Starting phenix.real_space_refine on Sat Mar 7 14:36:23 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7vxa_32173/03_2026/7vxa_32173.cif Found real_map, /net/cci-nas-00/data/ceres_data/7vxa_32173/03_2026/7vxa_32173.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7vxa_32173/03_2026/7vxa_32173.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7vxa_32173/03_2026/7vxa_32173.map" model { file = "/net/cci-nas-00/data/ceres_data/7vxa_32173/03_2026/7vxa_32173.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7vxa_32173/03_2026/7vxa_32173.cif" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.126 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 145 5.16 5 C 19069 2.51 5 N 5002 2.21 5 O 5672 1.98 5 H 16288 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 13 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 46176 Number of models: 1 Model: "" Number of chains: 4 Chain: "D" Number of atoms: 8354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8354 Classifications: {'peptide': 1068} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 4870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 597, 4870 Classifications: {'peptide': 597} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 569} Chain: "A" Number of atoms: 16432 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1062, 16432 Classifications: {'peptide': 1062} Link IDs: {'PTRANS': 52, 'TRANS': 1009} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 16520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 16520 Classifications: {'peptide': 1068} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Time building chain proxies: 8.99, per 1000 atoms: 0.19 Number of scatterers: 46176 At special positions: 0 Unit cell: (162.857, 150.834, 238.274, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 145 16.00 O 5672 8.00 N 5002 7.00 C 19069 6.00 H 16288 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, symmetry=0 Simple disulfide: pdb=" SG CYS D 131 " - pdb=" SG CYS D 166 " distance=2.03 Simple disulfide: pdb=" SG CYS D 291 " - pdb=" SG CYS D 301 " distance=2.03 Simple disulfide: pdb=" SG CYS D 336 " - pdb=" SG CYS D 361 " distance=2.03 Simple disulfide: pdb=" SG CYS D 379 " - pdb=" SG CYS D 432 " distance=2.03 Simple disulfide: pdb=" SG CYS D 391 " - pdb=" SG CYS D 525 " distance=2.03 Simple disulfide: pdb=" SG CYS D 480 " - pdb=" SG CYS D 488 " distance=2.03 Simple disulfide: pdb=" SG CYS D 538 " - pdb=" SG CYS D 590 " distance=2.03 Simple disulfide: pdb=" SG CYS D 617 " - pdb=" SG CYS D 649 " distance=2.03 Simple disulfide: pdb=" SG CYS D 662 " - pdb=" SG CYS D 671 " distance=2.03 Simple disulfide: pdb=" SG CYS D 738 " - pdb=" SG CYS D 760 " distance=2.03 Simple disulfide: pdb=" SG CYS D 743 " - pdb=" SG CYS D 749 " distance=2.03 Simple disulfide: pdb=" SG CYS D1032 " - pdb=" SG CYS D1043 " distance=2.03 Simple disulfide: pdb=" SG CYS D1082 " - pdb=" SG CYS D1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 133 " - pdb=" SG CYS C 141 " distance=2.03 Simple disulfide: pdb=" SG CYS C 344 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 530 " - pdb=" SG CYS C 542 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1038 " - pdb=" SG CYS B1049 " distance=2.03 Simple disulfide: pdb=" SG CYS B1088 " - pdb=" SG CYS B1132 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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: 3.91 Conformation dependent library (CDL) restraints added in 1.6 seconds 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7118 Finding SS restraints... Secondary structure from input PDB file: 89 helices and 51 sheets defined 30.5% alpha, 21.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.56 Creating SS restraints... Processing helix chain 'D' and resid 294 through 304 removed outlier: 3.612A pdb=" N THR D 299 " --> pdb=" O PRO D 295 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LYS D 300 " --> pdb=" O LEU D 296 " (cutoff:3.500A) Processing helix chain 'D' and resid 337 through 344 removed outlier: 3.665A pdb=" N VAL D 341 " --> pdb=" O PRO D 337 " (cutoff:3.500A) removed outlier: 3.822A 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: 3.860A pdb=" N CYS D 743 " --> pdb=" O THR D 739 " (cutoff:3.500A) Processing helix chain 'D' and resid 746 through 755 removed outlier: 3.510A pdb=" N LEU D 753 " --> pdb=" O CYS D 749 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU D 754 " --> pdb=" O SER D 750 " (cutoff:3.500A) removed outlier: 4.027A 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: 3.781A 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: 3.721A pdb=" N ASP D 775 " --> pdb=" O ALA D 771 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N THR D 778 " --> pdb=" O GLN D 774 " (cutoff:3.500A) Processing helix chain 'D' and resid 816 through 826 removed outlier: 3.993A pdb=" N LEU D 821 " --> pdb=" O PHE D 817 " (cutoff:3.500A) Processing helix chain 'D' and resid 849 through 856 removed outlier: 3.541A pdb=" N GLN D 853 " --> pdb=" O LEU D 849 " (cutoff:3.500A) Processing helix chain 'D' and resid 866 through 884 removed outlier: 3.522A pdb=" N GLN D 872 " --> pdb=" O GLU D 868 " (cutoff:3.500A) Processing helix chain 'D' and resid 897 through 909 removed outlier: 3.803A pdb=" N MET D 902 " --> pdb=" O PHE D 898 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALA D 903 " --> pdb=" O ALA D 899 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N TYR D 904 " --> pdb=" O MET D 900 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ARG D 905 " --> pdb=" O GLN D 901 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN D 907 " --> pdb=" O ALA D 903 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE D 909 " --> pdb=" O ARG D 905 " (cutoff:3.500A) Processing helix chain 'D' and resid 913 through 941 removed outlier: 3.722A pdb=" N TYR D 917 " --> pdb=" O GLN D 913 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU D 918 " --> pdb=" O ASN D 914 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N LYS D 921 " --> pdb=" O TYR D 917 " (cutoff:3.500A) removed outlier: 5.696A pdb=" N LEU D 922 " --> pdb=" O GLU D 918 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ASN D 925 " --> pdb=" O LYS D 921 " (cutoff:3.500A) removed outlier: 3.606A 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: 3.517A pdb=" N ILE D 980 " --> pdb=" O VAL D 976 " (cutoff:3.500A) Processing helix chain 'D' and resid 985 through 1032 removed outlier: 3.563A pdb=" N VAL D 991 " --> pdb=" O PRO D 987 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG D 995 " --> pdb=" O VAL D 991 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU D1024 " --> pdb=" O ALA D1020 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N SER D1030 " --> pdb=" O ALA D1026 " (cutoff:3.500A) Processing helix chain 'D' and resid 1142 through 1147 removed outlier: 3.613A pdb=" N ASP D1146 " --> pdb=" O PRO D1143 " (cutoff:3.500A) Processing helix chain 'C' and resid 20 through 53 removed outlier: 3.555A pdb=" N GLN C 24 " --> pdb=" O THR C 20 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N HIS C 34 " --> pdb=" O ASP C 30 " (cutoff:3.500A) Processing helix chain 'C' and resid 55 through 81 removed outlier: 3.568A pdb=" N GLN C 60 " --> pdb=" O GLU C 56 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASN C 63 " --> pdb=" O VAL C 59 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LYS C 74 " --> pdb=" O SER C 70 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR C 78 " --> pdb=" O LYS C 74 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LEU C 79 " --> pdb=" O GLU C 75 " (cutoff:3.500A) Processing helix chain 'C' and resid 84 through 88 removed outlier: 3.942A pdb=" N GLU C 87 " --> pdb=" O PRO C 84 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 101 removed outlier: 3.828A pdb=" N ALA C 99 " --> pdb=" O LEU C 95 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU C 100 " --> pdb=" O GLN C 96 " (cutoff:3.500A) Processing helix chain 'C' and resid 103 through 108 removed outlier: 3.966A pdb=" N VAL C 107 " --> pdb=" O GLY C 104 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 130 removed outlier: 3.966A pdb=" N ASN C 117 " --> pdb=" O SER C 113 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N THR C 118 " --> pdb=" O LYS C 114 " (cutoff:3.500A) Processing helix chain 'C' and resid 146 through 155 removed outlier: 3.621A pdb=" N ALA C 153 " --> pdb=" O ASN C 149 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ASN C 154 " --> pdb=" O GLU C 150 " (cutoff:3.500A) Processing helix chain 'C' and resid 157 through 172 removed outlier: 3.693A pdb=" N ALA C 164 " --> pdb=" O GLU C 160 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ARG C 169 " --> pdb=" O TRP C 165 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER C 170 " --> pdb=" O GLU C 166 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLU C 171 " --> pdb=" O SER C 167 " (cutoff:3.500A) Processing helix chain 'C' and resid 175 through 194 removed outlier: 4.301A pdb=" N LEU C 179 " --> pdb=" O GLN C 175 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N MET C 190 " --> pdb=" O LEU C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 205 removed outlier: 3.528A pdb=" N TYR C 202 " --> pdb=" O ASP C 198 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N TRP C 203 " --> pdb=" O TYR C 199 " (cutoff:3.500A) removed outlier: 3.721A 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: 4.067A pdb=" N GLU C 224 " --> pdb=" O GLY C 220 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU C 231 " --> pdb=" O GLU C 227 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLU C 232 " --> pdb=" O HIS C 228 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE C 233 " --> pdb=" O THR C 229 " (cutoff:3.500A) Proline residue: C 235 - end of helix removed outlier: 3.560A pdb=" N HIS C 239 " --> pdb=" O PRO C 235 " (cutoff:3.500A) Processing helix chain 'C' and resid 275 through 280 removed outlier: 4.135A 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: 3.677A pdb=" N LYS C 309 " --> pdb=" O GLN C 305 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N PHE C 314 " --> pdb=" O GLU C 310 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N PHE C 315 " --> pdb=" O ALA C 311 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL C 318 " --> pdb=" O PHE C 314 " (cutoff:3.500A) Processing helix chain 'C' and resid 324 through 330 removed outlier: 3.625A pdb=" N TRP C 328 " --> pdb=" O THR C 324 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 385 removed outlier: 3.570A pdb=" N PHE C 369 " --> pdb=" O THR C 365 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N HIS C 373 " --> pdb=" O PHE C 369 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ILE C 379 " --> pdb=" O GLU C 375 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ALA C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 4.130A 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: 4.143A pdb=" N GLY C 405 " --> pdb=" O HIS C 401 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET C 408 " --> pdb=" O VAL C 404 " (cutoff:3.500A) Processing helix chain 'C' and resid 414 through 422 removed outlier: 3.559A pdb=" N ILE C 421 " --> pdb=" O HIS C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 431 through 447 removed outlier: 3.720A pdb=" N ASN C 437 " --> pdb=" O GLU C 433 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N PHE C 438 " --> pdb=" O THR C 434 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS C 441 " --> pdb=" O ASN C 437 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N THR C 445 " --> pdb=" O LYS C 441 " (cutoff:3.500A) Processing helix chain 'C' and resid 448 through 465 removed outlier: 3.951A 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: 3.939A 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: 3.903A pdb=" N LEU C 503 " --> pdb=" O ASP C 499 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 498 through 503' Processing helix chain 'C' and resid 503 through 508 Processing helix chain 'C' and resid 513 through 533 removed outlier: 3.824A pdb=" N THR C 519 " --> pdb=" O TYR C 515 " (cutoff:3.500A) removed outlier: 3.875A 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: 3.657A pdb=" N GLN C 552 " --> pdb=" O THR C 548 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS C 553 " --> pdb=" O GLU C 549 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN C 556 " --> pdb=" O GLN C 552 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N MET C 557 " --> pdb=" O LYS C 553 " (cutoff:3.500A) Processing helix chain 'C' and resid 565 through 572 removed outlier: 3.501A pdb=" N ASN C 572 " --> pdb=" O LEU C 568 " (cutoff:3.500A) Processing helix chain 'C' and resid 581 through 588 Processing helix chain 'C' and resid 588 through 599 removed outlier: 3.776A pdb=" N ASP C 597 " --> pdb=" O THR C 593 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 365 through 371 removed outlier: 4.343A pdb=" N TYR A 369 " --> pdb=" O TYR A 365 " (cutoff:3.500A) Processing helix chain 'A' and resid 385 through 390 removed outlier: 4.399A pdb=" N ASP A 389 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 407 No H-bonds generated for 'chain 'A' and resid 405 through 407' Processing helix chain 'A' and resid 737 through 743 removed outlier: 3.628A pdb=" N ILE A 742 " --> pdb=" O CYS A 738 " (cutoff:3.500A) Processing helix chain 'A' and resid 746 through 755 removed outlier: 3.792A pdb=" N GLN A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 782 removed outlier: 3.771A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.737A pdb=" N LEU A 821 " --> pdb=" O PHE A 817 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 891 removed outlier: 4.023A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.699A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 941 removed outlier: 5.700A pdb=" N LYS A 921 " --> pdb=" O TYR A 917 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N LEU A 922 " --> pdb=" O GLU A 918 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.890A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (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: 3.750A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1032 removed outlier: 3.512A pdb=" N GLU A 990 " --> pdb=" O PRO A 986 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1147 removed outlier: 3.692A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 344 removed outlier: 3.531A pdb=" N VAL B 341 " --> pdb=" O PRO B 337 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N PHE B 342 " --> pdb=" O PHE B 338 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASN B 343 " --> pdb=" O GLY B 339 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 371 removed outlier: 3.910A pdb=" N LEU B 368 " --> pdb=" O ASP B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 390 removed outlier: 4.070A pdb=" N ASN B 388 " --> pdb=" O PRO B 384 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASP B 389 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.214A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 502 through 505 Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 782 removed outlier: 3.501A pdb=" N LEU B 767 " --> pdb=" O LEU B 763 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 825 removed outlier: 3.652A pdb=" N LEU B 821 " --> pdb=" O PHE B 817 " (cutoff:3.500A) Processing helix chain 'B' and resid 855 through 862 Processing helix chain 'B' and resid 872 through 891 Processing helix chain 'B' and resid 903 through 915 removed outlier: 3.817A pdb=" N ALA B 909 " --> pdb=" O ALA B 905 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ILE B 915 " --> pdb=" O ARG B 911 " (cutoff:3.500A) Processing helix chain 'B' and resid 920 through 947 removed outlier: 4.357A pdb=" N GLU B 924 " --> pdb=" O ASN B 920 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N LYS B 927 " --> pdb=" O TYR B 923 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LEU B 928 " --> pdb=" O GLU B 924 " (cutoff:3.500A) Processing helix chain 'B' and resid 951 through 974 removed outlier: 3.979A pdb=" N VAL B 957 " --> pdb=" O LYS B 953 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N LEU B 972 " --> pdb=" O LEU B 968 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N SER B 973 " --> pdb=" O VAL B 969 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N SER B 974 " --> pdb=" O LYS B 970 " (cutoff:3.500A) Processing helix chain 'B' and resid 982 through 988 removed outlier: 3.546A pdb=" N ILE B 986 " --> pdb=" O VAL B 982 " (cutoff:3.500A) Processing helix chain 'B' and resid 991 through 1038 removed outlier: 3.519A pdb=" N VAL B 997 " --> pdb=" O PRO B 993 " (cutoff:3.500A) Processing helix chain 'B' and resid 1146 through 1151 removed outlier: 3.808A pdb=" N GLU B1150 " --> pdb=" O PRO B1146 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'D' and resid 28 through 29 removed outlier: 3.883A pdb=" N VAL D 267 " --> pdb=" O THR D 63 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N PHE D 65 " --> pdb=" O TYR D 265 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N TYR D 265 " --> pdb=" O PHE D 65 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA D 264 " --> pdb=" O THR D 95 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LYS D 187 " --> pdb=" O ILE D 210 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU D 191 " --> pdb=" O LYS D 206 " (cutoff:3.500A) removed outlier: 7.531A pdb=" N PHE D 201 " --> pdb=" O ASP D 228 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N ASP D 228 " --> pdb=" O PHE D 201 " (cutoff:3.500A) removed outlier: 7.698A pdb=" N ILE D 203 " --> pdb=" O LEU D 226 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N GLU D 224 " --> pdb=" O SER D 205 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 48 through 55 removed outlier: 3.552A pdb=" N HIS D 49 " --> pdb=" O LEU D 277 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N PHE D 275 " --> pdb=" O THR D 51 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 83 through 84 removed outlier: 3.627A pdb=" N LEU D 84 " --> pdb=" O PHE D 238 " (cutoff:3.500A) removed outlier: 6.028A pdb=" N ALA D 243 " --> pdb=" O ILE D 101 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N