chunk 348 optimal weight: 7.9990 chunk 317 optimal weight: 20.0000 chunk 338 optimal weight: 3.9990 chunk 203 optimal weight: 0.7980 chunk 147 optimal weight: 10.0000 chunk 265 optimal weight: 0.8980 chunk 103 optimal weight: 0.0030 chunk 305 optimal weight: 6.9990 chunk 320 optimal weight: 5.9990 chunk 337 optimal weight: 1.9990 overall best weight: 1.5394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 658 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 926 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN ** C 535 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 856 ASN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7125 moved from start: 0.8244 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.056 30645 Z= 0.184 Angle : 0.500 8.376 41678 Z= 0.261 Chirality : 0.041 0.161 4655 Planarity : 0.003 0.033 5411 Dihedral : 4.089 29.201 4077 Min Nonbonded Distance : 1.810 Molprobity Statistics. All-atom Clashscore : 35.56 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.84 % Favored : 95.11 % Rotamer Outliers : 0.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.37 (0.13), residues: 3763 helix: 1.14 (0.16), residues: 1070 sheet: -0.18 (0.18), residues: 757 loop : -1.06 (0.14), residues: 1936 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 360 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 345 time to evaluate : 4.161 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 15 outliers final: 9 residues processed: 352 average time/residue: 0.6543 time to fit residues: 378.6873 Evaluate side-chains 353 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 344 time to evaluate : 4.088 Switching outliers to nearest non-outliers revert: symmetry clash outliers start: 9 outliers final: 1 residues processed: 9 average time/residue: 0.5035 time to fit residues: 13.4844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 222 optimal weight: 0.6980 chunk 358 optimal weight: 4.9990 chunk 218 optimal weight: 2.9990 chunk 169 optimal weight: 0.9980 chunk 248 optimal weight: 0.0770 chunk 375 optimal weight: 4.9990 chunk 345 optimal weight: 2.9990 chunk 299 optimal weight: 2.9990 chunk 31 optimal weight: 0.6980 chunk 231 optimal weight: 1.9990 chunk 183 optimal weight: 1.9990 overall best weight: 0.8940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 658 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 926 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 535 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 856 ASN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7090 moved from start: 0.8267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.043 30645 Z= 0.142 Angle : 0.482 9.573 41678 Z= 0.248 Chirality : 0.041 0.227 4655 Planarity : 0.003 0.031 5411 Dihedral : 3.915 30.790 4077 Min Nonbonded Distance : 1.840 Molprobity Statistics. All-atom Clashscore : 33.21 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.04 % Favored : 95.91 % Rotamer Outliers : 0.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.14), residues: 3763 helix: 1.29 (0.16), residues: 1078 sheet: -0.13 (0.18), residues: 759 loop : -0.93 (0.14), residues: 1926 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 367 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 360 time to evaluate : 4.382 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 7 outliers final: 0 residues processed: 365 average time/residue: 0.6639 time to fit residues: 398.8954 Evaluate side-chains 344 residues out of total 3329 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 344 time to evaluate : 4.024 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 5.2338 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 237 optimal weight: 1.9990 chunk 318 optimal weight: 7.9990 chunk 91 optimal weight: 0.8980 chunk 275 optimal weight: 1.9990 chunk 44 optimal weight: 5.9990 chunk 83 optimal weight: 3.9990 chunk 299 optimal weight: 2.9990 chunk 125 optimal weight: 8.9990 chunk 307 optimal weight: 9.9990 chunk 37 optimal weight: 10.0000 chunk 55 optimal weight: 0.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 926 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 98 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 505 HIS ** C 535 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 572 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 856 ASN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4170 r_free = 0.4170 target = 0.140011 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3576 r_free = 0.3576 target = 0.108502 restraints weight = 245058.120| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.111037 restraints weight = 110781.614| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3642 r_free = 0.3642 target = 0.111499 restraints weight = 55933.087| |-----------------------------------------------------------------------------| r_work (final): 0.3607 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7288 moved from start: 0.8468 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.032 30645 Z= 0.201 Angle : 0.509 7.330 41678 Z= 0.265 Chirality : 0.041 0.153 4655 Planarity : 0.003 0.076 5411 Dihedral : 3.990 29.634 4077 Min Nonbonded Distance : 1.808 Molprobity Statistics. All-atom Clashscore : 36.93 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.24 % Favored : 94.71 % Rotamer Outliers : 0.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.14), residues: 3763 helix: 1.37 (0.16), residues: 1056 sheet: -0.20 (0.18), residues: 760 loop : -0.98 (0.14), residues: 1947 =============================================================================== Job complete usr+sys time: 10080.69 seconds wall clock time: 179 minutes 35.78 seconds (10775.78 seconds total)