Starting phenix.real_space_refine on Mon Mar 25 02:45:10 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vx9_32172/03_2024/7vx9_32172.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vx9_32172/03_2024/7vx9_32172.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vx9_32172/03_2024/7vx9_32172.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vx9_32172/03_2024/7vx9_32172.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vx9_32172/03_2024/7vx9_32172.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vx9_32172/03_2024/7vx9_32172.pdb" } resolution = 4.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } 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= 0.003 sd= 0.120 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 Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 144 5.16 5 C 19042 2.51 5 N 4995 2.21 5 O 5667 1.98 5 H 16250 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" 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" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 46098 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 16436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1062, 16436 Classifications: {'peptide': 1062} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 52, 'TRANS': 1009} Chain breaks: 5 Chain: "B" Number of atoms: 16436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1062, 16436 Classifications: {'peptide': 1062} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 52, 'TRANS': 1009} Chain breaks: 5 Chain: "D" Number of atoms: 8355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8355 Classifications: {'peptide': 1068} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Chain: "C" Number of atoms: 4871 Number of conformers: 1 Conformer: "" Number of residues, atoms: 597, 4871 Classifications: {'peptide': 597} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 569} Time building chain proxies: 20.37, per 1000 atoms: 0.44 Number of scatterers: 46098 At special positions: 0 Unit cell: (160.671, 148.648, 239.367, 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 144 16.00 O 5667 8.00 N 4995 7.00 C 19042 6.00 H 16250 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, symmetry=0 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=2.04 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=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 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 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: 27.77 Conformation dependent library (CDL) restraints added in 5.4 seconds 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7106 Finding SS restraints... Secondary structure from input PDB file: 89 helices and 51 sheets defined 30.6% alpha, 21.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.20 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 removed outlier: 3.596A pdb=" N THR A 299 " --> pdb=" O PRO A 295 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS A 300 " --> pdb=" O LEU A 296 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 371 Processing helix chain 'A' and resid 385 through 390 removed outlier: 4.459A pdb=" N ASP A 389 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 403 through 410 removed outlier: 4.008A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN A 409 " --> pdb=" O GLU A 406 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE A 410 " --> pdb=" O VAL A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 421 Processing helix chain 'A' and resid 438 through 443 removed outlier: 3.732A pdb=" N SER A 443 " --> pdb=" O ASN A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 743 removed outlier: 3.757A pdb=" N ILE A 742 " --> pdb=" O CYS A 738 " (cutoff:3.500A) Processing helix chain 'A' and resid 746 through 755 removed outlier: 3.642A pdb=" N GLN A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.548A pdb=" N LEU A 767 " --> pdb=" O LEU A 763 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA A 783 " --> pdb=" O GLN A 779 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 825 removed outlier: 3.818A pdb=" N LEU A 821 " --> pdb=" O PHE A 817 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 891 removed outlier: 3.911A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.786A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 941 removed outlier: 3.538A pdb=" N TYR A 917 " --> pdb=" O GLN A 913 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N LYS A 921 " --> pdb=" O TYR A 917 " (cutoff:3.500A) removed outlier: 5.655A 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: 4.042A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 982 removed outlier: 3.684A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1032 removed outlier: 3.921A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1147 removed outlier: 3.818A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 removed outlier: 3.701A pdb=" N THR B 299 " --> pdb=" O PRO B 295 " (cutoff:3.500A) Processing helix chain 'B' and resid 365 through 371 removed outlier: 4.138A pdb=" N TYR B 369 " --> pdb=" O TYR B 365 " (cutoff:3.500A) Processing helix chain 'B' and resid 384 through 388 removed outlier: 3.848A pdb=" N LEU B 387 " --> pdb=" O PRO B 384 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 384 through 388' Processing helix chain 'B' and resid 403 through 407 Processing helix chain 'B' and resid 438 through 443 removed outlier: 3.699A pdb=" N SER B 443 " --> pdb=" O ASN B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 removed outlier: 3.669A pdb=" N ILE B 742 " --> pdb=" O CYS B 738 " (cutoff:3.500A) Processing helix chain 'B' and resid 746 through 755 removed outlier: 3.954A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 782 removed outlier: 3.507A pdb=" N LEU B 767 " --> pdb=" O LEU B 763 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.786A pdb=" N LEU B 821 " --> pdb=" O PHE B 817 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 891 removed outlier: 4.136A pdb=" N ALA B 890 " --> pdb=" O TRP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 909 removed outlier: 3.716A pdb=" N ILE B 909 " --> pdb=" O ARG B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 913 through 941 removed outlier: 3.574A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N LYS B 921 " --> pdb=" O TYR B 917 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N LEU B 922 " --> pdb=" O GLU B 918 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.936A 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 982 removed outlier: 3.670A pdb=" N ILE B 980 " --> pdb=" O VAL B 976 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1032 removed outlier: 3.520A pdb=" N GLU B 990 " --> pdb=" O PRO B 986 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1147 removed outlier: 4.029A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing helix chain 'D' and resid 294 through 304 removed outlier: 3.627A pdb=" N THR D 299 " --> pdb=" O PRO D 295 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LYS D 300 " --> pdb=" O LEU D 296 " (cutoff:3.500A) Processing helix chain 'D' and resid 337 through 344 removed outlier: 3.677A pdb=" N VAL D 341 " --> pdb=" O PRO D 337 " (cutoff:3.500A) removed outlier: 3.859A 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: 3.687A pdb=" N CYS D 743 " --> pdb=" O THR D 739 " (cutoff:3.500A) Processing helix chain 'D' and resid 746 through 755 removed outlier: 3.505A pdb=" N LEU D 752 " --> pdb=" O GLU D 748 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU D 753 " --> pdb=" O CYS D 749 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU D 754 " --> pdb=" O SER D 750 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N GLN D 755 " --> pdb=" O ASN D 751 " (cutoff:3.500A) Processing helix chain 'D' and resid 757 through 780 removed outlier: 4.524A pdb=" N THR D 761 " --> pdb=" O GLY D 757 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG D 765 " --> pdb=" O THR D 761 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE D 770 " --> pdb=" O ALA D 766 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASP D 775 " --> pdb=" O ALA D 771 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N THR D 778 " --> pdb=" O GLN D 774 " (cutoff:3.500A) Processing helix chain 'D' and resid 816 through 826 removed outlier: 3.994A pdb=" N LEU D 821 " --> pdb=" O PHE D 817 " (cutoff:3.500A) Processing helix chain 'D' and resid 849 through 856 removed outlier: 3.714A pdb=" N GLN D 853 " --> pdb=" O LEU D 849 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASN D 856 " --> pdb=" O ALA D 852 " (cutoff:3.500A) Processing helix chain 'D' and resid 866 through 885 removed outlier: 3.559A pdb=" N GLN D 872 " --> pdb=" O GLU D 868 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N THR D 874 " --> pdb=" O ILE D 870 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE D 882 " --> pdb=" O LEU D 878 " (cutoff:3.500A) Processing helix chain 'D' and resid 897 through 909 removed outlier: 3.784A pdb=" N MET D 902 " --> pdb=" O PHE D 898 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N ALA D 903 " --> pdb=" O ALA D 899 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N TYR D 904 " --> pdb=" O MET D 900 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASN D 907 " --> pdb=" O ALA D 903 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ILE D 909 " --> pdb=" O ARG D 905 " (cutoff:3.500A) Processing helix chain 'D' and resid 913 through 941 removed outlier: 3.726A pdb=" N TYR D 917 " --> pdb=" O GLN D 913 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU D 918 " --> pdb=" O ASN D 914 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N LYS D 921 " --> pdb=" O TYR D 917 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N LEU D 922 " --> pdb=" O GLU D 918 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ASN D 925 " --> pdb=" O LYS D 921 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE D 934 " --> pdb=" O ALA D 930 " (cutoff:3.500A) Processing helix chain 'D' and resid 945 through 965 removed outlier: 3.970A 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: 3.511A pdb=" N ILE D 980 " --> pdb=" O VAL D 976 " (cutoff:3.500A) Processing helix chain 'D' and resid 985 through 1032 removed outlier: 3.537A pdb=" N VAL D 991 " --> pdb=" O PRO D 987 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG D 995 " --> pdb=" O VAL D 991 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU D1024 " --> pdb=" O ALA D1020 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N SER D1030 " --> pdb=" O ALA D1026 " (cutoff:3.500A) Processing helix chain 'D' and resid 1142 through 1147 removed outlier: 3.658A pdb=" N ASP D1146 " --> pdb=" O PRO D1143 " (cutoff:3.500A) Processing helix chain 'C' and resid 20 through 53 removed outlier: 3.554A pdb=" N GLN C 24 " --> pdb=" O THR C 20 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N HIS C 34 " --> pdb=" O ASP C 30 " (cutoff:3.500A) Processing helix chain 'C' and resid 55 through 81 removed outlier: 3.559A pdb=" N GLN C 60 " --> pdb=" O GLU C 56 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASN C 63 " --> pdb=" O VAL C 59 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS C 74 " --> pdb=" O SER C 70 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N THR C 78 " --> pdb=" O LYS C 74 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LEU C 79 " --> pdb=" O GLU C 75 " (cutoff:3.500A) Processing helix chain 'C' and resid 84 through 88 removed outlier: 3.944A pdb=" N GLU C 87 " --> pdb=" O PRO C 84 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 101 removed outlier: 3.815A pdb=" N ALA C 99 " --> pdb=" O LEU C 95 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU C 100 " --> pdb=" O GLN C 96 " (cutoff:3.500A) Processing helix chain 'C' and resid 103 through 108 removed outlier: 3.968A pdb=" N VAL C 107 " --> pdb=" O GLY C 104 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 130 removed outlier: 3.967A pdb=" N ASN C 117 " --> pdb=" O SER C 113 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N THR C 118 " --> pdb=" O LYS C 114 " (cutoff:3.500A) Processing helix chain 'C' and resid 146 through 155 removed outlier: 3.622A pdb=" N ALA C 153 " --> pdb=" O ASN C 149 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASN C 154 " --> pdb=" O GLU C 150 " (cutoff:3.500A) Processing helix chain 'C' and resid 157 through 172 removed outlier: 3.702A pdb=" N ALA C 164 " --> pdb=" O GLU C 160 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ARG C 169 " --> pdb=" O TRP C 165 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N SER C 170 " --> pdb=" O GLU C 166 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU C 171 " --> pdb=" O SER C 167 " (cutoff:3.500A) Processing helix chain 'C' and resid 172 through 194 Proline residue: C 178 - end of helix removed outlier: 3.578A pdb=" N MET C 190 " --> pdb=" O LEU C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 205 removed outlier: 3.520A pdb=" N TYR C 202 " --> pdb=" O ASP C 198 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N TRP C 203 " --> pdb=" O TYR C 199 " (cutoff:3.500A) removed outlier: 3.738A 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: 4.070A pdb=" N GLU C 224 " --> pdb=" O GLY C 220 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU C 231 " --> pdb=" O GLU C 227 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N GLU C 232 " --> pdb=" O HIS C 228 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ILE C 233 " --> pdb=" O THR C 229 " (cutoff:3.500A) Proline residue: C 235 - end of helix removed outlier: 3.566A pdb=" N HIS C 239 " --> pdb=" O PRO C 235 " (cutoff:3.500A) Processing helix chain 'C' and resid 275 through 280 removed outlier: 4.141A 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: 3.711A pdb=" N PHE C 308 " --> pdb=" O ALA C 304 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LYS C 309 " --> pdb=" O GLN C 305 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N PHE C 314 " --> pdb=" O GLU C 310 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE C 315 " --> pdb=" O ALA C 311 " (cutoff:3.500A) removed outlier: 3.550A 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: 3.582A pdb=" N PHE C 369 " --> pdb=" O THR C 365 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N HIS C 373 " --> pdb=" O PHE C 369 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE C 379 " --> pdb=" O GLU C 375 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ALA C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 4.137A 