ILE D 101 " --> pdb=" O ALA D 243 " (cutoff:3.500A) removed outlier: 7.687A pdb=" N ARG D 102 " --> pdb=" O ASN D 121 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N ASN D 121 " --> pdb=" O ARG D 102 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N CYS D 131 " --> pdb=" O SER D 116 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU D 118 " --> pdb=" O LYS D 129 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LYS D 129 " --> pdb=" O LEU D 118 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N VAL D 126 " --> pdb=" O TYR D 170 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N TYR D 170 " --> pdb=" O VAL D 126 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N ILE D 128 " --> pdb=" O PHE D 168 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N PHE D 168 " --> pdb=" O ILE D 128 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N VAL D 130 " --> pdb=" O CYS D 166 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N CYS D 166 " --> pdb=" O VAL D 130 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASN D 164 " --> pdb=" O GLU D 132 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 141 through 144 removed outlier: 3.549A pdb=" N LEU D 141 " --> pdb=" O LEU D 242 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 311 through 319 removed outlier: 5.487A pdb=" N ILE D 312 " --> pdb=" O THR D 599 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N THR D 599 " --> pdb=" O ILE D 312 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N GLN D 314 " --> pdb=" O VAL D 597 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N VAL D 597 " --> pdb=" O GLN D 314 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N SER D 316 " --> pdb=" O VAL D 595 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 324 through 328 removed outlier: 4.181A pdb=" N GLU D 324 " --> pdb=" O CYS D 538 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ARG D 328 " --> pdb=" O ASN D 542 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL D 539 " --> pdb=" O GLY D 550 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 354 through 358 removed outlier: 3.605A pdb=" N ASN D 354 " --> pdb=" O SER D 399 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASN D 394 " --> pdb=" O GLU D 516 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 452 through 454 Processing sheet with id=AA9, first strand: chain 'D' and resid 473 through 474 Processing sheet with id=AB1, first strand: chain 'D' and resid 654 through 655 removed outlier: 6.038A pdb=" N GLU D 654 " --> pdb=" O ALA D 694 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N THR D 696 " --> pdb=" O GLU D 654 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 711 through 713 Processing sheet with id=AB3, first strand: chain 'D' and resid 718 through 728 removed outlier: 3.514A pdb=" N ALA D1056 " --> pdb=" O GLY D1059 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N TYR D1067 " --> pdb=" O HIS D1048 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N HIS D1048 " --> pdb=" O TYR D1067 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 735 through 736 Processing sheet with id=AB5, first strand: chain 'D' and resid 788 through 789 removed outlier: 5.612A pdb=" N ILE D 788 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'D' and resid 1120 through 1122 Processing sheet with id=AB7, first strand: chain 'D' and resid 1094 through 1097 Processing sheet with id=AB8, first strand: chain 'C' and resid 131 through 133 removed outlier: 3.659A pdb=" N LEU C 142 " --> pdb=" O VAL C 132 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 262 through 263 removed outlier: 6.451A pdb=" N LEU C 262 " --> pdb=" O VAL C 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB9 Processing sheet with id=AC1, first strand: chain 'C' and resid 347 through 352 removed outlier: 3.739A pdb=" N THR C 347 " --> pdb=" O LEU C 359 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU C 359 " --> pdb=" O THR C 347 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU C 351 " --> pdb=" O ASP C 355 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N ASP C 355 " --> pdb=" O LEU C 351 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 28 through 31 removed outlier: 8.251A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N VAL A 227 " --> pdb=" O ILE A 203 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 48 through 55 removed outlier: 3.543A pdb=" N ASP A 53 " --> pdb=" O ARG A 273 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 83 through 85 removed outlier: 6.051A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N ARG A 246 " --> pdb=" O LEU A 141 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N VAL A 143 " --> pdb=" O ARG A 246 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'A' and resid 83 through 85 removed outlier: 3.517A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL A 126 " --> pdb=" O TYR A 170 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N TYR A 170 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N ILE A 128 " --> pdb=" O PHE A 168 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N PHE A 168 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N VAL A 130 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N CYS A 166 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'A' and resid 311 through 317 removed outlier: 6.848A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'A' and resid 325 through 328 removed outlier: 4.197A pdb=" N LYS A 537 " --> pdb=" O LEU A 552 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'A' and resid 348 through 349 removed outlier: 3.508A pdb=" N ALA A 348 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N VAL A 401 " --> pdb=" O ALA A 348 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'A' and resid 348 through 349 removed outlier: 3.508A pdb=" N ALA A 348 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N VAL A 401 " --> pdb=" O ALA A 348 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ILE A 402 " --> pdb=" O TYR A 508 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AD2, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AD3, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.239A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'A' and resid 702 through 704 Processing sheet with id=AD5, first strand: chain 'A' and resid 711 through 715 Processing sheet with id=AD6, first strand: chain 'A' and resid 718 through 728 removed outlier: 7.557A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.498A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AD9, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AE1, first strand: chain 'B' and resid 28 through 30 removed outlier: 7.998A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL B 267 " --> pdb=" O THR B 63 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N PHE B 65 " --> pdb=" O TYR B 265 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LYS B 187 " --> pdb=" O ILE B 210 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N PHE B 201 " --> pdb=" O ASP B 228 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N ASP B 228 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 7.910A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU B 224 " --> pdb=" O SER B 205 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'B' and resid 48 through 55 removed outlier: 7.449A pdb=" N THR B 274 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N ASP B 290 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'B' and resid 83 through 85 removed outlier: 3.521A pdb=" N LEU B 244 " --> pdb=" O LEU B 141 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'B' and resid 83 through 85 removed outlier: 3.683A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N VAL B 126 " --> pdb=" O TYR B 170 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TYR B 170 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 7.527A pdb=" N ILE B 128 " --> pdb=" O PHE B 168 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N PHE B 168 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N VAL B 130 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N CYS B 166 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N SER B 162 " --> pdb=" O GLN B 134 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.476A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.692A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N CYS B 649 " --> pdb=" O TYR B 612 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'B' and resid 325 through 328 Processing sheet with id=AE7, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.527A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL B 512 " --> pdb=" O ASP B 398 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AE9, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AF1, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.178A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.443A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'B' and resid 711 through 715 removed outlier: 3.577A pdb=" N LYS B1079 " --> pdb=" O ILE B 714 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'B' and resid 718 through 728 removed outlier: 3.704A pdb=" N ALA B1062 " --> pdb=" O GLY B1065 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N TYR B1073 " --> pdb=" O HIS B1054 " (cutoff:3.500A) removed outlier: 5.965A pdb=" N HIS B1054 " --> pdb=" O TYR B1073 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AF5, first strand: chain 'B' and resid 1126 through 1128 Processing sheet with id=AF6, first strand: chain 'B' and resid 1100 through 1103 1161 hydrogen bonds defined for protein. 3261 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: 11.85 Time building geometry restraints manager: 5.34 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 16283 1.04 - 1.23: 806 1.23 - 1.43: 12323 1.43 - 1.63: 17281 1.63 - 1.83: 196 Bond restraints: 46889 Sorted by residual: bond pdb=" C CYS A 336 " pdb=" N PRO A 337 " ideal model delta sigma weight residual 1.334 1.500 -0.166 2.34e-02 1.83e+03 5.03e+01 bond pdb=" C LEU A 229 " pdb=" N PRO A 230 " ideal model delta sigma weight residual 1.334 1.473 -0.139 2.34e-02 1.83e+03 3.54e+01 bond pdb=" C CYS B 336 " pdb=" N PRO B 337 " ideal model delta sigma weight residual 1.334 1.447 -0.113 2.34e-02 1.83e+03 2.35e+01 bond pdb=" C PRO B 25 " pdb=" N PRO B 26 " ideal model delta sigma weight residual 1.334 1.440 -0.106 2.34e-02 1.83e+03 2.05e+01 bond pdb=" C LEU B 229 " pdb=" N PRO B 230 " ideal model delta sigma weight residual 1.334 1.428 -0.094 2.34e-02 1.83e+03 1.61e+01 ... (remaining 46884 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.12: 75828 1.12 - 2.24: 2417 2.24 - 3.36: 162 3.36 - 4.48: 54 4.48 - 5.60: 7 Bond angle restraints: 78468 Sorted by residual: angle pdb=" N ASP B 142 " pdb=" CA ASP B 142 " pdb=" C ASP B 142 " ideal model delta sigma weight residual 110.14 115.48 -5.34 1.47e+00 4.63e-01 1.32e+01 angle pdb=" C ASN A 87 " pdb=" CA ASN A 87 " pdb=" CB ASN A 87 " ideal model delta sigma weight residual 116.34 111.46 4.88 1.40e+00 5.10e-01 1.22e+01 angle pdb=" C ASN B 87 " pdb=" CA ASN B 87 " pdb=" CB ASN B 87 " ideal model delta sigma weight residual 116.34 111.58 4.76 1.40e+00 5.10e-01 1.16e+01 angle pdb=" C ASN B 544 " pdb=" CA ASN B 544 " pdb=" CB ASN B 544 " ideal model delta sigma weight residual 110.42 116.02 -5.60 1.99e+00 2.53e-01 7.93e+00 angle pdb=" C LYS B 147 " pdb=" CA LYS B 147 " pdb=" CB LYS B 147 " ideal model delta sigma weight residual 110.42 115.75 -5.33 1.99e+00 2.53e-01 7.16e+00 ... (remaining 78463 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.94: 22941 17.94 - 35.88: 440 35.88 - 53.82: 270 53.82 - 71.76: 335 71.76 - 89.70: 80 Dihedral angle restraints: 24066 sinusoidal: 11758 harmonic: 12308 Sorted by residual: 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 79.00 3.30 75.70 1 2.00e+01 2.50e-03 1.81e+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 -160.58 -19.42 0 5.00e+00 4.00e-02 1.51e+01 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 -10.08 -62.92 1 2.00e+01 2.50e-03 1.31e+01 ... (remaining 24063 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 3049 0.029 - 0.059: 1071 0.059 - 0.088: 194 0.088 - 0.117: 269 0.117 - 0.147: 64 Chirality restraints: 4647 Sorted by residual: chirality pdb=" CA ILE A 68 " pdb=" N ILE A 68 " pdb=" C ILE A 68 " pdb=" CB ILE A 68 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.37e-01 chirality pdb=" CA ILE B 714 " pdb=" N ILE B 714 " pdb=" C ILE B 714 " pdb=" CB ILE B 714 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.36e-01 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 2.58 -0.14 2.00e-01 2.50e+01 5.11e-01 ... (remaining 4644 not shown) Planarity restraints: 7417 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN B 920 " -0.084 2.00e-02 2.50e+03 8.98e-02 1.21e+02 pdb=" CG ASN B 920 " 0.010 2.00e-02 2.50e+03 pdb=" OD1 ASN B 920 " 0.078 2.00e-02 2.50e+03 pdb=" ND2 ASN B 920 " 0.001 2.00e-02 2.50e+03 pdb="HD21 ASN B 920 " 0.130 2.00e-02 2.50e+03 pdb="HD22 ASN B 920 " -0.135 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 121 " -0.078 2.00e-02 2.50e+03 8.30e-02 1.03e+02 pdb=" CG ASN B 121 " 0.009 2.00e-02 2.50e+03 pdb=" OD1 ASN B 121 " 0.072 2.00e-02 2.50e+03 pdb=" ND2 ASN B 121 " 0.001 2.00e-02 2.50e+03 pdb="HD21 ASN B 121 " 0.120 2.00e-02 2.50e+03 pdb="HD22 ASN B 121 " -0.124 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 914 " -0.062 2.00e-02 2.50e+03 6.54e-02 6.41e+01 pdb=" CG ASN A 914 " 0.007 2.00e-02 2.50e+03 pdb=" OD1 ASN A 914 " 0.057 2.00e-02 2.50e+03 pdb=" ND2 ASN A 914 " 0.002 2.00e-02 2.50e+03 pdb="HD21 ASN A 914 " 0.094 2.00e-02 2.50e+03 pdb="HD22 ASN A 914 " -0.098 2.00e-02 2.50e+03 ... (remaining 7414 not shown) Histogram of nonbonded interaction distances: 1.53 - 2.15: 953 2.15 - 2.76: 64969 2.76 - 3.37: 104247 3.37 - 3.99: 142315 3.99 - 4.60: 217899 Nonbonded interactions: 530383 Sorted by model distance: nonbonded pdb=" OD1 ASN A 422 " pdb=" H TYR A 423 " model vdw 1.534 2.450 nonbonded pdb=" OD1 ASN A1135 " pdb=" H THR A1136 " model vdw 1.553 2.450 nonbonded pdb=" OD2 ASP B 398 " pdb=" HH TYR B 423 " model vdw 1.573 2.450 nonbonded pdb=" O ALA A 27 " pdb=" H TRP A 64 " model vdw 1.592 2.450 nonbonded pdb=" O SER A 438 " pdb=" H LEU A 441 " model vdw 1.593 2.450 ... (remaining 530378 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and ((resid 14 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name NE2)) or (resid 15 and (name N or name \ CA or name C or name O or name CB or name SG )) or (resid 16 and (name N or nam \ e CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 17 and ( \ name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 18 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 19 through 20 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 21 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name NE or nam \ e CZ or name NH1 or name NH2)) or (resid 22 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 23 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name OE1 or name NE2)) o \ r (resid 24 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 25 through 26 and (name N or name CA or name C \ or name O or name CB or name CG or name CD )) or (resid 27 and (name N or name C \ A or name C or name O or name CB )) or (resid 28 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE \ 2 or name CZ or name OH )) or (resid 29 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 30 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 31 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 32 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 33 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 34 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name NE or \ name CZ or name NH1 or name NH2)) or (resid 35 and (name N or name CA or name C \ or name O )) or (resid 36 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2)) or (resid 37 through 38 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ or name OH )) or (resid 39 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD )) or (resid 40 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 41 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e CE or name NZ )) or (resid 42 and (name N or name CA or name C or name O or na \ me CB or name CG1 or name CG2)) or (resid 43 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ )) or (resid 44 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 4 \ 5 through 46 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 47 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2)) or (resid 48 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 49 and (name N or name CA or nam \ e C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name \ NE2)) or (resid 50 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 51 and (name N or name CA or name C or name O or name CB or nam \ e OG1 or name CG2)) or (resid 52 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name NE2)) or (resid 53 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) o \ r (resid 54 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 55 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 56 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2)) or (resid 57 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 58 through 59 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name \ CE1 or name CE2 or name CZ )) or (resid 60 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 61 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 62 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 63 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 64 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or name CZ2 or name C \ Z3 or name CH2)) or (resid 65 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 66 and (name N or name CA or name C or name O or name CB or name CG or na \ me ND1 or name CD2 or name CE1 or name NE2)) or (resid 67 and (name N or name CA \ or name C or name O or name CB )) or (resid 68 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 69 and (na \ me N or name CA or name C or name O or name CB or name CG or name ND1 or name CD \ 2 or name CE1 or name NE2)) or (resid 77 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name CE or name NZ )) or (resid 78 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name N \ E or name CZ or name NH1 or name NH2)) or (resid 79 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ )) or (resid 80 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name OD2)) or (resid 81 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 82 \ and (name N or name CA or name C or name O or name CB or name CG or name CD )) o \ r (resid 83 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2)) or (resid 84 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD1 or name CD2)) or (resid 85 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 86 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ )) or (resid 87 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 88 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or ( \ resid 89 and (name N or name CA or name C or name O )) or (resid 90 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 91 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 92 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ )) or (resid 93 and (name N or name CA or na \ me C or name O or name CB )) or (resid 94 and (name N or name CA or name C or na \ me O or name CB or name OG )) or (resid 95 and (name N or name CA or name C or n \ ame O or name CB or name OG1 or name CG2)) or (resid 96 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or \ (resid 97 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 98 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 99 and (name N or name CA or name C o \ r name O or name CB or name CG or name OD1 or name ND2)) or (resid 100 through 1 \ 01 and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 \ or name CD1)) or (resid 102 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (res \ id 103 and (name N or name CA or name C or name O )) or (resid 104 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or n \ ame NE1 or name CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid \ 105 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2 or name CD1)) or (resid 106 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 107 and (name N or name CA or name C or name O )) or (resid 108 through 1 \ 09 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2 \ )) or (resid 110 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or (resid 111 and (name N or name CA or name C or na \ me O or name CB or name CG or name OD1 or name OD2)) or (resid 112 and (name N o \ r name CA or name C or name O or name CB or name OG )) or (resid 113 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name CE or n \ ame NZ )) or (resid 114 and (name N or name CA or name C or name O or name CB or \ name OG1 or name CG2)) or (resid 115 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 116 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 117 thro \ ugh 118 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2)) or (resid 119 and (name N or name CA or name C or name O or n \ ame CB or name CG1 or name CG2 or name CD1)) or (resid 120 and (name N or name C \ A or name C or name O or name CB or name CG1 or name CG2)) or (resid 121 through \ 122 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name ND2)) or (resid 123 and (name N or name CA or name C or name O or name \ CB )) or (resid 124 and (name N or name CA or name C or name O or name CB or na \ me OG1 or name CG2)) or (resid 125 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2)) or (resid 126 through 127 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resi \ d 128 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 129 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name CE or name NZ )) or (resid 130 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 131 \ and (name N or name CA or name C or name O or name CB or name SG )) or (resid 1 \ 32 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name OE1 or name OE2)) or (resid 133 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ )) or (resid 134 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name OE1 or name NE2)) or (resid 135 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ )) or (resid 136 and (name N or name CA or name C or name O \ or name CB or name SG )) or (resid 137 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 138 and (name N or n \ ame CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or (r \ esid 139 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD )) or (resid 140 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1 \ 41 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2)) or (resid 142 and (name N or name CA or name C or name O )) or (re \ sid 143 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2)) or (resid 144 through 145 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or \ name OH )) or (resid 146 and (name N or name CA or name C or name O or name CB \ or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 147 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name C \ E or name NZ )) or (resid 148 through 149 and (name N or name CA or name C or na \ me O or name CB or name CG or name OD1 or name ND2)) or (resid 150 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name CE or nam \ e NZ )) or (resid 151 and (name N or name CA or name C or name O or name CB or n \ ame OG )) or (resid 152 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or name CZ2 \ or name CZ3 or name CH2)) or (resid 153 and (name N or name CA or name C or nam \ e O or name CB or name CG or name SD or name CE )) or (resid 154 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name CE or name \ NZ )) or (resid 155 and (name N or name CA or name C or name O or name CB or nam \ e OG )) or (resid 156 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name OE1 or name OE2)) or (resid 157 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 o \ r name CE2 or name CZ )) or (resid 158 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2 \ )) or (resid 159 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2)) or (resid 160 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or na \ me OH )) or (resid 161 through 162 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 163 and (name N or name CA or name C or name O \ or name CB )) or (resid 164 through 165 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 166 and (name N or \ name CA or name C or name O or name CB or name SG )) or (resid 167 and (name N o \ r name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 168 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ )) or (resid 169 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name OE \ 2)) or (resid 170 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or ( \ resid 171 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2)) or (resid 172 and (name N or name CA or name C or name O or name CB or \ name OG )) or (resid 173 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name NE2)) or (resid 174 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD )) or (resid 175 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2 or name CE1 or name CE2 or name CZ )) or (resid 176 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 177 \ and (name N or name CA or name C or name O or name CB or name CG or name SD or \ name CE )) or (resid 178 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name OD2)) or (resid 179 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 180 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name OE2)) or (resid 181 and (name N or name CA or name C or name O )) or \ (resid 182 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 183 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 18 \ 4 and (name N or name CA or name C or name O )) or (resid 185 and (name N or nam \ e CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (res \ id 186 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 187 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name CE or na \ me NZ )) or (resid 188 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 189 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2)) or (resid 190 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name NE \ or name CZ or name NH1 or name NH2)) or (resid 191 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (res \ id 192 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 193 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 19 \ 4 and (name N or name CA or name C or name O or 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me N or name CA or name C or name O or name CB or name CG or name CD or name NE \ or name CZ or name NH1 or name NH2)) or (resid 320 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 321 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ NE2)) or (resid 322 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD )) or (resid 323 and (name N or name CA or name C or name O or \ name CB or name OG1 or name CG2)) or (resid 324 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid \ 325 and (name N or name CA or name C or name O or name CB or name OG )) or (resi \ d 326 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 327 and (name N or name CA or name C or name O or na \ me CB or name CG1 or name CG2)) or (resid 328 and (name N or name CA or name C o \ r name O or 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(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 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 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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 \ 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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 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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 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(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 ( \ 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(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 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(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 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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 )))) 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 name CB or name CG or name CD or name CE or name NZ \ )) or (resid 196 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 197 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 198 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 199 and (name N or name CA or name C or name O )) or (resid 200 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 201 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or na \ me CE1 or name CE2 or name CZ )) or (resid 202 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 20 \ 3 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 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 CD or name OE1 or \ name NE2)) or (resid 272 and 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name CB or name \ SG )) or (resid 302 and (name N or name CA or name C or name O or name CB or na \ me OG1 or name CG2)) or (resid 303 and (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 304 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 305 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 306 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 307 an \ d (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or \ (resid 308 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2)) or (resid 309 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 310 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name CE or name NZ \ )) or (resid 311 and (name N or name CA or name C or 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 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(resid 329 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid \ 330 and (name N or name CA or name C or name O or name CB or name CG or name CD \ )) or (resid 331 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 332 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2 or name CD1)) or (resid 333 and (name N \ or name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 3 \ 34 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 335 and (name N or name CA or name C or name O or name C \ B or name CG or name CD1 or name CD2)) or (resid 336 and (name N or name CA or n \ ame C or name O or name CB or name SG )) or (resid 337 and (name N or name CA or \ name C or name O or name CB or name CG or name CD )) or (resid 338 and (name N \ or name CA or name C or 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name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 348 and (name N or name CA or name \ C or name O or name CB )) or (resid 349 and (name N or name CA or name C or name \ O or name CB or name OG )) or (resid 350 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2)) or (resid 351 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH )) or (resid 352 and (name N or name CA or name C \ or name O or name CB )) or (resid 353 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or name \ CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 354 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 355 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 356 and (name N or name C \ A or name C or name O or name CB or name CG or name CD or name CE or name NZ )) \ or (resid 357 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 358 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 359 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 360 and (name N or name CA or name C or name O or name CB or nam \ e CG or name OD1 or name ND2)) or (resid 361 and (name N or name CA or name C or \ name O or name CB or name SG )) or (resid 362 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2)) or (resid 363 and (name N or name \ CA or name C or name O or name CB )) or (resid 364 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 365 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 366 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 367 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 368 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2)) or (resid 369 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 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 CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or na \ me CZ )) or (resid 375 and (name N or name CA or name C or name O or name CB or \ name OG )) or (resid 376 and (name N or name CA or name C or name O or name CB o \ r name OG1 or name CG2)) or (resid 377 and (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 378 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name CE or name NZ )) or (resid 379 and (name N or name CA or \ name C or name O or name CB or name SG )) or (resid 380 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH )) or (resid 381 and (name N or name CA or name \ C or name O )) or (resid 382 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 383 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 384 and (name N or name CA or name C or \ 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O or name CB or name SG )) or (resid 489 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 490 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 491 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 492 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 493 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 494 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 495 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 o \ r name CZ or name OH )) or (resid 496 and (name N or name CA or name C or name O \ )) or (resid 497 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 498 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me OE1 or name NE2)) or (resid 499 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 500 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 501 and (name N or nam \ e CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (res \ id 502 and (name N or name CA or name C or name O )) or (resid 503 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 504 \ and (name N or name CA or name C or name O )) or (resid 505 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or (resid 506 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (r \ esid 507 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD )) or (resid 508 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) \ or (resid 509 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 510 through \ 512 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 513 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 514 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 515 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ )) or (resid 516 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name OE2)) or (resid 517 through 518 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2)) or (resid 519 and (name N or name CA or name C or name O or name CB or name \ CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 520 and (name N \ or name CA or name C or name O or name CB )) or (resid 521 and (name N or name C \ A or name C or name O or name CB or name CG or name CD )) or (resid 522 and (nam \ e N or name CA or name C or name O or name CB )) or (resid 523 and (name N or na \ me CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 524 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 525 and (name N or name CA or name C or name O or name CB or name SG )) o \ r (resid 526 and (name N or name CA or name C or name O )) or (resid 527 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD )) or (resi \ d 528 through 529 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name CE or name NZ )) or (resid 530 and (name N or name CA or n \ ame C or name O or name CB or name OG )) or (resid 531 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 