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: 4.157A pdb=" N GLY C 405 " --> pdb=" O HIS C 401 " (cutoff:3.500A) removed outlier: 3.945A 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: 3.698A pdb=" N ASN C 437 " --> pdb=" O GLU C 433 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N PHE C 438 " --> pdb=" O THR C 434 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS C 441 " --> pdb=" O ASN C 437 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N THR C 445 " --> pdb=" O LYS C 441 " (cutoff:3.500A) Processing helix chain 'C' and resid 448 through 465 removed outlier: 3.944A 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: 3.940A 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: 3.896A 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: 3.822A pdb=" N THR C 519 " --> pdb=" O TYR C 515 " (cutoff:3.500A) removed outlier: 3.875A 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: 3.654A pdb=" N GLN C 552 " --> pdb=" O THR C 548 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS C 553 " --> pdb=" O GLU C 549 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN C 556 " --> pdb=" O GLN C 552 " (cutoff:3.500A) removed outlier: 4.284A 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: 3.766A pdb=" N ASP C 597 " --> pdb=" O THR C 593 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 removed outlier: 8.187A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LYS A 195 " --> pdb=" O LYS A 202 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 7.459A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 55 removed outlier: 3.574A pdb=" N THR A 51 " --> pdb=" O PHE A 275 " (cutoff:3.500A) removed outlier: 7.484A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 84 through 85 removed outlier: 6.013A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N ARG A 246 " --> pdb=" O LEU A 141 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N VAL A 143 " --> pdb=" O ARG A 246 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY A 142 " --> pdb=" O GLU A 156 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N GLU A 156 " --> pdb=" O GLY A 142 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.559A pdb=" N ARG A 237 " --> pdb=" O GLY A 107 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLY A 107 " --> pdb=" O ARG A 237 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N CYS A 131 " --> pdb=" O SER A 116 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LYS A 129 " --> pdb=" O LEU A 118 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N VAL A 126 " --> pdb=" O TYR A 170 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N TYR A 170 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N ILE A 128 " --> pdb=" O PHE A 168 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N PHE A 168 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N VAL A 130 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N CYS A 166 " --> pdb=" O VAL A 130 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N SER A 162 " --> pdb=" O GLN A 134 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 311 through 317 removed outlier: 3.661A pdb=" N THR A 599 " --> pdb=" O GLY A 311 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 325 through 328 removed outlier: 5.986A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.928A pdb=" N ASN A 354 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ILE A 402 " --> pdb=" O TYR A 508 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AA9, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB1, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.062A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.383A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN A 675 " --> pdb=" O SER A 691 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 702 through 704 removed outlier: 3.731A pdb=" N LYS B 790 " --> pdb=" O ASN A 703 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 711 through 715 removed outlier: 3.561A pdb=" N LYS A1073 " --> pdb=" O ILE A 714 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 718 through 728 removed outlier: 3.638A pdb=" N MET A1050 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 734 through 735 Processing sheet with id=AB6, first strand: chain 'A' and resid 788 through 790 removed outlier: 5.205A pdb=" N ILE A 788 " --> pdb=" O ASN D 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AB8, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AB9, first strand: chain 'B' and resid 28 through 31 removed outlier: 8.265A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N VAL B 267 " --> pdb=" O THR B 63 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS B 195 " --> pdb=" O LYS B 202 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL B 227 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 48 through 55 removed outlier: 3.558A pdb=" N ASP B 53 " --> pdb=" O ARG B 273 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N THR B 274 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N ASP B 290 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.660A pdb=" N LEU B 141 " --> pdb=" O LEU B 242 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 84 through 85 removed outlier: 4.382A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N CYS B 131 " --> pdb=" O SER B 116 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS B 129 " --> pdb=" O LEU B 118 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N VAL B 126 " --> pdb=" O TYR B 170 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N TYR B 170 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N ILE B 128 " --> pdb=" O PHE B 168 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N PHE B 168 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N VAL B 130 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N CYS B 166 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N SER B 162 " --> pdb=" O GLN B 134 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 311 through 317 removed outlier: 3.531A pdb=" N GLY B 311 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR B 599 " --> pdb=" O GLY B 311 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 325 through 328 removed outlier: 3.505A pdb=" N VAL B 539 " --> pdb=" O GLY B 550 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 354 through 358 removed outlier: 4.614A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N SER B 399 " --> pdb=" O ASN B 354 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ILE B 402 " --> pdb=" O TYR B 508 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AC8, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AC9, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.127A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.424A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 702 through 704 removed outlier: 3.930A pdb=" N LYS D 790 " --> pdb=" O ASN B 703 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 711 through 715 removed outlier: 3.594A pdb=" N ILE B 714 " --> pdb=" O LYS B1073 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS B1073 " --> pdb=" O ILE B 714 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 718 through 728 removed outlier: 3.582A pdb=" N MET B1050 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AD5, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AD6, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AD7, first strand: chain 'D' and resid 28 through 29 removed outlier: 3.888A pdb=" N VAL D 267 " --> pdb=" O THR D 63 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N PHE D 65 " --> pdb=" O TYR D 265 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N TYR D 265 " --> pdb=" O PHE D 65 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA D 264 " --> pdb=" O THR D 95 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS D 187 " --> pdb=" O ILE D 210 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU D 191 " --> pdb=" O LYS D 206 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N PHE D 201 " --> pdb=" O ASP D 228 " (cutoff:3.500A) removed outlier: 5.824A pdb=" N ASP D 228 " --> pdb=" O PHE D 201 " (cutoff:3.500A) removed outlier: 7.701A pdb=" N ILE D 203 " --> pdb=" O LEU D 226 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'D' and resid 48 through 55 removed outlier: 3.621A pdb=" N THR D 51 " --> pdb=" O PHE D 275 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE D 275 " --> pdb=" O THR D 51 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'D' and resid 83 through 84 removed outlier: 3.622A pdb=" N LEU D 84 " --> pdb=" O PHE D 238 " (cutoff:3.500A) removed outlier: 6.021A pdb=" N ALA D 243 " --> pdb=" O ILE D 101 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N ILE D 101 " --> pdb=" O ALA D 243 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N ARG D 102 " --> pdb=" O ASN D 121 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ASN D 121 " --> pdb=" O ARG D 102 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N CYS D 131 " --> pdb=" O SER D 116 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU D 118 " --> pdb=" O LYS D 129 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LYS D 129 " --> pdb=" O LEU D 118 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N VAL D 126 " --> pdb=" O TYR D 170 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N TYR D 170 " --> pdb=" O VAL D 126 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N ILE D 128 " --> pdb=" O PHE D 168 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N PHE D 168 " --> pdb=" O ILE D 128 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N VAL D 130 " --> pdb=" O CYS D 166 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N CYS D 166 " --> pdb=" O VAL D 130 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASN D 164 " --> pdb=" O GLU D 132 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 141 through 144 removed outlier: 3.564A pdb=" N LEU D 141 " --> pdb=" O LEU D 242 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG D 246 " --> pdb=" O VAL D 143 " (cutoff:3.500A) Processing sheet with id=AE2, 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: 7.552A pdb=" N THR D 599 " --> pdb=" O ILE D 312 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N GLN D 314 " --> pdb=" O VAL D 597 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N VAL D 597 " --> pdb=" O GLN D 314 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N SER D 316 " --> pdb=" O VAL D 595 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 324 through 328 removed outlier: 4.250A pdb=" N GLU D 324 " --> pdb=" O CYS D 538 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARG D 328 " --> pdb=" O ASN D 542 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL D 539 " --> pdb=" O GLY D 550 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 354 through 358 removed outlier: 3.629A pdb=" N ASN D 354 " --> pdb=" O SER D 399 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASN D 394 " --> pdb=" O GLU D 516 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 452 through 454 Processing sheet with id=AE6, first strand: chain 'D' and resid 473 through 474 Processing sheet with id=AE7, first strand: chain 'D' and resid 654 through 655 removed outlier: 6.011A pdb=" N GLU D 654 " --> pdb=" O ALA D 694 " (cutoff:3.500A) removed outlier: 8.191A pdb=" N THR D 696 " --> pdb=" O GLU D 654 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'D' and resid 711 through 715 removed outlier: 3.848A pdb=" N ILE D 714 " --> pdb=" O LYS D1073 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LYS D1073 " --> pdb=" O ILE D 714 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 718 through 728 removed outlier: 5.933A pdb=" N TYR D1067 " --> pdb=" O HIS D1048 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N HIS D1048 " --> pdb=" O TYR D1067 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D' and resid 735 through 736 Processing sheet with id=AF2, first strand: chain 'D' and resid 1120 through 1122 Processing sheet with id=AF3, first strand: chain 'D' and resid 1094 through 1097 Processing sheet with id=AF4, first strand: chain 'C' and resid 131 through 133 removed outlier: 3.667A pdb=" N LEU C 142 " --> pdb=" O VAL C 132 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 262 through 263 removed outlier: 6.449A pdb=" N LEU C 262 " --> pdb=" O VAL C 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF5 Processing sheet with id=AF6, first strand: chain 'C' and resid 347 through 352 removed outlier: 6.113A pdb=" N ALA C 348 " --> pdb=" O LEU C 359 " (cutoff:3.500A) removed outlier: 7.487A pdb=" N LEU C 359 " --> pdb=" O ALA C 348 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N ASP C 350 " --> pdb=" O ARG C 357 " (cutoff:3.500A) removed outlier: 7.753A pdb=" N ARG C 357 " --> pdb=" O ASP C 350 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY C 352 " --> pdb=" O ASP C 355 " (cutoff:3.500A) 1131 hydrogen bonds defined for protein. 