532 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 533 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 534 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 535 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name CE or name NZ )) or (re \ sid 536 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name ND2)) or (resid 537 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name CE or name NZ )) or (resid 538 and (name N \ or name CA or name C or name O or name CB or name SG )) or (resid 539 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 540 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 541 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or ( \ resid 542 and (name N or name CA or name C or name O or name CB or name CG or na \ me OD1 or name ND2)) or (resid 543 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ ) \ ) or (resid 544 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name ND2)) or (resid 545 and (name N or name CA or name C or nam \ e O )) or (resid 546 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD1 or name CD2)) or (resid 547 and (name N or name CA or name C o \ r name O or name CB or name OG1 or name CG2)) or (resid 548 and (name N or name \ CA or name C or name O )) or (resid 549 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 550 and (name N or name CA or \ name C or name O )) or (resid 551 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2)) or (resid 552 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2)) or (resid 553 and (na \ me N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (res \ id 554 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name OE2)) or (resid 555 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 556 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 557 through 55 \ 8 and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name CE or name NZ )) or (resid 559 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 560 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 561 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD )) or (resid 562 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ )) or (resid 563 through 564 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid \ 565 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 566 and (name N or \ name CA or name C or name O )) or (resid 567 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or n \ ame NH2)) or (resid 568 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name OD2)) or (resid 569 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 570 and ( \ name N or name CA or name C or name O or name CB )) or (resid 571 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or \ (resid 572 through 573 and (name N or name CA or name C or name O or name CB or \ name OG1 or name CG2)) or (resid 574 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name OD2)) or (resid 575 and (name N or nam \ e CA or name C or name O or name CB )) or (resid 576 and (name N or name CA or n \ ame C or name O or name CB or name CG1 or name CG2)) or (resid 577 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name NE or nam \ e CZ or name NH1 or name NH2)) or (resid 578 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name OD2)) or (resid 579 and (name \ N or name CA or name C or name O or name CB or name CG or name CD )) or (resid 5 \ 80 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name OE1 or name NE2)) or (resid 581 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 582 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 583 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name OE2)) or (resid 584 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 585 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 586 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 587 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 588 and (name N or name CA o \ r name C or name O or name CB or name OG1 or name CG2)) or (resid 589 and (name \ N or name CA or name C or name O or name CB or name CG or name CD )) or (resid 5 \ 90 and (name N or name CA or name C or name O or name CB or name SG )) or (resid \ 591 and (name N or name CA or name C or name O or name CB or name OG )) or (res \ id 592 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 593 through 594 \ and (name N or name CA or name C or name O )) or (resid 595 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 596 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 597 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or ( \ resid 598 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2 or name CD1)) or (resid 599 and (name N or name CA or name C or name O o \ r name CB or name OG1 or name CG2)) or (resid 600 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 601 and (name N or na \ me CA or name C or name O )) or (resid 602 and (name N or name CA or name C or n \ ame O or name CB or name OG1 or name CG2)) or (resid 603 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 60 \ 4 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2) \ ) or (resid 605 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 606 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 607 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 608 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 609 and (name N or name CA or name C or name O or name CB )) or (resid \ 610 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 611 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 612 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or n \ ame CZ or name OH )) or (resid 613 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name OE1 or name NE2)) or (resid 614 and (name \ N or name CA or name C or name O )) or (resid 615 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 616 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or ( \ resid 617 and (name N or name CA or name C or name O or name CB or name SG )) or \ (resid 618 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 619 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name OE2)) or (resid 620 and (name N or nam \ e CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 641 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 642 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2)) or (resid 643 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ ) \ ) or (resid 644 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name OE1 or name NE2)) or (resid 645 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 646 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name NE or name \ CZ or name NH1 or name NH2)) or (resid 647 and (name N or name CA or name C or \ name O or name CB )) or (resid 648 and (name N or name CA or name C or name O )) \ or (resid 649 and (name N or name CA or name C or name O or name CB or name SG \ )) or (resid 650 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or (resid 651 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 652 and (name N \ or name CA or name C or name O )) or (resid 653 and (name N or name CA or name C \ or name O or name CB )) or (resid 654 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 655 and ( \ name N or name CA or name C or name O or name CB or name CG or name ND1 or name \ CD2 or name CE1 or name NE2)) or (resid 656 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 657 through 658 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 659 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 660 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (r \ esid 661 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD or name OE1 or name OE2)) or (resid 662 and (name N or name CA or name C or \ name O or name CB or name SG )) or (resid 663 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name OD2)) or (resid 664 and (nam \ e N or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD \ 1)) or (resid 665 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 666 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2 or name CD1)) or (resid 667 and (name N or name CA \ or name C or name O )) or (resid 668 and (name N or name CA or name C or name O \ or name CB )) or (resid 669 and (name N or name CA or name C or name O )) or (re \ sid 670 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2 or name CD1)) or (resid 671 and (name N or name CA or name C or name O or \ name CB or name SG )) or (resid 672 and (name N or name CA or name C or name O o \ r name CB )) or (resid 673 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 674 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name \ OH )) or (resid 675 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD or name OE1 or name NE2)) or (resid 676 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 689 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 690 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 691 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 692 through 693 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or 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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)) 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\ 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 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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 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(name N or name CA or name C or name O or name CB or \ name CG or name CD or 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 860 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 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 name CE1 or name CE2 or name CZ )) or \ (resid 862 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 863 and (name N or name CA or name C or name O ) \ ) or (resid 864 and (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 865 and (name N or name CA or name C or nam \ e O or name CB or name OG1 or name CG2)) or (resid 866 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2)) or (resid 867 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 868 through 869 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 870 through 871 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 872 and \ (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or ( \ resid 873 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 874 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 875 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 876 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 877 and (name N or name CA or name C or nam \ e O or name CB )) or (resid 878 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 879 and (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 880 and (name N or name \ CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 881 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 882 and \ (name N or name CA or name C or name O or name CB )) or (resid 883 through 884 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 885 and (name N or name CA or name C or name O or name CB )) \ or (resid 886 and (name N or name CA or name C or name O )) 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 (r \ esid 888 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 889 and (name N or name CA or name C or name O or \ name CB or name OG1 or name CG2)) or (resid 890 and (name N or name CA or name \ C or name O or name CB or name OG )) or (resid 891 and (name N or name CA or nam \ e C or name O )) or (resid 892 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 893 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 894 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 895 and (name N or name CA or name C or n \ ame O )) or (resid 896 and (name N or name CA or name C or name O or name CB )) \ or (resid 897 and (name N or name CA or name C or name O )) or (resid 898 throug \ h 899 and (name N or name CA or name C or name O or name CB )) or (resid 900 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2)) or (resid 901 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 902 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 \ 903 and (name N or name CA or name C or name O or name CB or name CG or name CD \ )) or (resid 904 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 905 an \ d (name N or name CA or name C or name O or name CB )) or (resid 906 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 907 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 908 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 909 and (na \ me N or name CA or name C or name O or name CB )) or (resid 910 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 911 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 912 and (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 913 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 914 and (name N or name CA or name C or name \ O )) or (resid 915 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 916 and (name N or name CA or name C o \ r name O )) or (resid 917 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2)) or (resid 918 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 919 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 920 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 921 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2)) 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 (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 924 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 925 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 926 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 9 \ 27 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 928 and (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 929 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 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 CG or name OD1 or \ name ND2)) or (resid 932 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 933 and (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 934 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 935 and (name N o \ r name CA or name C or name O or name CB or name OG )) or (resid 936 and (name N \ or name CA or name C or name O or name CB )) or (resid 937 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 938 and (name N or name CA or name C or name O )) or (resid 939 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 940 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 941 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 \ 42 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 943 and (name N or name CA or name C or name O or name C \ B or name OG )) or (resid 944 and (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 945 through 946 and (name N o \ r name CA or name C or name O or name CB or name OG )) or (resid 947 and (name N \ or name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 9 \ 48 and (name N or name CA or name C or name O or name CB )) or (resid 949 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 950 and \ (name N or name CA or name C or name O or name CB )) or (resid 951 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 952 and (name N or name CA or name C or name O )) or (resid 953 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 954 and (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 955 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 956 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 957 through 958 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 959 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 \ 960 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 961 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 962 and (name N or \ name CA or name C or name O or name CB )) or (resid 963 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 964 and (name N or name CA or name C or name O or name CB )) or (resid 9 \ 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 (resid 966 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 967 and (name N or name CA or n \ ame C or name O or name CB or name OG1 or name CG2)) or (resid 968 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 969 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2)) or (resid 970 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 971 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 972 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 973 through 974 and (name N or name CA or \ name C or name O or name CB or name OG )) or (resid 975 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 976 \ and (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 977 and (name N or nam \ e CA or name C or name O )) or (resid 978 and (name N or name CA or name C or na \ me O or name CB )) or (resid 979 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 980 through 981 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 982 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 983 and (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 984 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 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 98 \ 6 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 987 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 988 and (name N or name CA or n \ ame C or name O or name CB or name OG )) or (resid 989 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 990 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 991 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 \ 92 through 993 and (name N or name CA or name C or name O or name CB or name CG \ or name CD )) or (resid 994 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 995 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 996 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 997 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2)) or (resid 998 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 999 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 1000 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 1001 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 1002 and (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 1003 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 1004 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 1005 \ and (name N or name CA or name C or name O )) or (resid 1006 and (name N or nam \ e 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 1007 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD1 or name CD2)) or (resid 1008 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name OE1 or na \ me NE2)) or (resid 1009 and (name N or name CA or name C or name O or name CB or \ name OG )) or (resid 1010 and (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 1011 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 1012 and (name N or name CA or name C or name O or name CB or name OG1 or n \ ame CG2)) or (resid 1013 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 name OH \ )) or (resid 1014 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 1015 and (name N or name CA or name C or name O or n \ ame CB or name OG1 or name CG2)) or (resid 1016 through 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 NE2 \ )) or (resid 1018 and (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 1019 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 1020 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 1021 through 1022 and (name N or na \ me CA or name C or name O or name CB )) or (resid 1023 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 1024 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 1025 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 1026 and (name N or name CA or name C or name O or name CB )) or (r \ esid 1027 and (name N or name CA or name C or name O or name CB or name OG )) or \ (resid 1028 and (name N or name CA or name C or name O or name CB )) or (resid \ 1029 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 1030 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 (resid 1031 through 1032 and (name \ N or name CA or name C or name O or name CB )) or (resid 1033 and (name N or nam \ e CA or name C or name O or name CB or name OG1 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 CD or name \ CE or name NZ )) or (resid 1035 and (name N or name CA or name C or name O or n \ ame CB or name CG or name SD or name CE )) or (resid 1036 and (name N or name CA \ or name C or name O or name CB or name OG )) or (resid 1037 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 1038 and (name N or name CA or name C or name O or name CB or name \ SG )) or (resid 1039 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2)) or (resid 1040 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 1041 and (name N or nam \ e CA or name C or name O )) or (resid 1042 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 1043 \ and (name N or name CA or name C or name O or name CB or name OG )) or (resid 10 \ 44 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 1045 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 1046 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 1047 and (name N or name CA or name C or name O or n \ ame CB or name CG or name OD1 or name OD2)) or (resid 1048 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 1049 and (name N or name CA or name C or nam \ e O or name CB or name SG )) or (resid 1050 and (name N or name CA or name C or \ name O )) or (resid 1051 and (name N or name CA or name C or name O or name CB o \ r name CG or name CD or name CE or name NZ )) or (resid 1052 and (name N or name \ CA or name C or name O )) or (resid 1053 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or na \ me CZ or name OH )) or (resid 1054 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 \ 1055 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 1056 and (name N or name CA or name C or name O or nam \ e CB or name CG or name SD or name CE )) or (resid 1057 and (name N or name CA o \ r name C or name O or name CB or name OG )) or (resid 1058 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 1059 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD )) or (resid 1060 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 1061 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 1062 and (name N or name CA or name C or name O or name CB )) or (resi \ d 1063 and (name N or name CA or name C or name O or name CB or name CG or name \ CD )) or (resid 1064 and (name N or name CA or name C or name O or name CB or na \ me CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 1065 and (name \ N or name CA or name C or name O )) or (resid 1066 through 1067 and (name N or \ name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 1068 \ and (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 1069 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 (res \ id 1070 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 1071 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2)) or (resid 1072 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 1073 and (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 1074 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) \ or (resid 1075 and (name N or name CA or name C or name O or name CB or name CG \ or name CD )) or (resid 1076 and (name N or name CA or name C or name O or name \ CB )) or (resid 1077 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 1078 and (name N or name C \ A or name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) \ or (resid 1079 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 1080 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 1081 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 1082 through 1083 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 1084 and (name N or name CA or name C or name O or name CB )) or (resid 1085 \ and (name N or name CA or name C or name O or name CB or name CG or name CD )) o \ r (resid 1086 and (name N or name CA or name C or name O or name CB )) or (resid \ 1087 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 1088 and (name N or name CA or name C or name O or n \ ame CB or name SG )) or (resid 1089 and (name N or name CA or name C or name O o \ r name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid \ 1090 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 1091 and (name N or name CA or name C or name O )) 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 CE or name NZ )) or (resid 1093 and (name N or name CA or name \ C or name O or name CB )) or (resid 1094 and (name N or name CA or name C or nam \ e O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or ( \ resid 1095 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 name CE1 or name CE2 or name CZ )) or (resid 1096 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 1097 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 1098 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 1099 and (name N or name CA or name C or name O )) or (resid 1 \ 100 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 1101 and (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 1102 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) \ or (resid 1103 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 1104 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 1105 and (name N or name CA or name C or \ name O )) or (resid 1106 and (name N or name CA or name C or name O or name CB \ or name OG1 or name CG2)) or (resid 1107 and (name N or name CA or name C or nam \ e O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or ( \ resid 1108 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 name NE1 or name CE2 or name CE3 or name CZ2 or name CZ3 \ or name CH2)) 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 name CD2 or name CE1 or name CE2 or name CZ )) or ( \ resid 1110 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2)) or (resid 1111 and (name N or name CA or name C or name O or name CB \ or name OG1 or name CG2)) or (resid 1112 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 1113 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 1114 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 11 \ 15 and (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 1116 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or nam \ e CE1 or name CE2 or name CZ or name OH )) or (resid 1117 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 1118 and (name N or name CA or name C or name O or name CB or name CG \ or name CD )) or (resid 1119 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 1120 through 1121 a \ nd (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 1122 through 1123 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 1124 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 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 name O or name CB \ or name OG1 or name CG2)) or (resid 1127 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or nam \ e CZ )) or (resid 1128 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2)) or (resid 1129 and (name N or name CA or name C or name O \ or name CB or name OG )) or (resid 1130 and (name N or name CA or name C or nam \ e O )) or (resid 1131 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 1132 and (name N or name CA or name C \ or name O or name CB or name SG )) or (resid 1133 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 1134 thr \ ough 1135 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2)) or (resid 1136 and (name N or name CA or name C or name O or name CB o \ r name CG1 or name CG2 or name CD1)) or (resid 1137 and (name N or name CA or na \ me C or name O )) or (resid 1138 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 1139 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 1140 throu \ gh 1141 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 1142 and (name N or name CA or name C or name O or \ name CB or name OG1 or name CG2)) or (resid 1143 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2)) or (resid 1144 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 1145 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 11 \ 46 and (name N or name CA or name C or name O or name CB or name CG or name CD ) \ ) or (resid 1147 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 1148 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 1149 \ and (name N or name CA or name C or name O or name CB or name CG or name CD )) o \ r (resid 1150 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 1151 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 1152 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 1153 and (name N or name CA or name C or name O or name CB or \ name OG )))) 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: 2.830 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.290 Extract box with map and model: 0.670 Check model and map are aligned: 0.120 Set scattering table: 0.120 Process input model: 43.350 Find NCS groups from input model: 1.110 Set up NCS constraints: 0.090 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:1.390 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 49.990 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6146 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 0.166 30643 Z= 0.113 Angle : 0.409 5.604 41702 Z= 0.239 Chirality : 0.040 0.147 4647 Planarity : 0.002 0.037 5403 Dihedral : 7.173 79.563 10987 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 12.92 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.31 % Favored : 95.66 % Rotamer: Outliers : 0.00 % Allowed : 0.03 % Favored : 99.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.90 (0.11), residues: 3757 helix: -1.99 (0.13), residues: 953 sheet: -0.68 (0.15), residues: 737 loop : -1.03 (0.12), residues: 2067 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D1107 TYR 0.014 0.001 TYR B 145 PHE 0.015 0.001 PHE D1089 TRP 0.015 0.001 TRP D 436 HIS 0.002 0.000 HIS C 535 Details of bonding type rmsd covalent geometry : bond 0.00226 (30601) covalent geometry : angle 0.40815 (41618) SS BOND : bond 0.00139 ( 42) SS BOND : angle 0.75669 ( 84) hydrogen bonds : bond 0.26947 ( 1157) hydrogen bonds : angle 9.48711 ( 3261) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1018 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1018 time to evaluate : 1.282 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: D 55 PHE cc_start: 0.3701 (m-10) cc_final: 0.3452 (m-10) REVERT: D 177 MET cc_start: 0.0971 (tpp) cc_final: 0.0332 (mtp) REVERT: D 574 ASP cc_start: 0.6130 (p0) cc_final: 0.5640 (p0) REVERT: D 732 THR cc_start: 0.8572 (m) cc_final: 0.8363 (p) REVERT: D 882 ILE cc_start: 0.7615 (mt) cc_final: 0.7402 (mt) REVERT: D 967 SER cc_start: 0.8645 (p) cc_final: 0.8323 (t) REVERT: C 117 ASN cc_start: 0.6961 (m-40) cc_final: 0.6696 (p0) REVERT: C 376 MET cc_start: 0.4527 (mtp) cc_final: 0.3768 (ttp) REVERT: A 177 MET cc_start: 0.0563 (ttp) cc_final: -0.0462 (mmt) REVERT: A 716 THR cc_start: 0.9049 (p) cc_final: 0.8732 (t) REVERT: A 740 MET cc_start: 0.6743 (mmm) cc_final: 0.6443 (mmt) REVERT: A 777 ASN cc_start: 0.9005 (m-40) cc_final: 0.8752 (m110) REVERT: A 864 LEU cc_start: 0.8212 (tp) cc_final: 0.7849 (tp) REVERT: A 1123 SER cc_start: 0.7246 (t) cc_final: 0.6900 (t) REVERT: B 406 GLU cc_start: -0.0663 (mt-10) cc_final: -0.1045 (mt-10) REVERT: B 541 PHE cc_start: 0.6672 (p90) cc_final: 0.6472 (p90) REVERT: B 708 SER cc_start: 0.7909 (p) cc_final: 0.7559 (m) REVERT: B 889 THR cc_start: 0.8289 (p) cc_final: 0.8021 (p) outliers start: 0 outliers final: 0 residues processed: 1018 average time/residue: 0.3652 time to fit residues: 573.3702 Evaluate side-chains 534 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 534 time to evaluate : 1.381 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 197 optimal weight: 9.9990 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 3.9990 chunk 132 optimal weight: 10.0000 chunk 261 optimal weight: 3.9990 chunk 248 optimal weight: 1.9990 chunk 207 optimal weight: 10.0000 chunk 155 optimal weight: 30.0000 chunk 244 optimal weight: 2.9990 chunk 183 optimal weight: 3.9990 chunk 298 optimal weight: 4.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 134 GLN D 137 ASN ** D 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 343 ASN D 394 ASN ** D 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 498 GLN ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 913 GLN ** D 949 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 978 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1010 GLN D1106 GLN ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 34 HIS ** C 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 330 ASN C 380 GLN C 401 HIS C 417 HIS C 442 GLN C 526 GLN ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 856 ASN ** A 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 965 GLN A1010 GLN ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 907 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 920 ASN B 971 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4331 r_free = 0.4331 target = 0.151058 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3766 r_free = 0.3766 target = 0.118389 restraints weight = 234234.956| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.121777 restraints weight = 101222.414| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3849 r_free = 0.3849 target = 0.122645 restraints weight = 55296.795| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3865 r_free = 0.3865 target = 0.123470 restraints weight = 38421.033| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.123595 restraints weight = 32789.723| |-----------------------------------------------------------------------------| r_work (final): 0.3844 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6971 moved from start: 0.4470 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.096 30643 Z= 0.259 Angle : 0.666 9.997 41702 Z= 0.358 Chirality : 0.045 0.200 4647 Planarity : 0.005 0.067 5403 Dihedral : 3.906 20.699 4071 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 24.51 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.71 % Favored : 97.23 % Rotamer: Outliers : 3.07 % Allowed : 10.18 % Favored : 86.