3153 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: 19.61 Time building geometry restraints manager: 29.51 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 16246 1.03 - 1.23: 653 1.23 - 1.43: 12464 1.43 - 1.63: 17253 1.63 - 1.83: 195 Bond restraints: 46811 Sorted by residual: bond pdb=" C PRO B 25 " pdb=" N PRO B 26 " ideal model delta sigma weight residual 1.334 1.509 -0.175 2.34e-02 1.83e+03 5.59e+01 bond pdb=" C GLN B 271 " pdb=" N PRO B 272 " ideal model delta sigma weight residual 1.334 1.471 -0.137 2.34e-02 1.83e+03 3.42e+01 bond pdb=" C PRO A 25 " pdb=" N PRO A 26 " ideal model delta sigma weight residual 1.334 1.457 -0.123 2.34e-02 1.83e+03 2.75e+01 bond pdb=" C GLN A 271 " pdb=" N PRO A 272 " ideal model delta sigma weight residual 1.334 1.457 -0.123 2.34e-02 1.83e+03 2.75e+01 bond pdb=" C LEU B 229 " pdb=" N PRO B 230 " ideal model delta sigma weight residual 1.334 1.416 -0.082 2.34e-02 1.83e+03 1.24e+01 ... (remaining 46806 not shown) Histogram of bond angle deviations from ideal: 100.35 - 107.08: 951 107.08 - 113.82: 46458 113.82 - 120.55: 16540 120.55 - 127.29: 14066 127.29 - 134.02: 317 Bond angle restraints: 78332 Sorted by residual: angle pdb=" N VAL B 341 " pdb=" CA VAL B 341 " pdb=" C VAL B 341 " ideal model delta sigma weight residual 111.48 108.97 2.51 9.40e-01 1.13e+00 7.12e+00 angle pdb=" N LYS A 97 " pdb=" CA LYS A 97 " pdb=" C LYS A 97 " ideal model delta sigma weight residual 112.12 108.73 3.39 1.34e+00 5.57e-01 6.40e+00 angle pdb=" N ASN C 546 " pdb=" CA ASN C 546 " pdb=" CB ASN C 546 " ideal model delta sigma weight residual 113.65 110.42 3.23 1.47e+00 4.63e-01 4.82e+00 angle pdb=" CA ASP A 745 " pdb=" C ASP A 745 " pdb=" N SER A 746 " ideal model delta sigma weight residual 115.33 117.75 -2.42 1.34e+00 5.57e-01 3.25e+00 angle pdb=" CA PRO A 337 " pdb=" C PRO A 337 " pdb=" O PRO A 337 " ideal model delta sigma weight residual 123.16 120.64 2.52 1.49e+00 4.50e-01 2.86e+00 ... (remaining 78327 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.82: 22869 17.82 - 35.64: 472 35.64 - 53.46: 273 53.46 - 71.28: 324 71.28 - 89.11: 91 Dihedral angle restraints: 24029 sinusoidal: 11739 harmonic: 12290 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 -73.00 0.65 -73.65 1 2.00e+01 2.50e-03 1.72e+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 -160.56 -19.44 0 5.00e+00 4.00e-02 1.51e+01 dihedral pdb=" SG CYS B 738 " pdb=" CB CYS B 760 " pdb=" SG CYS B 760 " pdb=" CA CYS B 760 " ideal model delta sinusoidal sigma weight residual -73.00 -6.45 -66.55 1 2.00e+01 2.50e-03 1.44e+01 ... (remaining 24026 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.028: 2936 0.028 - 0.056: 1139 0.056 - 0.083: 200 0.083 - 0.111: 250 0.111 - 0.139: 114 Chirality restraints: 4639 Sorted by residual: chirality pdb=" CA ILE B 235 " pdb=" N ILE B 235 " pdb=" C ILE B 235 " pdb=" CB ILE B 235 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.84e-01 chirality pdb=" CA ILE A 119 " pdb=" N ILE A 119 " pdb=" C ILE A 119 " pdb=" CB ILE A 119 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.61e-01 chirality pdb=" CA ILE A 664 " pdb=" N ILE A 664 " pdb=" C ILE A 664 " pdb=" CB ILE A 664 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.60e-01 ... (remaining 4636 not shown) Planarity restraints: 7407 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLN A 239 " 0.067 2.00e-02 2.50e+03 7.44e-02 8.29e+01 pdb=" CD GLN A 239 " 0.000 2.00e-02 2.50e+03 pdb=" OE1 GLN A 239 " -0.068 2.00e-02 2.50e+03 pdb=" NE2 GLN A 239 " 0.002 2.00e-02 2.50e+03 pdb="HE21 GLN A 239 " -0.110 2.00e-02 2.50e+03 pdb="HE22 GLN A 239 " 0.109 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN B 239 " -0.060 2.00e-02 2.50e+03 6.56e-02 6.45e+01 pdb=" CD GLN B 239 " 0.000 2.00e-02 2.50e+03 pdb=" OE1 GLN B 239 " 0.060 2.00e-02 2.50e+03 pdb=" NE2 GLN B 239 " -0.001 2.00e-02 2.50e+03 pdb="HE21 GLN B 239 " 0.097 2.00e-02 2.50e+03 pdb="HE22 GLN B 239 " -0.096 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN B 498 " 0.029 2.00e-02 2.50e+03 3.17e-02 1.50e+01 pdb=" CD GLN B 498 " -0.001 2.00e-02 2.50e+03 pdb=" OE1 GLN B 498 " -0.029 2.00e-02 2.50e+03 pdb=" NE2 GLN B 498 " 0.000 2.00e-02 2.50e+03 pdb="HE21 GLN B 498 " -0.047 2.00e-02 2.50e+03 pdb="HE22 GLN B 498 " 0.047 2.00e-02 2.50e+03 ... (remaining 7404 not shown) Histogram of nonbonded interaction distances: 1.63 - 2.23: 2441 2.23 - 2.82: 74459 2.82 - 3.41: 96413 3.41 - 4.01: 138858 4.01 - 4.60: 207343 Nonbonded interactions: 519514 Sorted by model distance: nonbonded pdb=" O GLN A 563 " pdb="HH11 ARG A 577 " model vdw 1.632 1.850 nonbonded pdb=" HE ARG A1039 " pdb=" OE2 GLU B1031 " model vdw 1.635 1.850 nonbonded pdb=" O ASP B 389 " pdb=" HZ1 LYS B 528 " model vdw 1.636 1.850 nonbonded pdb=" O GLU A 654 " pdb=" H ALA A 694 " model vdw 1.644 1.850 nonbonded pdb=" O ALA B 27 " pdb=" H TRP B 64 " model vdw 1.655 1.850 ... (remaining 519509 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 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(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 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N or name CA or name C or name O or name CB or name CG1 or name CG2 \ or name CD1)) or (resid 204 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 name CE1 or name CE2 or name CZ or name \ OH )) or (resid 205 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 206 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 207 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 208 and (name N or name CA or name C or name O or name CB \ or name OG1 or name CG2)) or (resid 209 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 210 and (name N or name CA or n \ ame C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 211 a \ nd (name N or name CA or name C or name O or name CB or name CG or name OD1 or n \ ame ND2)) or (resid 212 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 213 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2)) or (resid 214 and (name N or na \ me 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 215 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name OD2)) or (resid 216 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 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 n \ ame CB or name OG1 or name CG2)) or (resid 237 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 238 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 name CE1 or name CE2 or name CZ )) or (resi \ d 239 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 240 and (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 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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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)) 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 CE1 or name CE2 or name CZ )) or (resid 343 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 \ 344 and (name N or name CA or name C or name O or name CB )) or (resid 345 and \ (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or ( \ resid 346 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 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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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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 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 name O or name CB or name CG1 or nam \ e CG2 or name CD1)) or (resid 403 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 404 and (name N or name CA or name C or name O )) or (resid 405 and (nam \ e N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2 \ )) or (resid 406 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 OE2)) or (resid 407 and (name N or name CA or n \ ame C or name O or name CB or name CG1 or name CG2)) or (resid 408 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 409 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 410 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 o \ r name CD1)) or (resid 411 and (name N or name CA or name C or name O or name CB \ )) or (resid 412 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 413 and (name N or name CA or name C or name O )) or \ (resid 414 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 NE2)) or (resid 415 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 416 and (name N or name \ CA or name C or name O )) or (resid 417 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 418 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or nam \ e CD1)) or (resid 419 and (name N or name CA or name C or name O or name CB )) o \ r (resid 420 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 421 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 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 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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 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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 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 CB or name OG )) or (resid 709 through 71 \ 0 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name ND2)) or (resid 711 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 712 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 713 and (name N or name CA or \ name C or name O or name CB )) or (resid 714 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 715 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD )) or (resid \ 716 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2)) or (resid 717 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 718 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 719 and (name N or name CA or name C or name O or name CB o \ r name OG1 or name CG2)) or (resid 720 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 721 and (name N or \ name CA or name C or name O or name CB or name OG )) or (resid 722 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 723 \ through 724 and (name N or name CA or name C or name O or name CB or name OG1 o \ r name CG2)) or (resid 725 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 726 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 727 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 (resid 728 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 729 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2)) or (resid 730 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 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 CA or name C or name O )) or (resid 745 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 746 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 747 and (name N or name CA or name C or name O or name CB or name \ OG1 or name CG2)) or (resid 748 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name OE1 or name OE2)) or (resid 749 and (name N \ or name CA or name C or name O or name CB or name SG )) or (resid 750 and (name \ 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)) or (resid 809 and (name N or name \ CA or name C or name O or name CB or name CG or name CD )) or (resid 810 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 811 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 812 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD )) or (resid 813 and (name N or name CA or name C or \ name O or 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 854 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 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 name CE2 or name CZ )) or \ (resid 856 and (name N or name CA or name C or name O or name CB or name CG or n \ ame 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 name 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 nam \ e 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 or name CD1 or name CD2)) \ or (resid 862 through 863 and (name N or name CA or name 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 nam \ e 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 name 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 na \ me 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 nam \ e O or name CB )) or (resid 872 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name OE1 or name NE2)) or (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 CG2)) or (resid 875 and (n \ ame 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 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 (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 name OG1 or name CG2)) or (r \ esid 882 and (name N or name CA or name C or name O or name CB or name CG1 or na \ me 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 (name 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 nam \ e C or name O )) or (resid 886 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 NE1 or name CE2 or name CE3 or n \ ame CZ2 or name CZ3 or name CH2)) or (resid 887 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 888 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 (resid 889 and (name N or name CA or name C or n \ ame 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 throug \ h 893 and (name N or name CA or name C or name O or name CB )) or (resid 894 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 (resid 895 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 NE2)) or (resid 896 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 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 899 an \ d (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 or name SD or name CE )) o \ r (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 (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 903 and (na \ me N or name CA or name C or name O or name CB )) or (resid 904 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 name OH )) or (resid 905 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD or name NE or name CZ or nam \ e NH1 or name NH2)) or (resid 906 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 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 nam \ e CG1 or name CG2 or name CD1)) or (resid 910 and (name N or name CA or name C o \ r name O )) or (resid 911 and (name N or name CA or name 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 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 914 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 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 (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 917 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 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 name CD or name OE1 or nam \ e OE2)) or (resid 919 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 920 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 9 \ 21 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name CE or name NZ )) or (resid 922 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 923 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 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 or 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 o \ r name CG or name CD or name OE1 or name NE2)) or (resid 927 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 928 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 929 and (name N o \ r 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 CG2 or name CD1)) or (resi \ d 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 name CD or name CE or name \ NZ )) or (resid 934 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2 or name CD1)) or (resid 935 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 9 \ 36 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 937 and (name N or name CA or name C or name O or name C \ B 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 o \ r 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 9 \ 42 and (name N or name CA or name C or name O or name CB )) or (resid 943 and (n \ ame 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 o \ r 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 (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 948 