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.69 (0.12), residues: 3757 helix: 0.22 (0.15), residues: 997 sheet: -0.43 (0.16), residues: 743 loop : -0.75 (0.12), residues: 2017 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG D 237 TYR 0.021 0.002 TYR B 365 PHE 0.031 0.002 PHE A 565 TRP 0.025 0.002 TRP C 302 HIS 0.007 0.001 HIS B1089 Details of bonding type rmsd covalent geometry : bond 0.00552 (30601) covalent geometry : angle 0.66039 (41618) SS BOND : bond 0.01114 ( 42) SS BOND : angle 2.09856 ( 84) hydrogen bonds : bond 0.05496 ( 1157) hydrogen bonds : angle 6.42181 ( 3261) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 623 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 521 time to evaluate : 1.359 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: D 562 PHE cc_start: 0.7758 (p90) cc_final: 0.7292 (p90) REVERT: D 574 ASP cc_start: 0.8153 (p0) cc_final: 0.7659 (p0) REVERT: D 761 THR cc_start: 0.8382 (OUTLIER) cc_final: 0.8086 (t) REVERT: D 954 GLN cc_start: 0.8916 (tp40) cc_final: 0.8515 (tm-30) REVERT: D 975 SER cc_start: 0.8409 (OUTLIER) cc_final: 0.7716 (m) REVERT: D 1029 MET cc_start: 0.8852 (tpp) cc_final: 0.8609 (tpp) REVERT: D 1045 LYS cc_start: 0.9015 (mmtt) cc_final: 0.8665 (mtpt) REVERT: C 117 ASN cc_start: 0.7392 (m-40) cc_final: 0.6800 (p0) REVERT: C 446 ILE cc_start: 0.5701 (mt) cc_final: 0.5307 (mt) REVERT: C 455 MET cc_start: 0.3464 (tpt) cc_final: 0.3034 (tpt) REVERT: A 177 MET cc_start: 0.0048 (ttp) cc_final: -0.1339 (mmt) REVERT: A 360 ASN cc_start: 0.7085 (t0) cc_final: 0.6682 (m-40) REVERT: A 671 CYS cc_start: 0.3568 (m) cc_final: 0.3014 (m) REVERT: A 716 THR cc_start: 0.9405 (p) cc_final: 0.9172 (t) REVERT: A 864 LEU cc_start: 0.8728 (tp) cc_final: 0.8362 (tp) REVERT: A 904 TYR cc_start: 0.7551 (t80) cc_final: 0.7074 (t80) REVERT: A 925 ASN cc_start: 0.8615 (m-40) cc_final: 0.8240 (m110) REVERT: A 954 GLN cc_start: 0.8983 (tp40) cc_final: 0.8263 (tm-30) REVERT: A 990 GLU cc_start: 0.8420 (pp20) cc_final: 0.8216 (pp20) REVERT: B 816 SER cc_start: 0.8142 (p) cc_final: 0.6819 (p) REVERT: B 819 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7462 (mp0) REVERT: B 959 ASN cc_start: 0.9150 (t0) cc_final: 0.8864 (t0) outliers start: 102 outliers final: 78 residues processed: 582 average time/residue: 0.3357 time to fit residues: 311.7491 Evaluate side-chains 486 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 406 time to evaluate : 1.381 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 106 PHE Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 223 LEU Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 323 THR Chi-restraints excluded: chain D residue 517 LEU Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 552 LEU Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 664 ILE Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 761 THR Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 866 THR Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 966 LEU Chi-restraints excluded: chain D residue 975 SER Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1034 LEU Chi-restraints excluded: chain D residue 1096 VAL Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain C residue 59 VAL Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 243 TYR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 475 LYS Chi-restraints excluded: chain C residue 505 HIS Chi-restraints excluded: chain C residue 540 HIS Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 662 CYS Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 884 SER Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 955 ASN Chi-restraints excluded: chain A residue 1003 SER Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain B residue 30 ASN Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 666 ILE Chi-restraints excluded: chain B residue 693 ILE Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 730 SER Chi-restraints excluded: chain B residue 778 THR Chi-restraints excluded: chain B residue 864 LEU Chi-restraints excluded: chain B residue 920 ASN Chi-restraints excluded: chain B residue 922 LEU Chi-restraints excluded: chain B residue 928 LEU Chi-restraints excluded: chain B residue 1002 LEU Chi-restraints excluded: chain B residue 1003 ILE Chi-restraints excluded: chain B residue 1056 MET Chi-restraints excluded: chain B residue 1057 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 107 optimal weight: 7.9990 chunk 303 optimal weight: 9.9990 chunk 290 optimal weight: 3.9990 chunk 275 optimal weight: 4.9990 chunk 225 optimal weight: 0.1980 chunk 145 optimal weight: 30.0000 chunk 21 optimal weight: 7.9990 chunk 280 optimal weight: 9.9990 chunk 219 optimal weight: 5.9990 chunk 229 optimal weight: 4.9990 chunk 331 optimal weight: 0.9980 overall best weight: 3.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 343 ASN ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 474 GLN D 519 HIS D 675 GLN D 709 ASN D 762 GLN ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 895 GLN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 920 GLN D1005 GLN ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 241 HIS C 330 ASN C 373 HIS C 524 GLN ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 580 GLN ** A 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 30 ASN ** B 907 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4264 r_free = 0.4264 target = 0.146892 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.114074 restraints weight = 230876.380| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3755 r_free = 0.3755 target = 0.117248 restraints weight = 101249.887| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.117973 restraints weight = 57356.288| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3777 r_free = 0.3777 target = 0.118777 restraints weight = 38459.458| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.118862 restraints weight = 33220.854| |-----------------------------------------------------------------------------| r_work (final): 0.3757 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7130 moved from start: 0.5728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.111 30643 Z= 0.214 Angle : 0.595 15.360 41702 Z= 0.318 Chirality : 0.043 0.205 4647 Planarity : 0.004 0.047 5403 Dihedral : 4.099 37.925 4071 Min Nonbonded Distance : 2.273 Molprobity Statistics. All-atom Clashscore : 25.96 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.91 % Favored : 96.06 % Rotamer: Outliers : 3.97 % Allowed : 10.51 % Favored : 85.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.50 (0.13), residues: 3757 helix: 0.74 (0.16), residues: 1012 sheet: -0.42 (0.17), residues: 732 loop : -0.82 (0.13), residues: 2013 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG B 457 TYR 0.023 0.002 TYR B 707 PHE 0.020 0.002 PHE B 306 TRP 0.013 0.002 TRP D 886 HIS 0.010 0.001 HIS B1107 Details of bonding type rmsd covalent geometry : bond 0.00467 (30601) covalent geometry : angle 0.58580 (41618) SS BOND : bond 0.00327 ( 42) SS BOND : angle 2.42223 ( 84) hydrogen bonds : bond 0.05154 ( 1157) hydrogen bonds : angle 5.84619 ( 3261) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 549 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 132 poor density : 417 time to evaluate : 1.383 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: D 177 MET cc_start: 0.1397 (mtp) cc_final: 0.1050 (mtt) REVERT: D 229 LEU cc_start: 0.6706 (mt) cc_final: 0.6414 (tp) REVERT: D 675 GLN cc_start: 0.8987 (OUTLIER) cc_final: 0.8323 (pp30) REVERT: D 755 GLN cc_start: 0.8597 (mp10) cc_final: 0.8324 (mp10) REVERT: D 761 THR cc_start: 0.8408 (OUTLIER) cc_final: 0.8185 (t) REVERT: D 821 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8772 (tp) REVERT: D 954 GLN cc_start: 0.9012 (tp40) cc_final: 0.8696 (tm-30) REVERT: D 975 SER cc_start: 0.8566 (OUTLIER) cc_final: 0.7916 (m) REVERT: D 1029 MET cc_start: 0.9012 (tpp) cc_final: 0.8722 (tpp) REVERT: D 1127 ASP cc_start: 0.8547 (OUTLIER) cc_final: 0.8306 (p0) REVERT: C 117 ASN cc_start: 0.7268 (m-40) cc_final: 0.6593 (p0) REVERT: C 455 MET cc_start: 0.3302 (tpt) cc_final: 0.2675 (tpt) REVERT: C 480 MET cc_start: 0.5418 (mmm) cc_final: 0.5161 (mmt) REVERT: A 177 MET cc_start: 0.0412 (ttp) cc_final: -0.1095 (mmt) REVERT: A 697 MET cc_start: 0.7648 (mtp) cc_final: 0.7303 (mtp) REVERT: A 762 GLN cc_start: 0.8798 (tt0) cc_final: 0.8555 (tp40) REVERT: A 864 LEU cc_start: 0.8967 (tp) cc_final: 0.8597 (tp) REVERT: A 954 GLN cc_start: 0.8970 (tp40) cc_final: 0.8235 (tm-30) REVERT: B 81 ASN cc_start: 0.7043 (t0) cc_final: 0.6552 (t0) REVERT: B 816 SER cc_start: 0.8227 (p) cc_final: 0.7719 (p) REVERT: B 908 MET cc_start: 0.9446 (tpp) cc_final: 0.9189 (tpp) REVERT: B 970 LYS cc_start: 0.9231 (tppt) cc_final: 0.8851 (mmmt) REVERT: B 1035 MET cc_start: 0.9217 (tpp) cc_final: 0.8988 (tpp) outliers start: 132 outliers final: 100 residues processed: 508 average time/residue: 0.3098 time to fit residues: 257.9704 Evaluate side-chains 459 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 354 time to evaluate : 1.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 49 HIS Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 106 PHE Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 223 LEU Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 323 THR Chi-restraints excluded: chain D residue 513 LEU Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 544 ASN Chi-restraints excluded: chain D residue 565 PHE Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 586 ASP Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 675 GLN Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 730 SER Chi-restraints excluded: chain D residue 732 THR Chi-restraints excluded: chain D residue 736 VAL Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 751 ASN Chi-restraints excluded: chain D residue 761 THR Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 820 ASP Chi-restraints excluded: chain D residue 821 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 866 THR Chi-restraints excluded: chain D residue 874 THR Chi-restraints excluded: chain D residue 912 THR Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 959 LEU Chi-restraints excluded: chain D residue 975 SER Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1034 LEU Chi-restraints excluded: chain D residue 1051 SER 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 1122 VAL Chi-restraints excluded: chain D residue 1127 ASP Chi-restraints excluded: chain C residue 59 VAL Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 243 TYR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 662 CYS Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 955 ASN Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain A residue 1134 ASN Chi-restraints excluded: chain B residue 30 ASN Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 196 ASN Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 297 SER Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 664 ILE Chi-restraints excluded: chain B residue 666 ILE Chi-restraints excluded: chain B residue 693 ILE Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 730 SER Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 778 THR Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain B residue 864 LEU Chi-restraints excluded: chain B residue 922 LEU Chi-restraints excluded: chain B residue 928 LEU Chi-restraints excluded: chain B residue 1002 LEU Chi-restraints excluded: chain B residue 1003 ILE Chi-restraints excluded: chain B residue 1004 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 203 optimal weight: 9.9990 chunk 238 optimal weight: 0.7980 chunk 368 optimal weight: 0.8980 chunk 366 optimal weight: 3.9990 chunk 286 optimal weight: 9.9990 chunk 163 optimal weight: 10.0000 chunk 327 optimal weight: 2.9990 chunk 147 optimal weight: 2.9990 chunk 175 optimal weight: 10.0000 chunk 46 optimal weight: 9.9990 chunk 191 optimal weight: 0.9980 overall best weight: 1.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 414 GLN ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 437 ASN D 542 ASN D 675 GLN ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 895 GLN D 920 GLN ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 HIS C 524 GLN ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 755 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 ASN A 787 GLN ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 907 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4256 r_free = 0.4256 target = 0.146937 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3672 r_free = 0.3672 target = 0.114113 restraints weight = 232338.729| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.117393 restraints weight = 101545.602| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3746 r_free = 0.3746 target = 0.117851 restraints weight = 54128.948| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.118360 restraints weight = 41261.585| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.118651 restraints weight = 36745.239| |-----------------------------------------------------------------------------| r_work (final): 0.3744 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7149 moved from start: 0.6111 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 30643 Z= 0.142 Angle : 0.508 9.855 41702 Z= 0.269 Chirality : 0.042 0.173 4647 Planarity : 0.004 0.046 5403 Dihedral : 3.920 30.066 4071 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 24.01 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.30 % Favored : 96.65 % Rotamer: Outliers : 3.52 % Allowed : 11.95 % Favored : 84.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.35 (0.13), residues: 3757 helix: 1.03 (0.16), residues: 1018 sheet: -0.41 (0.17), residues: 741 loop : -0.79 (0.13), residues: 1998 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG D 102 TYR 0.015 0.001 TYR D1138 PHE 0.022 0.001 PHE B 92 TRP 0.019 0.001 TRP D 64 HIS 0.009 0.001 HIS A 49 Details of bonding type rmsd covalent geometry : bond 0.00309 (30601) covalent geometry : angle 0.50097 (41618) SS BOND : bond 0.00335 ( 42) SS BOND : angle 1.97474 ( 84) hydrogen bonds : bond 0.04306 ( 1157) hydrogen bonds : angle 5.50493 ( 3261) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 514 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 117 poor density : 397 time to evaluate : 1.457 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: D 229 LEU cc_start: 0.6889 (mt) cc_final: 0.6651 (mp) REVERT: D 675 GLN cc_start: 0.9022 (OUTLIER) cc_final: 0.8227 (pp30) REVERT: D 755 GLN cc_start: 0.8696 (mp10) cc_final: 0.8466 (mp10) REVERT: D 761 THR cc_start: 0.8309 (OUTLIER) cc_final: 0.8057 (t) REVERT: D 821 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8728 (tp) REVERT: D 954 GLN cc_start: 0.8968 (tp40) cc_final: 0.8692 (tm-30) REVERT: D 975 SER cc_start: 0.8552 (OUTLIER) cc_final: 0.7881 (m) REVERT: D 1029 MET cc_start: 0.9009 (tpp) cc_final: 0.8627 (tpp) REVERT: C 117 ASN cc_start: 0.7125 (m-40) cc_final: 0.6454 (p0) REVERT: A 177 MET cc_start: 0.0249 (ttp) cc_final: -0.1236 (mmt) REVERT: A 762 GLN cc_start: 0.8775 (tt0) cc_final: 0.8483 (tp40) REVERT: A 954 GLN cc_start: 0.8933 (tp40) cc_final: 0.8263 (tm-30) REVERT: B 177 MET cc_start: 0.2454 (ttm) cc_final: 0.1254 (mtp) REVERT: B 698 SER cc_start: 0.8364 (t) cc_final: 0.7988 (p) REVERT: B 970 LYS cc_start: 0.9237 (tppt) cc_final: 0.8845 (mmmt) outliers start: 117 outliers final: 94 residues processed: 471 average time/residue: 0.3186 time to fit residues: 248.1280 Evaluate side-chains 446 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 348 time to evaluate : 1.387 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 106 PHE Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 544 ASN Chi-restraints excluded: chain D residue 565 PHE Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 664 ILE Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 675 GLN Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 730 SER Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 751 ASN Chi-restraints excluded: chain D residue 761 THR Chi-restraints excluded: chain D residue 763 LEU Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 820 ASP Chi-restraints excluded: chain D residue 821 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 866 THR Chi-restraints excluded: chain D residue 874 THR Chi-restraints excluded: chain D residue 920 GLN Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 959 LEU Chi-restraints excluded: chain D residue 975 SER Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1034 LEU Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain D residue 1096 VAL Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 232 GLU Chi-restraints excluded: chain C residue 243 TYR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 315 PHE Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 105 ILE Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 955 ASN Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1003 SER Chi-restraints excluded: chain A residue 1021 SER Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 30 ASN Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 664 ILE Chi-restraints excluded: chain B residue 666 ILE Chi-restraints excluded: chain B residue 693 ILE Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 778 THR Chi-restraints excluded: chain B residue 819 GLU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain B residue 864 LEU Chi-restraints excluded: chain B residue 928 LEU Chi-restraints excluded: chain B residue 1002 LEU Chi-restraints excluded: chain B residue 1004 THR Chi-restraints excluded: chain B residue 1111 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 92 optimal weight: 3.9990 chunk 99 optimal weight: 6.9990 chunk 349 optimal weight: 0.7980 chunk 234 optimal weight: 0.8980 chunk 15 optimal weight: 8.9990 chunk 156 optimal weight: 8.9990 chunk 86 optimal weight: 3.9990 chunk 180 optimal weight: 8.9990 chunk 23 optimal weight: 8.9990 chunk 227 optimal weight: 0.9980 chunk 225 optimal weight: 0.9990 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 655 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 675 GLN ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 HIS ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 755 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 787 GLN ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 641 ASN B1060 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4250 r_free = 0.4250 target = 0.146402 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3665 r_free = 0.3665 target = 0.113628 restraints weight = 232321.780| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.116769 restraints weight = 101201.696| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3741 r_free = 0.3741 target = 0.117375 restraints weight = 57263.021| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3759 r_free = 0.3759 target = 0.118238 restraints weight = 39892.905| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3760 r_free = 0.3760 target = 0.118334 restraints weight = 33541.969| |-----------------------------------------------------------------------------| r_work (final): 0.3740 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7160 moved from start: 0.6364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 30643 Z= 0.129 Angle : 0.489 9.023 41702 Z= 0.258 Chirality : 0.041 0.192 4647 Planarity : 0.003 0.052 5403 Dihedral : 3.853 33.535 4071 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 24.24 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.65 % Favored : 96.30 % Rotamer: Outliers : 3.31 % Allowed : 12.56 % Favored : 84.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.25 (0.13), residues: 3757 helix: 1.25 (0.16), residues: 1010 sheet: -0.39 (0.17), residues: 742 loop : -0.79 (0.13), residues: 2005 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG D 102 TYR 0.017 0.001 TYR A 904 PHE 0.022 0.001 PHE B 92 TRP 0.019 0.001 TRP D 64 HIS 0.006 0.001 HIS A 49 Details of bonding type rmsd covalent geometry : bond 0.00283 (30601) covalent geometry : angle 0.48292 (41618) SS BOND : bond 0.00283 ( 42) SS BOND : angle 1.79957 ( 84) hydrogen bonds : bond 0.04140 ( 1157) hydrogen bonds : angle 5.31919 ( 3261) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 480 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 370 time to evaluate : 1.478 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: D 168 PHE cc_start: 0.7365 (t80) cc_final: 0.7131 (t80) REVERT: D 675 GLN cc_start: 0.9082 (OUTLIER) cc_final: 0.8142 (pp30) REVERT: D 755 GLN cc_start: 0.8685 (mp10) cc_final: 0.8452 (mp10) REVERT: D 761 THR cc_start: 0.8260 (OUTLIER) cc_final: 0.8015 (t) REVERT: D 821 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8647 (tt) REVERT: D 954 GLN cc_start: 0.8955 (tp40) cc_final: 0.8697 (tm-30) REVERT: D 970 PHE cc_start: 0.8979 (m-80) cc_final: 0.8500 (m-80) REVERT: D 975 SER cc_start: 0.8587 (OUTLIER) cc_final: 0.7818 (m) REVERT: D 1029 MET cc_start: 0.9055 (tpp) cc_final: 0.8680 (tpp) REVERT: C 117 ASN cc_start: 0.7226 (m-40) cc_final: 0.6467 (p0) REVERT: C 231 GLU cc_start: 0.7694 (mt-10) cc_final: 0.7430 (mm-30) REVERT: A 177 MET cc_start: 0.0305 (ttp) cc_final: -0.1182 (mmt) REVERT: A 762 GLN cc_start: 0.8700 (tt0) cc_final: 0.8421 (tp40) REVERT: A 954 GLN cc_start: 0.8908 (tp40) cc_final: 0.8268 (tm-30) REVERT: B 51 THR cc_start: 0.7825 (m) cc_final: 0.7516 (t) REVERT: B 177 MET cc_start: 0.2387 (ttm) cc_final: 0.1232 (mtp) REVERT: B 303 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8723 (mp) REVERT: B 698 SER cc_start: 0.8412 (t) cc_final: 0.8059 (p) REVERT: B 908 MET cc_start: 0.9310 (tpp) cc_final: 0.9053 (tpp) REVERT: B 970 LYS cc_start: 0.9229 (tppt) cc_final: 0.8834 (mmmt) outliers start: 110 outliers final: 86 residues processed: 447 average time/residue: 0.3120 time to fit residues: 231.3869 Evaluate side-chains 430 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 339 time to evaluate : 1.490 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 87 ASN Chi-restraints excluded: chain D residue 106 PHE Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 544 ASN Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 552 LEU Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 664 ILE Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 675 GLN Chi-restraints excluded: chain D residue 697 MET Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 730 SER Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 751 ASN Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 760 CYS Chi-restraints excluded: chain D residue 761 THR Chi-restraints excluded: chain D residue 763 LEU Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 820 ASP Chi-restraints excluded: chain D residue 821 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 975 SER Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain D residue 1096 VAL Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 232 GLU Chi-restraints excluded: chain C residue 243 TYR Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 79 PHE Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 617 CYS Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 955 ASN Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1003 SER Chi-restraints excluded: chain A residue 1021 SER Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 641 ASN Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 666 ILE Chi-restraints excluded: chain B residue 693 ILE Chi-restraints excluded: chain B residue 730 SER Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 778 THR Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain B residue 864 LEU Chi-restraints excluded: chain B residue 928 LEU Chi-restraints excluded: chain B residue 1002 LEU Chi-restraints excluded: chain B residue 1111 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 37 optimal weight: 9.9990 chunk 302 optimal weight: 9.9990 chunk 215 optimal weight: 0.5980 chunk 311 optimal weight: 9.9990 chunk 157 optimal weight: 0.0370 chunk 168 optimal weight: 0.0270 chunk 218 optimal weight: 6.9990 chunk 317 optimal weight: 10.0000 chunk 54 optimal weight: 0.5980 chunk 283 optimal weight: 7.9990 chunk 301 optimal weight: 1.9990 overall best weight: 0.6518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 207 HIS ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 655 HIS D 856 ASN ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1101 HIS ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 HIS ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 755 GLN A 777 ASN B 961 ASN B1008 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4253 r_free = 0.4253 target = 0.147017 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.114534 restraints weight = 235059.112| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.117515 restraints weight = 101997.756| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.118086 restraints weight = 57155.653| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3760 r_free = 0.3760 target = 0.118909 restraints weight = 40238.529| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3760 r_free = 0.3760 target = 0.118977 restraints weight = 34037.263| |-----------------------------------------------------------------------------| r_work (final): 0.3738 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7140 moved from start: 0.6476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.069 30643 Z= 0.094 Angle : 0.459 11.145 41702 Z= 0.239 Chirality : 0.041 0.166 4647 Planarity : 0.003 0.052 5403 Dihedral : 3.716 33.227 4071 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 23.00 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.30 % Favored : 96.65 % Rotamer: Outliers : 2.26 % Allowed : 13.67 % Favored : 84.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.02 (0.13), residues: 3757 helix: 1.53 (0.17), residues: 1012 sheet: -0.33 (0.17), residues: 742 loop : -0.66 (0.13), residues: 2003 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 102 TYR 0.015 0.001 TYR B 707 PHE 0.020 0.001 PHE B 92 TRP 0.022 0.001 TRP D 64 HIS 0.005 0.001 HIS A 49 Details of bonding type rmsd covalent geometry : bond 0.00203 (30601) covalent geometry : angle 0.45285 (41618) SS BOND : bond 0.00425 ( 42) SS BOND : angle 1.66699 ( 84) hydrogen bonds : bond 0.03829 ( 1157) hydrogen bonds : angle 5.09994 ( 3261) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 447 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 372 time to evaluate : 1.380 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: D 229 LEU cc_start: 0.5897 (OUTLIER) cc_final: 0.5557 (tp) REVERT: D 740 MET cc_start: 0.8474 (ppp) cc_final: 0.8252 (ppp) REVERT: D 755 GLN cc_start: 0.8638 (mp10) cc_final: 0.8421 (mp10) REVERT: D 970 PHE cc_start: 0.9089 (m-80) cc_final: 0.8540 (m-80) REVERT: D 1029 MET cc_start: 0.9081 (tpp) cc_final: 0.8770 (tpp) REVERT: D 1118 ASP cc_start: 0.8115 (m-30) cc_final: 0.7706 (m-30) REVERT: C 117 ASN cc_start: 0.7240 (m-40) cc_final: 0.6487 (p0) REVERT: C 231 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7139 (tp30) REVERT: A 177 MET cc_start: 0.0260 (ttp) cc_final: -0.1193 (mmt) REVERT: A 762 GLN cc_start: 0.8627 (tt0) cc_final: 0.8389 (tp40) REVERT: A 904 TYR cc_start: 0.7510 (t80) cc_final: 0.7305 (t80) REVERT: A 954 GLN cc_start: 0.8864 (tp40) cc_final: 0.8173 (tm-30) REVERT: A 990 GLU cc_start: 0.8629 (pp20) cc_final: 0.8375 (pp20) REVERT: B 51 THR cc_start: 0.7569 (m) cc_final: 0.7308 (t) REVERT: B 177 MET cc_start: 0.2385 (ttm) cc_final: 0.1247 (mtp) REVERT: B 303 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8716 (mp) REVERT: B 698 SER cc_start: 0.8459 (t) cc_final: 0.8118 (p) REVERT: B 908 MET cc_start: 0.9262 (tpp) cc_final: 0.8996 (tpp) REVERT: B 961 ASN cc_start: 0.8042 (OUTLIER) cc_final: 0.7615 (t0) REVERT: B 970 LYS cc_start: 0.9231 (tppt) cc_final: 0.8825 (mmmt) outliers start: 75 outliers final: 61 residues processed: 420 average time/residue: 0.2973 time to fit residues: 208.3502 Evaluate side-chains 409 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 345 time to evaluate : 1.220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 106 PHE Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 229 LEU Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 697 MET Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 730 SER Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 751 ASN Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 760 CYS Chi-restraints excluded: chain D residue 763 LEU Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 874 THR Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 232 GLU Chi-restraints excluded: chain C residue 243 TYR Chi-restraints excluded: chain C residue 540 HIS Chi-restraints excluded: chain A residue 79 PHE Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 955 ASN Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1021 SER Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 30 ASN Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 666 ILE Chi-restraints excluded: chain B residue 693 ILE Chi-restraints excluded: chain B residue 730 SER Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 864 LEU Chi-restraints excluded: chain B residue 928 LEU Chi-restraints excluded: chain B residue 961 ASN Chi-restraints excluded: chain B residue 1002 LEU Chi-restraints excluded: chain B residue 1111 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 242 optimal weight: 0.6980 chunk 179 optimal weight: 10.0000 chunk 25 optimal weight: 4.9990 chunk 273 optimal weight: 8.9990 chunk 153 optimal weight: 10.0000 chunk 262 optimal weight: 2.9990 chunk 161 optimal weight: 20.0000 chunk 224 optimal weight: 0.8980 chunk 300 optimal weight: 4.9990 chunk 69 optimal weight: 5.9990 chunk 197 optimal weight: 10.0000 overall best weight: 2.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 23 GLN ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 709 ASN ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 HIS ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 ASN ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 963 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4198 r_free = 0.4198 target = 0.144349 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3606 r_free = 0.3606 target = 0.112086 restraints weight = 238215.371| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3674 r_free = 0.3674 target = 0.115175 restraints weight = 105602.382| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.115858 restraints weight = 48655.408| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3692 r_free = 0.3692 target = 0.116207 restraints weight = 41331.752| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3692 r_free = 0.3692 target = 0.116248 restraints weight = 36235.402| |-----------------------------------------------------------------------------| r_work (final): 0.3667 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7259 moved from start: 0.6988 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 30643 Z= 0.197 Angle : 0.547 13.916 41702 Z= 0.291 Chirality : 0.042 0.146 4647 Planarity : 0.004 0.077 5403 Dihedral : 4.007 34.958 4071 Min Nonbonded Distance : 2.288 Molprobity Statistics. All-atom Clashscore : 27.81 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.79 % Favored : 95.16 % Rotamer: Outliers : 3.01 % Allowed : 13.31 % Favored : 83.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.38 (0.13), residues: 3757 helix: 1.17 (0.16), residues: 1021 sheet: -0.51 (0.17), residues: 726 loop : -0.88 (0.13), residues: 2010 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG B1113 TYR 0.026 0.002 TYR B 707 PHE 0.018 0.002 PHE B 106 TRP 0.051 0.002 TRP C 163 HIS 0.006 0.001 HIS C 505 Details of bonding type rmsd covalent geometry : bond 0.00424 (30601) covalent geometry : angle 0.54132 (41618) SS BOND : bond 0.00427 ( 42) SS BOND : angle 1.90496 ( 84) hydrogen bonds : bond 0.04187 ( 1157) hydrogen bonds : angle 5.32755 ( 3261) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 438 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 338 time to evaluate : 1.402 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: D 318 PHE cc_start: 0.8623 (OUTLIER) cc_final: 0.8250 (p90) REVERT: D 755 GLN cc_start: 0.8700 (mp10) cc_final: 0.8464 (mp10) REVERT: D 821 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8680 (tt) REVERT: D 975 SER cc_start: 0.8660 (OUTLIER) cc_final: 0.7956 (m) REVERT: D 1118 ASP cc_start: 0.8150 (m-30) cc_final: 0.7750 (m-30) REVERT: C 117 ASN cc_start: 0.7248 (m-40) cc_final: 0.6458 (p0) REVERT: C 123 MET cc_start: -0.1952 (tpt) cc_final: -0.2166 (tpt) REVERT: C 231 GLU cc_start: 0.7729 (mt-10) cc_final: 0.7048 (tp30) REVERT: A 177 MET cc_start: 0.0354 (ttp) cc_final: -0.1148 (mmt) REVERT: A 762 GLN cc_start: 0.8677 (tt0) cc_final: 0.8447 (tp40) REVERT: A 954 GLN cc_start: 0.8894 (tp40) cc_final: 0.8299 (tm-30) REVERT: A 970 PHE cc_start: 0.9045 (m-80) cc_final: 0.8673 (m-80) REVERT: B 86 PHE cc_start: 0.8310 (t80) cc_final: 0.7949 (t80) REVERT: B 177 MET cc_start: 0.2490 (ttm) cc_final: 0.1588 (mtp) REVERT: B 303 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8710 (mp) REVERT: B 698 SER cc_start: 0.8576 (t) cc_final: 0.8200 (p) REVERT: B 908 MET cc_start: 0.9381 (tpp) cc_final: 0.9128 (tpp) REVERT: B 970 LYS cc_start: 0.9229 (tppt) cc_final: 0.8745 (mmmt) outliers start: 100 outliers final: 91 residues processed: 404 average time/residue: 0.2966 time to fit residues: 199.5231 Evaluate side-chains 421 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 95 poor density : 326 time to evaluate : 1.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 87 ASN Chi-restraints excluded: chain D residue 106 PHE Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 223 LEU Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 544 ASN Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 664 ILE Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 697 MET Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 730 SER Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 739 THR Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 751 ASN Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 760 CYS Chi-restraints excluded: chain D residue 763 LEU Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 820 ASP Chi-restraints excluded: chain D residue 821 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 874 THR Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 900 MET Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 945 LEU Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 975 SER Chi-restraints excluded: chain D residue 988 GLU Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1061 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 1122 VAL Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 232 GLU Chi-restraints excluded: chain C residue 243 TYR Chi-restraints excluded: chain C residue 322 ASN Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 955 ASN Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1003 SER Chi-restraints excluded: chain A residue 1021 SER Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 30 ASN Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 125 ASN Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 297 SER Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 666 ILE Chi-restraints excluded: chain B residue 693 ILE Chi-restraints excluded: chain B residue 730 SER Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 778 THR Chi-restraints excluded: chain B residue 819 GLU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain B residue 864 LEU Chi-restraints excluded: chain B residue 928 LEU Chi-restraints excluded: chain B residue 1002 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 257 optimal weight: 2.9990 chunk 96 optimal weight: 6.9990 chunk 183 optimal weight: 4.9990 chunk 187 optimal weight: 10.0000 chunk 12 optimal weight: 8.9990 chunk 246 optimal weight: 1.9990 chunk 66 optimal weight: 2.9990 chunk 267 optimal weight: 0.4980 chunk 204 optimal weight: 7.9990 chunk 231 optimal weight: 2.9990 chunk 269 optimal weight: 0.8980 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 856 ASN ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 HIS C 508 ASN ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 901 GLN ** A 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 30 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4204 r_free = 0.4204 target = 0.145283 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.113222 restraints weight = 238697.137| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.115755 restraints weight = 106613.759| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.116314 restraints weight = 62109.174| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3702 r_free = 0.3702 target = 0.117224 restraints weight = 42545.245| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3702 r_free = 0.3702 target = 0.117240 restraints weight = 35625.400| |-----------------------------------------------------------------------------| r_work (final): 0.3677 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7251 moved from start: 0.7209 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 30643 Z= 0.135 Angle : 0.483 10.695 41702 Z= 0.255 Chirality : 0.041 0.172 4647 Planarity : 0.003 0.051 5403 Dihedral : 3.943 35.857 4071 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 25.35 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.75 % Favored : 96.17 % Rotamer: Outliers : 3.04 % Allowed : 13.52 % Favored : 83.