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 949 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (re \ sid 950 and (name N or name CA or 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(resid 961 and (name N or name CA or n \ ame C or name O or name CB or name OG1 or name CG2)) or (resid 962 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 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 name C or name O or name CB \ or name CG or name CD or name CE or name NZ )) or (resid 965 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 966 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 967 through 968 and (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 o \ r 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 (resid 971 and (name N or nam \ e CA or name C or name O )) or (resid 972 and (name N or name CA or name C or na \ me O or name CB )) or (resid 973 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 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 (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (res \ id 977 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 978 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name ND2)) or (resid 979 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 98 \ 0 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 name C or name O or name C \ B or name CG or name CD1 or name CD2)) or (resid 982 and (name N or name CA or n \ ame 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 name 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 n \ ame CB or name CG or name CD1 or name CD2)) or (resid 985 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 9 \ 86 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 name C or name O or name C \ B or name CG or name CD or name OE1 or name OE2)) or (resid 989 and (name N or n \ ame 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 name OE1 or name OE2)) or \ (resid 991 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2)) or (resid 992 and (name N or name CA or name C or name O 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C or name O or name CB or name CG or name CD or name 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 name CA or name C or name O \ or name CB or name CG1 or name CG2 or name CD1)) or (resid 1014 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 1015 through 1016 and (name N or name CA \ or name C or name O or name CB )) or (resid 1017 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 \ 1018 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 1019 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or \ (resid 1020 and (name N or name CA or name C or name O or name CB )) or (resid 1 \ 021 and (name N or name CA or name C or name O or name CB or name OG )) or (resi \ d 1022 and (name N or name CA or name C or name O or name CB )) or (resid 1023 a \ nd (name N or name CA or name C or name O or name CB or name CG or name OD1 or n \ ame ND2)) or (resid 1024 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 1025 through 1026 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 1027 and (name N or name CA o \ r 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 name 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 na \ me 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 name 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 o \ r name C or name O )) or (resid 1036 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 1037 and (n \ ame 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 name 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 n \ ame CB or name CG or name CD or name NE or name CZ or name 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 name C or name O or name CB \ or name CG or name OD1 or name OD2)) or (resid 1042 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 (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 name 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 o \ r 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 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 name NE2)) or (resid 1049 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 (resid 1050 and (name N or name CA or name C or name O or name CB o \ r 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 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 (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 (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 \ 1055 and (name N or name CA or name C or name O or name CB or name OG )) or (re \ sid 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 (resid 1059 and (name N or \ name CA or name C or name O )) or (resid 1060 through 1061 and (name N or name C \ A or name C or name O or name CB or name CG1 or name CG2)) or (resid 1062 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 name CE1 or name CE2 or name CZ )) or (resid 1063 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 106 \ 4 and (name N or name CA or name C or name O or name CB or name CG or name ND1 o \ r name CD2 or name CE1 or name NE2)) or (resid 1065 and (name N or name CA or na \ me C or name O or name CB or name CG1 or name CG2)) or (resid 1066 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 106 \ 7 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 name CE1 or name CE2 or name CZ or name OH )) or (resid 1068 and ( \ name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (r \ esid 1069 and (name N or name CA or name C or name O or name CB or name CG or na \ me 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 name O or name CB or name CG \ or name CD or name OE1 or name NE2)) or (resid 1072 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 1073 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name CE or name NZ )) or (resid 1074 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 1075 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 1076 through 1077 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 107 \ 8 and (name N or name CA or name C or name O or name CB )) or (resid 1079 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD )) or (res \ id 1080 and (name N or name CA or name C or name O or name CB )) or (resid 1081 \ 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 1082 and (name N or name CA or name 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 name NE2)) or (resid 1084 \ 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 1085 and (name N or name CA or name C or name O )) or (resi \ d 1086 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 1087 and (name N or name CA or name C or n \ ame 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 CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1090 and (name N o \ r 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 name O )) or (resid 1094 an \ d (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 CZ )) or (resid 1096 and ( \ name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (r \ esid 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 name 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 nam \ e 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 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 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 C \ G2)) or (resid 1105 and (name N or name CA or name C or name O or name CB or nam \ e 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 (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name NE o \ r name CZ or name NH1 or name NH2)) or (resid 1108 and (name N or name CA or nam \ e 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 name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ )) or (resid 1110 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 name OH )) or (resid 1111 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (re \ sid 1112 and (name N or name CA or name C or name O or name CB or name CG or nam \ e 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 (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2 or name C \ D1)) or (resid 1116 through 1117 and (name N or name CA or name C or name O or n \ ame CB or name OG1 or name CG2)) or (resid 1118 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 1119 and (n \ ame N or name CA or name C or name O or name CB or name CG or name OD1 or name N \ D2)) or (resid 1120 and (name N or name CA or name C or name O or name CB or nam \ e 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 name O or name CB or name C \ G1 or name CG2)) or (resid 1123 and (name N or name CA or name C or name O or na \ me 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 name O or name CB or name CG \ or name OD1 or name ND2)) or (resid 1126 and (name N or name CA or name C or na \ me 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 1 \ 129 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) 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 o \ r name O )) or (resid 1132 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 1133 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2)) or (resid 1134 through 113 \ 5 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name ND2)) or (resid 1136 and (name N or name CA or name C or name O or name C \ B or name OG1 or name CG2)) or (resid 1137 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2)) or (resid 1138 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 name OH )) or (resid 1139 and (name N or name CA or nam \ e 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 name CG or name CD )) or ( \ resid 1141 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD1 or name CD2)) or (resid 1142 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 1143 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD )) or (res \ id 1144 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 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 name O or name CB or name O \ G or name OXT)))) 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 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 name CD2 or name CE1 or name CE2 or name CZ )) or (resid 195 and (name N or na \ me CA or name C or name O or 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and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2)) or (resid 214 and (name N or na \ me 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 215 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name OD2)) or (resid 216 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 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 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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 n \ ame CB or name OG1 or name CG2)) or (resid 237 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 238 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 name CE1 or name CE2 or name CZ )) or (resi \ d 239 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 240 and (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 name \ ND2)) or (resid 281 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD or 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name O )) or (resid 312 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or na \ me CD1)) or (resid 313 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 314 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 315 and (name N or 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 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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 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 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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 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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 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 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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 CA or name C or name O )) or (resid 745 and (name \ N or name CA or name C or name O or name CB or name CG 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)) 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 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CB or name CG1 \ or name CG2 or name CD1)) or (resid 871 and (name N or name CA or name C or nam \ e O or name CB )) or (resid 872 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name OE1 or name NE2)) or (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 CG2)) or (resid 875 and (n \ ame 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 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 (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 name OG1 or name CG2)) or (r \ esid 882 and (name N or name CA or name C or name O or name CB or name CG1 or na \ me 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 (name 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 nam \ e C or name O )) or (resid 886 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 NE1 or name CE2 or name CE3 or n \ ame CZ2 or name CZ3 or name CH2)) or (resid 887 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 888 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 (resid 889 and (name N or name CA or name C or n \ ame 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 throug \ h 893 and (name N or name CA or name C or name O or name CB )) or (resid 894 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 (resid 895 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 NE2)) or (resid 896 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 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 899 an \ d (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 or name SD or name CE )) o \ r (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 (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 903 and (na \ me N or name CA or name C or name O or name CB )) or (resid 904 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 name OH )) or (resid 905 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD or name NE or name CZ or nam \ e NH1 or name NH2)) or (resid 906 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 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 nam \ e CG1 or name CG2 or name CD1)) or (resid 910 and (name N or name CA or name C o \ r name O )) or (resid 911 and (name N or name CA or name 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 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 914 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 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 (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 917 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 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 name CD or name OE1 or nam \ e OE2)) or (resid 919 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 920 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 9 \ 21 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name CE or name NZ )) or (resid 922 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 923 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 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 or 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 o \ r name CG or name CD or name OE1 or name NE2)) or (resid 927 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 928 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 929 and (name N o \ r 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 CG2 or name CD1)) or (resi \ d 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 name CD or name CE or name \ NZ )) or (resid 934 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2 or name CD1)) or (resid 935 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 9 \ 36 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 937 and (name N or name CA or name C or name O or name C \ B 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 o \ r 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 9 \ 42 and (name N or name CA or name C or name O or name CB )) or (resid 943 and (n \ ame 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 o \ r 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 (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 948 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 949 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (re \ sid 950 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 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 C \ A 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 o \ r 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 9 \ 59 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 960 and (name N or name CA or name C or name O or name C \ B or name CG or name OD1 or name ND2)) or (resid 961 and (name N or name CA or n \ ame C or name O or name CB or name OG1 or name CG2)) or (resid 962 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 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 name C or name O or name CB \ or name CG or name CD or name CE or name NZ )) or (resid 965 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 966 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 967 through 968 and (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 o \ r 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 (resid 971 and (name N or nam \ e CA or name C or name O )) or (resid 972 and (name N or name CA or name C or na \ me O or name CB )) or (resid 973 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 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 (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (res \ id 977 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 978 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name ND2)) or (resid 979 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 98 \ 0 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 name C or name O or name C \ B or name CG or name CD1 or name CD2)) or (resid 982 and (name N or name CA or n \ ame 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 name 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 n \ ame CB or name CG or name CD1 or name CD2)) or (resid 985 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 9 \ 86 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 name C or name O or name C \ B or name CG or name CD or name OE1 or name OE2)) or (resid 989 and (name N or n \ ame 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 name OE1 or name OE2)) or \ (resid 991 and (name N or name CA or name C or name O or 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 o \ r name CG or name CD or name OE1 or name NE2)) or (resid 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 (res \ id 994 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 995 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name NE or name CZ or name 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 na \ me 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 (resid 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 o \ r name C or name O or name CB or name CG or name CD or name NE or name CZ or nam \ e 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 CD or name OE1 or name NE2 \ )) or (resid 1003 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 1004 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 1005 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 1 \ 006 and (name N or name CA or name C or name O or name CB or name OG1 or name CG \ 2)) 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 name 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 name 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 name CA or name C or name O \ or name CB or name CG1 or name CG2 or name CD1)) or (resid 1014 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 1015 through 1016 and (name N or name CA \ or name C or name O or name CB )) or (resid 1017 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 \ 1018 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 1019 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or \ (resid 1020 and (name N or name CA or name C or name O or name CB )) or (resid 1 \ 021 and (name N or name CA or name C or name O or name CB or name OG )) or (resi \ d 1022 and (name N or name CA or name C or name O or name CB )) or (resid 1023 a \ nd (name N or name CA or name C or name O or name CB or name CG or name OD1 or n \ ame ND2)) or (resid 1024 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 1025 through 1026 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 1027 and (name N or name CA o \ r 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 name 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 na \ me 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 name 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 o \ r name C or name O )) or (resid 1036 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 1037 and (n \ ame 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 name 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 n \ ame CB or name CG or name CD or name NE or name CZ or name 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 name C or name O or name CB \ or name CG or name OD1 or name OD2)) or (resid 1042 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 (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 name 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 o \ r 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 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 name NE2)) or (resid 1049 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 (resid 1050 and (name N or name CA or name C or name O or name CB o \ r 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 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 (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 (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 \ 1055 and (name N or name CA or name C or name O or name CB or name OG )) or (re \ sid 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 (resid 1059 and (name N or \ name CA or name C or name O )) or (resid 1060 through 1061 and (name N or name C \ A or name C or name O or name CB or name CG1 or name CG2)) or (resid 1062 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 name CE1 or name CE2 or name CZ )) or (resid 1063 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 106 \ 4 and (name N or name CA or name C or name O or name CB or name CG or name ND1 o \ r name CD2 or name CE1 or name NE2)) or (resid 1065 and (name N or name CA or na \ me C or name O or name CB or name CG1 or name CG2)) or (resid 1066 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 106 \ 7 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 name CE1 or name CE2 or name CZ or name OH )) or (resid 1068 and ( \ name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (r \ esid 1069 and (name N or name CA or name C or name O or name CB or name CG or na \ me 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 name O or name CB or name CG \ or name CD or name OE1 or name NE2)) or (resid 1072 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 1073 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name CE or name NZ )) or (resid 1074 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 1075 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 1076 through 1077 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 107 \ 8 and (name N or name CA or name C or name O or name CB )) or (resid 1079 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD )) or (res \ id 1080 and (name N or name CA or name C or name O or name CB )) or (resid 1081 \ 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 1082 and (name N or name CA or name 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 name NE2)) or (resid 1084 \ 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 1085 and (name N or name CA or name C or name O )) or (resi \ d 1086 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 1087 and (name N or name CA or name C or n \ ame 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 CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1090 and (name N o \ r 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 name O )) or (resid 1094 an \ d (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 CZ )) or (resid 1096 and ( \ name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (r \ esid 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 name 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 nam \ e 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 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 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 C \ G2)) or (resid 1105 and (name N or name CA or name C or name O or name CB or nam \ e 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 (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name NE o \ r name CZ or name NH1 or name NH2)) or (resid 1108 and (name N or name CA or nam \ e 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 name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ )) or (resid 1110 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 name OH )) or (resid 1111 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (re \ sid 1112 and (name N or name CA or name C or name O or name CB or name CG or nam \ e 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 (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2 or name C \ D1)) or (resid 1116 through 1117 and (name N or name CA or name C or name O or n \ ame CB or name OG1 or name CG2)) or (resid 1118 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 1119 and (n \ ame N or name CA or name C or name O or name CB or name CG or name OD1 or name N \ D2)) or (resid 1120 and (name N or name CA or name C or name O or name CB or nam \ e 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 name O or name CB or name C \ G1 or name CG2)) or (resid 1123 and (name N or name CA or name C or name O or na \ me 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 name O or name CB or name CG \ or name OD1 or name ND2)) or (resid 1126 and (name N or name CA or name C or na \ me 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 1 \ 129 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) 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 o \ r name O )) or (resid 1132 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 1133 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2)) or (resid 1134 through 113 \ 5 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name ND2)) or (resid 1136 and (name N or name CA or name C or name O or name C \ B or name OG1 or name CG2)) or (resid 1137 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2)) or (resid 1138 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 name OH )) or (resid 1139 and (name N or name CA or nam \ e 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 name CG or name CD )) or ( \ resid 1141 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD1 or name CD2)) or (resid 1142 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 1143 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD )) or (res \ id 1144 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 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 name O or name CB or name O \ G or name OXT)))) selection = (chain 'D' and (resid 14 through 827 or resid 854 through 1147)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators 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: 2.860 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: 0.880 Extract box with map and model: 11.770 Check model and map are aligned: 0.800 Set scattering table: 0.450 Process input model: 126.680 Find NCS groups from input model: 2.640 Set up NCS constraints: 0.150 Set refine NCS operators: 0.000 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:2.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 148.960 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6100 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 0.175 30561 Z= 0.146 Angle : 0.372 5.147 41566 Z= 0.208 Chirality : 0.040 0.139 4639 Planarity : 0.002 0.037 5399 Dihedral : 7.201 79.618 10975 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 12.52 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.11 % Favored : 95.84 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % 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: -2.09 (0.11), residues: 3751 helix: -2.20 (0.13), residues: 967 sheet: -0.80 (0.15), residues: 733 loop : -1.12 (0.12), residues: 2051 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP D 436 HIS 0.002 0.000 HIS C 535 PHE 0.014 0.001 PHE A 32 TYR 0.008 0.001 TYR A 453 ARG 0.004 0.000 ARG D1039 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1015 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1015 time to evaluate : 3.799 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 315 THR cc_start: 0.6985 (m) cc_final: 0.6569 (m) REVERT: A 705 VAL cc_start: 0.8745 (t) cc_final: 0.8349 (m) REVERT: A 724 THR cc_start: 0.9284 (m) cc_final: 0.8912 (p) REVERT: B 51 THR cc_start: 0.8515 (t) cc_final: 0.7875 (t) REVERT: B 512 VAL cc_start: 0.7087 (t) cc_final: 0.6780 (p) REVERT: B 774 GLN cc_start: 0.8371 (mm-40) cc_final: 0.8118 (mm-40) REVERT: B 1040 VAL cc_start: 0.8414 (t) cc_final: 0.8175 (t) REVERT: D 266 TYR cc_start: 0.5099 (m-10) cc_final: 0.4406 (m-10) REVERT: D 716 THR cc_start: 0.8756 (p) cc_final: 0.8541 (t) REVERT: D 763 LEU cc_start: 0.8770 (mt) cc_final: 0.8461 (mt) REVERT: D 1102 TRP cc_start: 0.7344 (m100) cc_final: 0.7075 (m100) REVERT: C 88 ILE cc_start: 0.4003 (mt) cc_final: 0.3571 (mm) REVERT: C 376 MET cc_start: 0.2167 (mtp) cc_final: 0.1952 (tpt) REVERT: C 474 MET cc_start: 0.5103 (mmp) cc_final: 0.4795 (tpp) outliers start: 0 outliers final: 0 residues processed: 1015 average time/residue: 0.7756 time to fit residues: 1217.6568 Evaluate side-chains 574 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 574 time to evaluate : 4.000 ------------------------------------------------------------------------------- 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: 3.9990 chunk 285 optimal weight: 5.9990 chunk 158 optimal weight: 10.0000 chunk 97 optimal weight: 3.9990 chunk 192 optimal weight: 2.9990 chunk 152 optimal weight: 7.9990 chunk 295 optimal weight: 6.9990 chunk 114 optimal weight: 7.9990 chunk 179 optimal weight: 1.9990 chunk 219 optimal weight: 10.0000 chunk 342 optimal weight: 0.9980 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 519 HIS A 544 ASN A 580 GLN A 907 ASN A 920 GLN A 965 GLN B 99 ASN B 188 ASN ** B 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 901 GLN B 907 ASN ** B 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 955 ASN ** B 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1108 ASN ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 69 HIS ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 245 HIS D 394 ASN ** D 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 474 GLN D 498 GLN D 655 HIS D 675 GLN D 779 GLN ** D 853 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 925 ASN D 954 GLN D 965 GLN D1101 HIS ** D1119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 221 GLN C 241 HIS C 330 ASN C 345 HIS C 380 GLN ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 417 HIS ** C 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 526 GLN ** C 598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6680 moved from start: 0.4432 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.120 30561 Z= 0.295 Angle : 0.632 8.066 41566 Z= 0.341 Chirality : 0.044 0.253 4639 Planarity : 0.004 0.052 5399 Dihedral : 3.897 22.862 4069 Min Nonbonded Distance : 1.907 Molprobity Statistics. All-atom Clashscore : 25.91 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.03 % Favored : 97.92 % Rotamer: Outliers : 3.50 % Allowed : 9.89 % Favored : 86.61 % 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: -0.74 (0.12), residues: 3751 helix: -0.05 (0.15), residues: 1006 sheet: -0.32 (0.16), residues: 717 loop : -0.71 (0.12), residues: 2028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 886 HIS 0.014 0.002 HIS A 49 PHE 0.025 0.002 PHE D 643 TYR 0.021 0.002 TYR C 510 ARG 0.007 0.001 ARG B 273 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 693 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 577 time to evaluate : 4.031 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: A 189 LEU cc_start: 0.6610 (tp) cc_final: 0.6075 (tp) REVERT: A 699 LEU cc_start: 0.8243 (mp) cc_final: 0.8034 (mp) REVERT: A 756 TYR cc_start: 0.8135 (m-80) cc_final: 0.7814 (m-80) REVERT: A 864 LEU cc_start: 0.8848 (tp) cc_final: 0.8513 (tp) REVERT: A 977 LEU cc_start: 0.8381 (mt) cc_final: 0.7970 (mt) REVERT: B 42 VAL cc_start: 0.7907 (t) cc_final: 0.7304 (t) REVERT: B 708 SER cc_start: 0.7890 (t) cc_final: 0.6981 (m) REVERT: B 761 THR cc_start: 0.8424 (p) cc_final: 0.8031 (t) REVERT: D 177 MET cc_start: -0.0976 (mtp) cc_final: -0.1272 (mtp) REVERT: D 1102 TRP cc_start: 0.8050 (m100) cc_final: 0.7754 (m100) REVERT: D 1135 ASN cc_start: 0.7697 (t0) cc_final: 0.7495 (t0) REVERT: C 90 ASN cc_start: 0.4236 (m-40) cc_final: 0.3984 (m110) REVERT: C 510 TYR cc_start: 0.7397 (m-10) cc_final: 0.7150 (m-10) outliers start: 116 outliers final: 82 residues processed: 654 average time/residue: 0.7512 time to fit residues: 780.4315 Evaluate side-chains 536 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 454 time to evaluate : 4.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 239 GLN Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 940 SER Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1021 SER Chi-restraints excluded: chain A residue 1055 SER Chi-restraints excluded: chain A residue 1076 THR Chi-restraints excluded: chain B residue 302 THR Chi-restraints excluded: chain B residue 306 PHE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 556 ASN Chi-restraints excluded: chain B residue 591 SER Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 775 ASP Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 867 ASP Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 985 ASP Chi-restraints excluded: chain B residue 1146 ASP Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 80 ASP Chi-restraints excluded: chain D residue 115 GLN Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 271 GLN Chi-restraints excluded: chain D residue 276 LEU Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain D residue 345 THR Chi-restraints excluded: chain D residue 365 TYR Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 407 VAL Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 510 VAL Chi-restraints excluded: chain D residue 517 LEU Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 562 PHE Chi-restraints excluded: chain D residue 571 ASP Chi-restraints excluded: chain D residue 576 VAL Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 654 GLU Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 692 ILE Chi-restraints excluded: chain D residue 693 ILE Chi-restraints excluded: chain D residue 710 ASN Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 770 ILE Chi-restraints excluded: chain D residue 775 ASP Chi-restraints excluded: chain D residue 851 CYS Chi-restraints excluded: chain D residue 894 LEU Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 952 VAL Chi-restraints excluded: chain D residue 961 THR Chi-restraints excluded: chain D residue 980 ILE Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1031 GLU Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain D residue 1096 VAL Chi-restraints excluded: chain D residue 1116 THR Chi-restraints excluded: chain C residue 106 SER Chi-restraints excluded: chain C residue 124 SER Chi-restraints excluded: chain C residue 276 THR Chi-restraints excluded: chain C residue 367 ASP Chi-restraints excluded: chain C residue 585 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 190 optimal weight: 5.9990 chunk 106 optimal weight: 9.9990 chunk 284 optimal weight: 0.4980 chunk 233 optimal weight: 9.9990 chunk 94 optimal weight: 3.9990 chunk 342 optimal weight: 6.9990 chunk 370 optimal weight: 30.0000 chunk 305 optimal weight: 4.9990 chunk 340 optimal weight: 5.9990 chunk 116 optimal weight: 8.9990 chunk 275 optimal weight: 7.9990 overall best weight: 4.2988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 188 ASN ** A 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1135 ASN ** B 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 501 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 607 GLN B 913 GLN ** B 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 965 GLN ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1108 ASN ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 414 GLN ** D 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 777 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 920 GLN D 925 ASN ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 96 GLN ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 472 GLN ** C 598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7003 moved from start: 0.6326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.107 30561 Z= 0.404 Angle : 0.730 15.128 41566 Z= 0.394 Chirality : 0.045 0.342 4639 Planarity : 0.005 0.054 5399 Dihedral : 4.792 54.056 4069 Min Nonbonded Distance : 1.765 Molprobity Statistics. All-atom Clashscore : 39.01 Ramachandran Plot: Outliers : 0.11 % Allowed : 4.53 % Favored : 95.36 % Rotamer: Outliers : 4.92 % Allowed : 11.49 % Favored : 83.59 % 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: -0.89 (0.12), residues: 3751 helix: 0.13 (0.15), residues: 1015 sheet: -0.33 (0.17), residues: 729 loop : -1.03 (0.12), residues: 2007 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP D 886 HIS 0.011 0.002 HIS D 49 PHE 0.041 0.003 PHE B 970 TYR 0.035 0.002 TYR D 266 ARG 0.007 0.001 ARG D 102 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 633 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 470 time to evaluate : 3.960 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: A 55 PHE cc_start: 0.7961 (m-80) cc_final: 0.7746 (m-80) REVERT: A 58 PHE cc_start: 0.7700 (m-10) cc_final: 0.7431 (m-80) REVERT: A 92 PHE cc_start: 0.8456 (t80) cc_final: 0.8201 (t80) REVERT: A 265 TYR cc_start: 0.6283 (p90) cc_final: 0.5943 (p90) REVERT: A 753 LEU cc_start: 0.8816 (tp) cc_final: 0.8558 (tp) REVERT: A 756 TYR cc_start: 0.8334 (m-80) cc_final: 0.7829 (m-80) REVERT: A 775 ASP cc_start: 0.7665 (m-30) cc_final: 0.7350 (t0) REVERT: A 864 LEU cc_start: 0.8810 (tp) cc_final: 0.8373 (tt) REVERT: B 99 ASN cc_start: 0.5555 (m110) cc_final: 0.5315 (m-40) REVERT: B 664 ILE cc_start: 0.8535 (tt) cc_final: 0.8201 (tp) REVERT: B 955 ASN cc_start: 0.8807 (m-40) cc_final: 0.8592 (m-40) REVERT: D 56 LEU cc_start: 0.8462 (tp) cc_final: 0.8233 (tt) REVERT: D 505 TYR cc_start: 0.8006 (m-80) cc_final: 0.7610 (t80) REVERT: D 775 ASP cc_start: 0.6969 (OUTLIER) cc_final: 0.6715 (t0) REVERT: D 805 ILE cc_start: 0.9040 (mp) cc_final: 0.8743 (mt) REVERT: D 823 PHE cc_start: 0.7424 (OUTLIER) cc_final: 0.6878 (t80) REVERT: D 902 MET cc_start: 0.8554 (mmm) cc_final: 0.8297 (tpp) REVERT: D 994 ASP cc_start: 0.8495 (OUTLIER) cc_final: 0.8089 (t70) REVERT: D 1010 GLN cc_start: 0.8303 (OUTLIER) cc_final: 0.8034 (tm-30) REVERT: C 474 MET cc_start: 0.5842 (mmm) cc_final: 0.5642 (mmm) outliers start: 163 outliers final: 115 residues processed: 586 average time/residue: 0.7091 time to fit residues: 652.0976 Evaluate side-chains 504 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 385 time to evaluate : 4.141 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 96 GLU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 221 SER Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 299 THR Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 711 SER Chi-restraints excluded: chain A residue 721 SER Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 760 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 805 ILE Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain A residue 1055 SER Chi-restraints excluded: chain A residue 1076 THR Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 106 PHE Chi-restraints excluded: chain B residue 195 LYS Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 306 PHE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 591 SER Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 721 SER Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 775 ASP Chi-restraints excluded: chain B residue 823 PHE Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 985 ASP Chi-restraints excluded: chain B residue 1037 SER Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1066 THR Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain B residue 1146 ASP Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 80 ASP Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 115 GLN Chi-restraints excluded: chain D residue 130 VAL Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain D residue 210 ILE Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 309 GLU Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 323 THR Chi-restraints excluded: chain D residue 342 PHE Chi-restraints excluded: chain D residue 345 THR Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 407 VAL Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 510 VAL Chi-restraints excluded: chain D residue 513 LEU Chi-restraints excluded: chain D residue 562 PHE Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 571 ASP Chi-restraints excluded: chain D residue 576 VAL Chi-restraints excluded: chain D residue 587 ILE Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 654 GLU Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 692 ILE Chi-restraints excluded: chain D residue 693 ILE Chi-restraints excluded: chain D residue 708 SER Chi-restraints excluded: chain D residue 710 ASN Chi-restraints excluded: chain D residue 723 THR Chi-restraints excluded: chain D residue 734 THR Chi-restraints excluded: chain D residue 736 VAL Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 758 SER Chi-restraints excluded: chain D residue 765 ARG Chi-restraints excluded: chain D residue 775 ASP Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 856 ASN Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 952 VAL Chi-restraints excluded: chain D residue 961 THR Chi-restraints excluded: chain D residue 964 LYS Chi-restraints excluded: chain D residue 968 SER Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1010 GLN Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1061 VAL Chi-restraints excluded: chain D residue 1063 LEU Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain D residue 1092 GLU Chi-restraints excluded: chain D residue 1096 VAL Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 239 HIS Chi-restraints excluded: chain C residue 276 THR Chi-restraints excluded: chain C residue 367 ASP Chi-restraints excluded: chain C residue 585 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 338 optimal weight: 9.9990 chunk 257 optimal weight: 4.9990 chunk 177 optimal weight: 3.9990 chunk 37 optimal weight: 10.0000 chunk 163 optimal weight: 0.9990 chunk 230 optimal weight: 0.9990 chunk 344 optimal weight: 10.0000 chunk 364 optimal weight: 2.9990 chunk 179 optimal weight: 3.9990 chunk 326 optimal weight: 10.0000 chunk 98 optimal weight: 2.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 920 GLN ** A 925 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 498 GLN ** B 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 245 HIS ** D 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 777 ASN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 965 GLN ** D1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7009 moved from start: 0.6973 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 30561 Z= 0.230 Angle : 0.551 12.205 41566 Z= 0.293 Chirality : 0.042 0.207 4639 Planarity : 0.004 0.051 5399 Dihedral : 4.338 36.942 4069 Min Nonbonded Distance : 1.826 Molprobity Statistics. All-atom Clashscore : 34.01 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.20 % Favored : 96.72 % Rotamer: Outliers : 4.10 % Allowed : 13.75 % Favored : 82.15 % 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 (0.13), residues: 3751 helix: 0.58 (0.16), residues: 1017 sheet: -0.32 (0.17), residues: 741 loop : -0.95 (0.13), residues: 1993 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP D 886 HIS 0.007 0.001 HIS A 49 PHE 0.018 0.002 PHE B 543 TYR 0.021 0.001 TYR D 396 ARG 0.005 0.000 ARG D 102 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 559 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 423 time to evaluate : 3.819 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: A 740 MET cc_start: 0.7233 (mmm) cc_final: 0.6947 (mmm) REVERT: A 773 GLU cc_start: 0.7995 (tt0) cc_final: 0.7588 (tm-30) REVERT: A 775 ASP cc_start: 0.7473 (m-30) cc_final: 0.6923 (t0) REVERT: A 864 LEU cc_start: 0.8786 (tp) cc_final: 0.8292 (tt) REVERT: B 979 ASP cc_start: 0.8148 (m-30) cc_final: 0.7406 (t70) REVERT: B 984 LEU cc_start: 0.7157 (OUTLIER) cc_final: 0.6809 (mm) REVERT: D 196 ASN cc_start: 0.6454 (t0) cc_final: 0.4756 (m110) REVERT: D 386 LYS cc_start: 0.8408 (mmmt) cc_final: 0.8147 (ptmt) REVERT: D 505 TYR cc_start: 0.8200 (m-80) cc_final: 0.7664 (t80) REVERT: D 708 SER cc_start: 0.8613 (OUTLIER) cc_final: 0.8341 (p) REVERT: D 805 ILE cc_start: 0.9046 (mp) cc_final: 0.8715 (mt) REVERT: D 902 MET cc_start: 0.8503 (mmm) cc_final: 0.8295 (mmt) REVERT: D 994 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8123 (t70) REVERT: D 1010 GLN cc_start: 0.8280 (OUTLIER) cc_final: 0.7615 (tm-30) REVERT: D 1018 ILE cc_start: 0.9137 (OUTLIER) cc_final: 0.8920 (tp) REVERT: C 190 MET cc_start: 0.2188 (ppp) cc_final: 0.1985 (ppp) outliers start: 136 outliers final: 102 residues processed: 512 average time/residue: 0.7230 time to fit residues: 592.1090 Evaluate side-chains 493 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 386 time to evaluate : 4.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 96 GLU Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 210 ILE Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 396 TYR Chi-restraints excluded: chain A residue 565 PHE Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 721 SER Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 760 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain A residue 1055 SER Chi-restraints excluded: chain A residue 1076 THR Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 104 TRP Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 270 LEU Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 302 THR Chi-restraints excluded: chain B residue 306 PHE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 591 SER Chi-restraints excluded: chain B residue 721 SER Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 775 ASP Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1037 SER Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 80 ASP Chi-restraints excluded: chain D residue 91 TYR Chi-restraints excluded: chain D residue 115 GLN Chi-restraints excluded: chain D residue 119 ILE Chi-restraints excluded: chain D residue 130 VAL Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 210 ILE Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 276 LEU Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 342 PHE Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 517 LEU Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 562 PHE Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 571 ASP Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 576 VAL Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 617 CYS Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 654 GLU Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 702 GLU Chi-restraints excluded: chain D residue 708 SER Chi-restraints excluded: chain D residue 710 ASN Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 758 SER Chi-restraints excluded: chain D residue 775 ASP Chi-restraints excluded: chain D residue 788 ILE Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 912 THR Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 952 VAL Chi-restraints excluded: chain D residue 980 ILE Chi-restraints excluded: chain D residue 988 GLU Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1010 GLN Chi-restraints excluded: chain D residue 1018 ILE Chi-restraints excluded: chain D residue 1031 GLU Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain D residue 1096 VAL Chi-restraints excluded: chain D residue 1116 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 276 THR Chi-restraints excluded: chain C residue 341 LYS Chi-restraints excluded: chain C residue 367 ASP Chi-restraints excluded: chain C residue 548 THR Chi-restraints excluded: chain C residue 585 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 303 optimal weight: 0.9980 chunk 206 optimal weight: 4.9990 chunk 5 optimal weight: 7.9990 chunk 271 optimal weight: 0.0070 chunk 150 optimal weight: 8.9990 chunk 310 optimal weight: 1.9990 chunk 251 optimal weight: 10.0000 chunk 0 optimal weight: 8.9990 chunk 186 optimal weight: 4.9990 chunk 327 optimal weight: 6.9990 chunk 91 optimal weight: 3.9990 overall best weight: 2.4004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 925 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1002 GLN ** A1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 115 GLN ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1108 ASN ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 414 GLN ** D 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 599 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7070 moved from start: 0.7520 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 30561 Z= 0.237 Angle : 0.542 11.065 41566 Z= 0.286 Chirality : 0.041 0.316 4639 Planarity : 0.004 0.064 5399 Dihedral : 4.269 33.263 4069 Min Nonbonded Distance : 1.815 Molprobity Statistics. All-atom Clashscore : 35.51 Ramachandran Plot: Outliers : 0.11 % Allowed : 4.61 % Favored : 95.28 % Rotamer: Outliers : 4.58 % Allowed : 13.60 % Favored : 81.82 % 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: -0.56 (0.13), residues: 3751 helix: 0.80 (0.16), residues: 1026 sheet: -0.36 (0.17), residues: 737 loop : -0.98 (0.13), residues: 1988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP D 886 HIS 0.008 0.001 HIS A 49 PHE 0.016 0.002 PHE C 314 TYR 0.019 0.001 TYR D 505 ARG 0.005 0.000 ARG D 102 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 554 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 402 time to evaluate : 3.885 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: A 773 GLU cc_start: 0.7944 (tt0) cc_final: 0.7689 (tm-30) REVERT: A 775 ASP cc_start: 0.7446 (m-30) cc_final: 0.7223 (t0) REVERT: B 979 ASP cc_start: 0.8255 (m-30) cc_final: 0.7369 (t0) REVERT: B 1021 SER cc_start: 0.9549 (OUTLIER) cc_final: 0.9048 (t) REVERT: D 386 LYS cc_start: 0.8414 (mmmt) cc_final: 0.8204 (ptmt) REVERT: D 708 SER cc_start: 0.8668 (OUTLIER) cc_final: 0.8421 (p) REVERT: D 805 ILE cc_start: 0.8963 (mp) cc_final: 0.8633 (mt) REVERT: D 902 MET cc_start: 0.8525 (mmm) cc_final: 0.8230 (tpp) REVERT: D 994 ASP cc_start: 0.8398 (OUTLIER) cc_final: 0.8159 (t70) REVERT: D 1010 GLN cc_start: 0.8186 (OUTLIER) cc_final: 0.7225 (tm-30) REVERT: D 1014 ARG cc_start: 0.7756 (tpp-160) cc_final: 0.7333 (tpp-160) REVERT: D 1019 ARG cc_start: 0.8354 (OUTLIER) cc_final: 0.7860 (ttm-80) REVERT: C 190 MET cc_start: 0.2502 (ppp) cc_final: 0.2210 (ppp) outliers start: 152 outliers final: 115 residues processed: 507 average time/residue: 0.7042 time to fit residues: 578.8497 Evaluate side-chains 501 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 381 time to evaluate : 3.683 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 96 GLU Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 210 ILE Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 396 TYR Chi-restraints excluded: chain A residue 565 PHE Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 711 SER Chi-restraints excluded: chain A residue 721 SER Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 749 CYS Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 760 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain A residue 1055 SER Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 302 THR Chi-restraints excluded: chain B residue 306 PHE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 422 ASN Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 591 SER Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 704 SER Chi-restraints excluded: chain B residue 721 SER Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 775 ASP Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 817 PHE Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 1008 VAL Chi-restraints excluded: chain B residue 1021 SER Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain B residue 1146 ASP Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 80 ASP Chi-restraints excluded: chain D residue 91 TYR Chi-restraints excluded: chain D residue 115 GLN Chi-restraints excluded: chain D residue 130 VAL Chi-restraints excluded: chain D residue 210 ILE Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 276 LEU Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 323 THR Chi-restraints excluded: chain D residue 342 PHE Chi-restraints excluded: chain D residue 345 THR Chi-restraints excluded: chain D residue 391 CYS Chi-restraints excluded: chain D residue 407 VAL Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 517 LEU Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 562 PHE Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 571 ASP Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 615 VAL Chi-restraints excluded: chain D residue 617 CYS Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 654 GLU Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 708 SER Chi-restraints excluded: chain D residue 723 THR Chi-restraints excluded: chain D residue 736 VAL Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 745 ASP Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 758 SER Chi-restraints excluded: chain D residue 775 ASP Chi-restraints excluded: chain D residue 788 ILE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 873 TYR Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 952 VAL Chi-restraints excluded: chain D residue 961 THR Chi-restraints excluded: chain D residue 968 SER Chi-restraints excluded: chain D residue 988 GLU Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1010 GLN Chi-restraints excluded: chain D residue 1019 ARG Chi-restraints excluded: chain D residue 1031 GLU Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain D residue 1096 VAL Chi-restraints excluded: chain D residue 1101 HIS Chi-restraints excluded: chain D residue 1104 VAL Chi-restraints excluded: chain D residue 1116 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 276 THR Chi-restraints excluded: chain C residue 585 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 122 optimal weight: 0.9990 chunk 328 optimal weight: 0.9990 chunk 72 optimal weight: 4.9990 chunk 213 optimal weight: 8.9990 chunk 89 optimal weight: 1.9990 chunk 364 optimal weight: 9.9990 chunk 302 optimal weight: 0.0570 chunk 168 optimal weight: 3.9990 chunk 30 optimal weight: 0.5980 chunk 120 optimal weight: 9.9990 chunk 191 optimal weight: 5.9990 overall best weight: 0.9304 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 920 GLN ** A 925 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1002 GLN ** A1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN ** B 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 239 GLN ** D 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 401 HIS ** C 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 599 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7022 moved from start: 0.7638 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 30561 Z= 0.143 Angle : 0.475 7.774 41566 Z= 0.248 Chirality : 0.041 0.189 4639 Planarity : 0.003 0.049 5399 Dihedral : 3.970 30.926 4069 Min Nonbonded Distance : 1.871 Molprobity Statistics. All-atom Clashscore : 31.64 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.15 % Favored : 96.72 % Rotamer: Outliers : 3.38 % Allowed : 14.99 % Favored : 81.63 % 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: -0.27 (0.13), residues: 3751 helix: 1.17 (0.16), residues: 1029 sheet: -0.22 (0.17), residues: 732 loop : -0.86 (0.13), residues: 1990 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP D 886 HIS 0.006 0.001 HIS A 49 PHE 0.019 0.001 PHE A 970 TYR 0.013 0.001 TYR D 505 ARG 0.005 0.000 ARG B1091 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 513 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 401 time to evaluate : 3.904 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: A 773 GLU cc_start: 0.7830 (tt0) cc_final: 0.7626 (tm-30) REVERT: A 775 ASP cc_start: 0.7425 (m-30) cc_final: 0.7202 (t0) REVERT: B 312 ILE cc_start: 0.8833 (tt) cc_final: 0.8594 (pt) REVERT: B 708 SER cc_start: 0.8293 (t) cc_final: 0.7628 (m) REVERT: B 979 ASP cc_start: 0.8162 (m-30) cc_final: 0.7418 (t70) REVERT: D 55 PHE cc_start: 0.6379 (m-10) cc_final: 0.6028 (m-10) REVERT: D 196 ASN cc_start: 0.6611 (t0) cc_final: 0.4999 (m110) REVERT: D 386 LYS cc_start: 0.8433 (mmmt) cc_final: 0.8183 (ptmt) REVERT: D 774 GLN cc_start: 0.8775 (mm-40) cc_final: 0.8549 (mm-40) REVERT: D 780 GLU cc_start: 0.7220 (pt0) cc_final: 0.6858 (pt0) REVERT: D 805 ILE cc_start: 0.8941 (mp) cc_final: 0.8619 (mt) REVERT: D 1010 GLN cc_start: 0.8064 (OUTLIER) cc_final: 0.7241 (tm-30) REVERT: D 1014 ARG cc_start: 0.7735 (tpp-160) cc_final: 0.7347 (tpp-160) REVERT: D 1019 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.7937 (ttm-80) REVERT: C 82 MET cc_start: 0.6519 (mpp) cc_final: 0.6286 (mpp) REVERT: C 190 MET cc_start: 0.2321 (ppp) cc_final: 0.2093 (ppp) REVERT: C 504 PHE cc_start: 0.7861 (t80) cc_final: 0.7530 (t80) outliers start: 112 outliers final: 94 residues processed: 475 average time/residue: 0.6812 time to fit residues: 519.5524 Evaluate side-chains 475 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 379 time to evaluate : 4.044 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 GLU Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 210 ILE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 396 TYR Chi-restraints excluded: chain A residue 565 PHE Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 721 SER Chi-restraints excluded: chain A residue 749 CYS Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 760 CYS Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain A residue 1055 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 302 THR Chi-restraints excluded: chain B residue 306 PHE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 422 ASN Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 591 SER Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 775 ASP Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 817 PHE Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 1008 VAL Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain B residue 1146 ASP Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 80 ASP Chi-restraints excluded: chain D residue 115 GLN Chi-restraints excluded: chain D residue 119 ILE Chi-restraints excluded: chain D residue 210 ILE Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 276 LEU Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 342 PHE Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 391 CYS Chi-restraints excluded: chain D residue 517 LEU Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 562 PHE Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 576 VAL Chi-restraints excluded: chain D residue 617 CYS Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 654 GLU Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 692 ILE Chi-restraints excluded: chain D residue 710 ASN Chi-restraints excluded: chain D residue 723 THR Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 758 SER Chi-restraints excluded: chain D residue 765 ARG Chi-restraints excluded: chain D residue 788 ILE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 873 TYR Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 1010 GLN Chi-restraints excluded: chain D residue 1019 ARG Chi-restraints excluded: chain D residue 1031 GLU Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1101 HIS Chi-restraints excluded: chain D residue 1116 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 202 TYR Chi-restraints excluded: chain C residue 276 THR Chi-restraints excluded: chain C residue 341 LYS Chi-restraints excluded: chain C residue 585 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 351 optimal weight: 10.0000 chunk 41 optimal weight: 6.9990 chunk 207 optimal weight: 3.9990 chunk 266 optimal weight: 10.0000 chunk 206 optimal weight: 0.8980 chunk 307 optimal weight: 3.9990 chunk 203 optimal weight: 0.1980 chunk 363 optimal weight: 5.9990 chunk 227 optimal weight: 4.9990 chunk 221 optimal weight: 20.0000 chunk 167 optimal weight: 0.7980 overall best weight: 1.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 920 GLN ** A 925 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN ** B 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 194 ASN ** C 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 599 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7083 moved from start: 0.7964 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 30561 Z= 0.201 Angle : 0.504 8.187 41566 Z= 0.264 Chirality : 0.040 0.168 4639 Planarity : 0.003 0.048 5399 Dihedral : 4.051 32.548 4069 Min Nonbonded Distance : 1.831 Molprobity Statistics. All-atom Clashscore : 35.78 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.83 % Favored : 95.04 % Rotamer: Outliers : 3.98 % Allowed : 14.93 % Favored : 81.09 % 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: -0.29 (0.13), residues: 3751 helix: 1.20 (0.16), residues: 1023 sheet: -0.29 (0.18), residues: 726 loop : -0.88 (0.13), residues: 2002 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 886 HIS 0.006 0.001 HIS A 49 PHE 0.024 0.001 PHE A 92 TYR 0.017 0.001 TYR D 473 ARG 0.005 0.000 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7502 Ramachandran restraints generated. 3751 Oldfield, 0 Emsley, 3751 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 522 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 390 time to evaluate : 3.988 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: A 216 LEU cc_start: 0.7774 (mt) cc_final: 0.7288 (pt) REVERT: A 773 GLU cc_start: 0.7870 (tt0) cc_final: 0.7662 (tm-30) REVERT: A 775 ASP cc_start: 0.7548 (m-30) cc_final: 0.7224 (t0) REVERT: A 1050 MET cc_start: 0.8597 (ptt) cc_final: 0.8388 (ptt) REVERT: B 979 ASP cc_start: 0.8249 (m-30) cc_final: 0.7447 (t70) REVERT: B 1021 SER cc_start: 0.9552 (OUTLIER) cc_final: 0.9040 (t) REVERT: D 55 PHE cc_start: 0.6530 (m-10) cc_final: 0.6190 (m-10) REVERT: D 177 MET cc_start: -0.0737 (mtp) cc_final: -0.0971 (mtp) REVERT: D 196 ASN cc_start: 0.6598 (t0) cc_final: 0.4966 (m-40) REVERT: D 386 LYS cc_start: 0.8483 (mmmt) cc_final: 0.8236 (ptmt) REVERT: D 805 ILE cc_start: 0.8917 (mp) cc_final: 0.8623 (mt) REVERT: D 1014 ARG cc_start: 0.7754 (tpp-160) cc_final: 0.7486 (tpp-160) REVERT: D 1019 ARG cc_start: 0.8365 (OUTLIER) cc_final: 0.8001 (ttm-80) REVERT: C 82 MET cc_start: 0.6577 (mpp) cc_final: 0.6313 (mpp) REVERT: C 190 MET cc_start: 0.2235 (ppp) cc_final: 0.2014 (ppp) REVERT: C 504 PHE cc_start: 0.7957 (t80) cc_final: 0.7729 (t80) outliers start: 132 outliers final: 113 residues processed: 486 average time/residue: 0.6662 time to fit residues: 521.5510 Evaluate side-chains 491 residues out of total 3316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 376 time to evaluate : 4.352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 GLU Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 193 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 396 TYR Chi-restraints excluded: chain A residue 565 PHE Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 721 SER Chi-restraints excluded: chain A residue 749 CYS Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 761 THR Chi-restraints excluded: chain A residue 776 LYS Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1004 LEU Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain A residue 1055 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 306 PHE Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 422 ASN Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 591 SER Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 721 SER Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 760 CYS Chi-restraints excluded: chain B residue 775 ASP Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 817 PHE Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 969 ASN Chi-restraints excluded: chain B residue 996 LEU Chi-restraints excluded: chain B residue 1021 SER Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1146 ASP Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 80 ASP Chi-restraints excluded: chain D residue 91 TYR Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 119 ILE Chi-restraints excluded: chain D residue 130 VAL Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 210 ILE Chi-restraints excluded: chain D residue 213 VAL Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 276 LEU Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 323 THR Chi-restraints excluded: chain D residue 342 PHE Chi-restraints excluded: chain D residue 345 THR Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 517 LEU Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 544 ASN Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 562 PHE Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 576 VAL Chi-restraints excluded: chain D residue 587 ILE Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 617 CYS Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 654 GLU Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 692 ILE Chi-restraints excluded: chain D residue 708 SER Chi-restraints excluded: chain D residue 710 ASN Chi-restraints excluded: chain D residue 723 THR Chi-restraints excluded: chain D residue 731 MET Chi-restraints excluded: chain D residue 736 VAL Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 758 SER Chi-restraints excluded: chain D residue 765 ARG Chi-restraints excluded: chain D residue 788 ILE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 873 TYR Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 968 SER Chi-restraints excluded: chain D residue 988 GLU Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1019 ARG Chi-restraints excluded: chain D residue 1031 GLU Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1063 LEU Chi-restraints excluded: chain D residue 1092 GLU Chi-restraints excluded: chain D residue 1101 HIS Chi-restraints excluded: chain D residue 1116 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 276 THR Chi-restraints excluded: chain C residue 585 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/iotbx/cli_parser.py", line 944, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/programs/real_space_refine.py", line 189, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 700, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 764, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1479, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1381, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1262, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 67.6341 > 50: distance: 163 - 168: 13.072 distance: 168 - 169: 13.583 distance: 168 - 177: 19.210 distance: 169 - 170: 13.361 distance: 169 - 172: 19.331 distance: 169 - 178: 19.639 distance: 170 - 171: 29.041 distance: 170 - 190: 14.013 distance: 172 - 173: 15.996 distance: 172 - 179: 7.781 distance: 172 - 180: 26.068 distance: 173 - 174: 8.340 distance: 173 - 181: 12.000 distance: 173 - 182: 10.941 distance: 174 - 175: 16.701 distance: 174 - 183: 6.017 distance: 174 - 184: 11.635 distance: 175 - 185: 6.180 distance: 175 - 186: 7.963 distance: 176 - 187: 3.794 distance: 176 - 188: 3.027 distance: 176 - 189: 3.927 distance: 190 - 191: 20.115 distance: 190 - 198: 13.843 distance: 191 - 192: 24.489 distance: 191 - 194: 6.082 distance: 191 - 199: 13.870 distance: 192 - 193: 39.794 distance: 192 - 209: 27.084 distance: 194 - 195: 12.238 distance: 194 - 196: 6.506 distance: 194 - 200: 7.332 distance: 195 - 197: 7.179 distance: 195 - 201: 10.004 distance: 195 - 202: 6.421 distance: 196 - 203: 3.032 distance: 196 - 205: 3.012 distance: 197 - 207: 3.361 distance: 209 - 210: 17.680 distance: 209 - 214: 29.891 distance: 210 - 211: 10.980 distance: 210 - 213: 13.564 distance: 210 - 215: 16.644 distance: 211 - 212: 35.961 distance: 211 - 219: 20.729 distance: 213 - 216: 10.313 distance: 213 - 217: 18.944 distance: 213 - 218: 11.807 distance: 219 - 220: 15.505 distance: 219 - 227: 33.193 distance: 220 - 221: 35.933 distance: 220 - 223: 16.515 distance: 220 - 228: 17.502 distance: 221 - 222: 23.366 distance: 221 - 231: 19.492 distance: 223 - 224: 6.750 distance: 223 - 229: 17.797 distance: 223 - 230: 12.143 distance: 224 - 225: 12.076 distance: 224 - 226: 8.560 distance: 231 - 232: 22.185 distance: 231 - 243: 4.466 distance: 232 - 233: 27.449 distance: 232 - 235: 22.680 distance: 232 - 244: 24.684 distance: 233 - 234: 15.380 distance: 233 - 252: 14.506 distance: 235 - 236: 18.829 distance: 235 - 245: 22.481 distance: 235 - 246: 19.440 distance: 236 - 237: 3.223 distance: 236 - 238: 8.064 distance: 237 - 239: 6.101 distance: 237 - 247: 5.941 distance: 238 - 240: 10.061 distance: 238 - 248: 6.813 distance: 239 - 241: 5.287 distance: 240 - 241: 5.290 distance: 240 - 250: 5.429 distance: 241 - 242: 4.175 distance: 242 - 251: 6.054 distance: 252 - 253: 22.955 distance: 252 - 260: 33.147 distance: 253 - 254: 42.619 distance: 253 - 256: 19.508 distance: 253 - 261: 24.583 distance: 254 - 255: 43.856 distance: 254 - 266: 36.686 distance: 256 - 257: 16.794 distance: 256 - 262: 33.539 distance: 256 - 263: 32.659 distance: 257 - 258: 14.442 distance: 257 - 259: 16.145 distance: 259 - 264: 26.560 distance: 259 - 265: 38.417 distance: 266 - 267: 22.904 distance: 266 - 278: 32.131 distance: 267 - 268: 37.677 distance: 267 - 270: 46.748 distance: 267 - 279: 15.085 distance: 268 - 269: 25.834 distance: 268 - 287: 41.132 distance: 270 - 271: 29.582 distance: 270 - 280: 37.039 distance: 270 - 281: 23.706 distance: 271 - 272: 12.000 distance: 271 - 273: 15.882 distance: 272 - 274: 7.629 distance: 272 - 282: 12.673 distance: 273 - 275: 7.688 distance: 273 - 283: 13.179 distance: 274 - 276: 7.425 distance: 274 - 284: 3.920 distance: 275 - 285: 7.851 distance: 276 - 277: 10.204 distance: 287 - 288: 42.357 distance: 287 - 296: 25.245 distance: 288 - 289: 17.098 distance: 288 - 291: 26.973 distance: 288 - 297: 42.115 distance: 289 - 290: 42.604 distance: 289 - 309: 50.548 distance: 291 - 292: 36.883 distance: 291 - 298: 42.850 distance: 291 - 299: 54.371 distance: 292 - 293: 10.231 distance: 292 - 300: 10.973 distance: 292 - 301: 10.644 distance: 293 - 294: 23.748 distance: 293 - 302: 17.770 distance: 293 - 303: 17.937 distance: 294 - 295: 6.423 distance: 294 - 304: 10.641 distance: 294 - 305: 8.007 distance: 295 - 306: 5.373 distance: 295 - 307: 4.873 distance: 295 - 308: 5.709 distance: 309 - 310: 9.456 distance: 309 - 317: 15.183 distance: 310 - 311: 42.943 distance: 310 - 313: 22.535 distance: 310 - 318: 17.567 distance: 311 - 312: 27.215 distance: 311 - 328: 28.797 distance: 313 - 314: 42.303 distance: 313 - 319: 56.973 distance: 313 - 320: 53.624 distance: 314 - 315: 42.845 distance: 314 - 316: 34.492 distance: 314 - 321: 46.223 distance: 315 - 322: 11.751 distance: 315 - 323: 8.782 distance: 315 - 324: 7.651 distance: 316 - 325: 17.087 distance: 316 - 326: 15.845 distance: 316 - 327: 16.828 distance: 328 - 329: 50.469 distance: 328 - 334: 37.205 distance: 329 - 330: 56.346 distance: 329 - 332: 23.419 distance: 329 - 335: 42.973 distance: 330 - 331: 50.554 distance: 330 - 342: 28.779 distance: 332 - 333: 21.398 distance: 332 - 336: 29.600 distance: 332 - 337: 20.504 distance: 333 - 334: 32.657 distance: 333 - 339: 36.332 distance: 334 - 340: 47.525 distance: 334 - 341: 29.005