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.26 (0.13), residues: 3757 helix: 1.43 (0.16), residues: 1015 sheet: -0.52 (0.17), residues: 724 loop : -0.86 (0.13), residues: 2018 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG D 102 TYR 0.018 0.001 TYR B 707 PHE 0.029 0.001 PHE B 92 TRP 0.035 0.001 TRP C 163 HIS 0.005 0.001 HIS A 49 Details of bonding type rmsd covalent geometry : bond 0.00293 (30601) covalent geometry : angle 0.47876 (41618) SS BOND : bond 0.00576 ( 42) SS BOND : angle 1.48966 ( 84) hydrogen bonds : bond 0.03905 ( 1157) hydrogen bonds : angle 5.13386 ( 3261) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 446 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 345 time to evaluate : 1.425 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: D 318 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.8201 (p90) REVERT: D 755 GLN cc_start: 0.8703 (mp10) cc_final: 0.8447 (mp10) REVERT: D 761 THR cc_start: 0.8158 (OUTLIER) cc_final: 0.7906 (t) REVERT: D 821 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8669 (tt) REVERT: D 953 ASN cc_start: 0.8640 (m110) cc_final: 0.8303 (m110) REVERT: D 975 SER cc_start: 0.8607 (OUTLIER) cc_final: 0.7841 (m) REVERT: D 1029 MET cc_start: 0.9083 (tpp) cc_final: 0.8692 (tpp) REVERT: D 1118 ASP cc_start: 0.8097 (m-30) cc_final: 0.7750 (m-30) REVERT: C 117 ASN cc_start: 0.7165 (m-40) cc_final: 0.6362 (p0) REVERT: C 231 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7037 (tp30) REVERT: A 177 MET cc_start: 0.0391 (ttp) cc_final: -0.1118 (mmt) REVERT: A 954 GLN cc_start: 0.8839 (tp40) cc_final: 0.8308 (tm-30) REVERT: A 970 PHE cc_start: 0.8997 (m-80) cc_final: 0.8672 (m-80) REVERT: B 177 MET cc_start: 0.2409 (ttm) cc_final: 0.1402 (mtp) REVERT: B 303 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8701 (mp) REVERT: B 698 SER cc_start: 0.8500 (t) cc_final: 0.8116 (p) REVERT: B 908 MET cc_start: 0.9341 (tpp) cc_final: 0.9095 (tpp) REVERT: B 970 LYS cc_start: 0.9197 (tppt) cc_final: 0.8793 (mmmt) REVERT: B 1051 LYS cc_start: 0.8929 (mmtt) cc_final: 0.8690 (mmtt) outliers start: 101 outliers final: 90 residues processed: 408 average time/residue: 0.2840 time to fit residues: 193.0233 Evaluate side-chains 424 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 95 poor density : 329 time to evaluate : 1.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 106 PHE Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 223 LEU Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 285 ILE Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 323 THR Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 595 VAL Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 615 VAL Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 697 MET Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 730 SER Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 751 ASN Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 760 CYS Chi-restraints excluded: chain D residue 761 THR Chi-restraints excluded: chain D residue 763 LEU Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 820 ASP Chi-restraints excluded: chain D residue 821 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 874 THR Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 975 SER Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1061 VAL Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain D residue 1101 HIS Chi-restraints excluded: chain D residue 1122 VAL Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 232 GLU Chi-restraints excluded: chain C residue 243 TYR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 540 HIS Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 671 CYS Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 856 ASN Chi-restraints excluded: chain A residue 955 ASN Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1003 SER Chi-restraints excluded: chain A residue 1021 SER Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 30 ASN Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 297 SER Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 666 ILE Chi-restraints excluded: chain B residue 693 ILE Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 819 GLU Chi-restraints excluded: chain B residue 864 LEU Chi-restraints excluded: chain B residue 928 LEU Chi-restraints excluded: chain B residue 1002 LEU Chi-restraints excluded: chain B residue 1018 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 202 optimal weight: 9.9990 chunk 189 optimal weight: 5.9990 chunk 255 optimal weight: 4.9990 chunk 87 optimal weight: 6.9990 chunk 303 optimal weight: 10.0000 chunk 175 optimal weight: 1.9990 chunk 352 optimal weight: 0.6980 chunk 167 optimal weight: 3.9990 chunk 238 optimal weight: 3.9990 chunk 185 optimal weight: 1.9990 chunk 163 optimal weight: 20.0000 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 HIS ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 ASN A 955 ASN ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 963 GLN ** B1094 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4181 r_free = 0.4181 target = 0.144104 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.112112 restraints weight = 237489.000| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.114994 restraints weight = 106666.013| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3664 r_free = 0.3664 target = 0.115577 restraints weight = 53754.447| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.116079 restraints weight = 40999.717| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.116157 restraints weight = 37041.845| |-----------------------------------------------------------------------------| r_work (final): 0.3651 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7289 moved from start: 0.7477 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 30643 Z= 0.180 Angle : 0.519 8.801 41702 Z= 0.275 Chirality : 0.041 0.176 4647 Planarity : 0.004 0.055 5403 Dihedral : 4.038 33.386 4071 Min Nonbonded Distance : 2.279 Molprobity Statistics. All-atom Clashscore : 28.48 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.16 % Favored : 94.76 % Rotamer: Outliers : 3.01 % Allowed : 13.73 % Favored : 83.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.39 (0.13), residues: 3757 helix: 1.34 (0.16), residues: 1008 sheet: -0.60 (0.17), residues: 730 loop : -0.95 (0.13), residues: 2019 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B1113 TYR 0.020 0.001 TYR B 707 PHE 0.024 0.002 PHE B 92 TRP 0.024 0.002 TRP C 163 HIS 0.005 0.001 HIS A1048 Details of bonding type rmsd covalent geometry : bond 0.00393 (30601) covalent geometry : angle 0.51572 (41618) SS BOND : bond 0.00486 ( 42) SS BOND : angle 1.43536 ( 84) hydrogen bonds : bond 0.04029 ( 1157) hydrogen bonds : angle 5.21838 ( 3261) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 428 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 328 time to evaluate : 1.480 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: D 318 PHE cc_start: 0.8767 (OUTLIER) cc_final: 0.8229 (p90) REVERT: D 755 GLN cc_start: 0.8695 (mp10) cc_final: 0.8446 (mp10) REVERT: D 761 THR cc_start: 0.8302 (OUTLIER) cc_final: 0.8085 (t) REVERT: D 821 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8693 (tt) REVERT: D 1118 ASP cc_start: 0.8032 (m-30) cc_final: 0.7712 (m-30) REVERT: C 231 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7616 (mm-30) REVERT: A 177 MET cc_start: 0.0218 (ttp) cc_final: -0.1275 (mmt) REVERT: A 187 LYS cc_start: 0.6094 (mttt) cc_final: 0.5721 (tptp) REVERT: A 954 GLN cc_start: 0.8856 (tp40) cc_final: 0.8336 (tm-30) REVERT: A 970 PHE cc_start: 0.9062 (m-80) cc_final: 0.8707 (m-80) REVERT: A 990 GLU cc_start: 0.8693 (pp20) cc_final: 0.8430 (pp20) REVERT: B 86 PHE cc_start: 0.8383 (t80) cc_final: 0.7986 (t80) REVERT: B 177 MET cc_start: 0.2611 (ttm) cc_final: 0.1645 (mtp) REVERT: B 303 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8719 (mp) REVERT: B 698 SER cc_start: 0.8526 (t) cc_final: 0.8131 (p) REVERT: B 908 MET cc_start: 0.9360 (tpp) cc_final: 0.9114 (tpp) REVERT: B 970 LYS cc_start: 0.9185 (tppt) cc_final: 0.8779 (mmmt) REVERT: B 1051 LYS cc_start: 0.8967 (mmtt) cc_final: 0.8723 (mmtt) outliers start: 100 outliers final: 90 residues processed: 391 average time/residue: 0.2587 time to fit residues: 166.9642 Evaluate side-chains 408 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 314 time to evaluate : 0.989 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 106 PHE Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 223 LEU Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 595 VAL Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 615 VAL Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 664 ILE Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 697 MET Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 730 SER Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 739 THR Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 751 ASN Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 760 CYS Chi-restraints excluded: chain D residue 761 THR Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 820 ASP Chi-restraints excluded: chain D residue 821 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 874 THR Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 900 MET Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 975 SER Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1061 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 1122 VAL Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 232 GLU Chi-restraints excluded: chain C residue 243 TYR Chi-restraints excluded: chain C residue 540 HIS Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 671 CYS Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 856 ASN Chi-restraints excluded: chain A residue 955 ASN Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1003 SER Chi-restraints excluded: chain A residue 1021 SER Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 125 ASN Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 297 SER Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 666 ILE Chi-restraints excluded: chain B residue 693 ILE Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 819 GLU Chi-restraints excluded: chain B residue 864 LEU Chi-restraints excluded: chain B residue 928 LEU Chi-restraints excluded: chain B residue 1002 LEU Chi-restraints excluded: chain B residue 1018 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 262 optimal weight: 2.9990 chunk 304 optimal weight: 5.9990 chunk 351 optimal weight: 0.9980 chunk 62 optimal weight: 10.0000 chunk 290 optimal weight: 0.9980 chunk 111 optimal weight: 9.9990 chunk 140 optimal weight: 3.9990 chunk 362 optimal weight: 3.9990 chunk 317 optimal weight: 9.9990 chunk 352 optimal weight: 0.9980 chunk 56 optimal weight: 2.9990 overall best weight: 1.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 ASN ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1094 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4158 r_free = 0.4158 target = 0.131398 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 78)----------------| | r_work = 0.3556 r_free = 0.3556 target = 0.097852 restraints weight = 240921.421| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 59)----------------| | r_work = 0.3608 r_free = 0.3608 target = 0.100515 restraints weight = 97283.810| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 68)----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.102114 restraints weight = 53964.799| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 61)----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.103095 restraints weight = 37234.303| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3667 r_free = 0.3667 target = 0.103574 restraints weight = 29740.795| |-----------------------------------------------------------------------------| r_work (final): 0.3672 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7269 moved from start: 0.7651 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 30643 Z= 0.140 Angle : 0.495 12.165 41702 Z= 0.261 Chirality : 0.041 0.149 4647 Planarity : 0.003 0.052 5403 Dihedral : 3.980 31.285 4071 Min Nonbonded Distance : 2.265 Molprobity Statistics. All-atom Clashscore : 27.58 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.63 % Favored : 95.29 % Rotamer: Outliers : 2.77 % Allowed : 13.88 % Favored : 83.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.35 (0.13), residues: 3757 helix: 1.44 (0.17), residues: 1003 sheet: -0.57 (0.17), residues: 730 loop : -0.96 (0.13), residues: 2024 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 319 TYR 0.017 0.001 TYR B 707 PHE 0.042 0.001 PHE B 92 TRP 0.022 0.001 TRP C 163 HIS 0.004 0.001 HIS A 49 Details of bonding type rmsd covalent geometry : bond 0.00307 (30601) covalent geometry : angle 0.48999 (41618) SS BOND : bond 0.00417 ( 42) SS BOND : angle 1.58306 ( 84) hydrogen bonds : bond 0.03926 ( 1157) hydrogen bonds : angle 5.12162 ( 3261) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7514 Ramachandran restraints generated. 3757 Oldfield, 0 Emsley, 3757 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 414 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 322 time to evaluate : 1.015 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: D 286 THR cc_start: 0.8545 (m) cc_final: 0.8151 (p) REVERT: D 318 PHE cc_start: 0.8651 (OUTLIER) cc_final: 0.8130 (p90) REVERT: D 755 GLN cc_start: 0.8654 (mp10) cc_final: 0.8404 (mp10) REVERT: D 761 THR cc_start: 0.8205 (OUTLIER) cc_final: 0.7965 (t) REVERT: D 821 LEU cc_start: 0.9148 (OUTLIER) cc_final: 0.8698 (tt) REVERT: D 1029 MET cc_start: 0.9100 (tpp) cc_final: 0.8659 (tpp) REVERT: D 1118 ASP cc_start: 0.8045 (m-30) cc_final: 0.7749 (m-30) REVERT: C 231 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7501 (mm-30) REVERT: A 177 MET cc_start: 0.0486 (ttp) cc_final: -0.1005 (mmt) REVERT: A 187 LYS cc_start: 0.6194 (mttt) cc_final: 0.5829 (tptp) REVERT: A 954 GLN cc_start: 0.8845 (tp40) cc_final: 0.8206 (tm-30) REVERT: A 970 PHE cc_start: 0.9054 (m-80) cc_final: 0.8697 (m-80) REVERT: A 990 GLU cc_start: 0.8730 (pp20) cc_final: 0.8448 (pp20) REVERT: A 1106 GLN cc_start: 0.8255 (mp10) cc_final: 0.8013 (mt0) REVERT: B 86 PHE cc_start: 0.8317 (t80) cc_final: 0.7897 (t80) REVERT: B 177 MET cc_start: 0.2436 (ttm) cc_final: 0.1438 (mtp) REVERT: B 303 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8678 (mp) REVERT: B 698 SER cc_start: 0.8515 (t) cc_final: 0.8109 (p) REVERT: B 908 MET cc_start: 0.9284 (tpp) cc_final: 0.9038 (tpp) REVERT: B 970 LYS cc_start: 0.9195 (tppt) cc_final: 0.8801 (mmmt) REVERT: B 1051 LYS cc_start: 0.8946 (mmtt) cc_final: 0.8718 (mmtt) outliers start: 92 outliers final: 84 residues processed: 379 average time/residue: 0.2584 time to fit residues: 162.5074 Evaluate side-chains 400 residues out of total 3324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 312 time to evaluate : 1.129 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 106 PHE Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 223 LEU Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 524 VAL Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 595 VAL Chi-restraints excluded: chain D residue 599 THR Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 615 VAL Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 697 MET Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 730 SER Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 739 THR Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 751 ASN Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 760 CYS Chi-restraints excluded: chain D residue 761 THR Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 820 ASP Chi-restraints excluded: chain D residue 821 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 874 THR Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 975 SER Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1061 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 1122 VAL Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 232 GLU Chi-restraints excluded: chain C residue 243 TYR Chi-restraints excluded: chain C residue 540 HIS Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 671 CYS Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 856 ASN Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1003 SER Chi-restraints excluded: chain A residue 1021 SER Chi-restraints excluded: chain A residue 1037 SER Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 92 PHE Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 297 SER Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 666 ILE Chi-restraints excluded: chain B residue 693 ILE Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 819 GLU Chi-restraints excluded: chain B residue 864 LEU Chi-restraints excluded: chain B residue 928 LEU Chi-restraints excluded: chain B residue 1002 LEU Chi-restraints excluded: chain B residue 1018 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 317 optimal weight: 10.0000 chunk 127 optimal weight: 9.9990 chunk 169 optimal weight: 1.9990 chunk 375 optimal weight: 0.0870 chunk 310 optimal weight: 0.0970 chunk 144 optimal weight: 20.0000 chunk 58 optimal weight: 0.9990 chunk 354 optimal weight: 2.9990 chunk 135 optimal weight: 10.0000 chunk 51 optimal weight: 3.9990 chunk 18 optimal weight: 8.9990 overall best weight: 1.2362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 675 GLN ** D 872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 954 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 978 ASN ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 755 GLN A 777 ASN ** A1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 963 GLN ** B1094 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4164 r_free = 0.4164 target = 0.131734 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3577 r_free = 0.3577 target = 0.099771 restraints weight = 239079.779| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3646 r_free = 0.3646 target = 0.102521 restraints weight = 104574.986| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3647 r_free = 0.3647 target = 0.102957 restraints weight = 58610.330| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.103438 restraints weight = 42445.967| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3659 r_free = 0.3659 target = 0.103517 restraints weight = 39067.219| |-----------------------------------------------------------------------------| r_work (final): 0.3659 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7278 moved from start: 0.7725 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 30643 Z= 0.112 Angle : 0.479 13.560 41702 Z= 0.252 Chirality : 0.041 0.157 4647 Planarity : 0.003 0.052 5403 Dihedral : 3.890 30.928 4071 Min Nonbonded Distance : 2.269 Molprobity Statistics. All-atom Clashscore : 26.46 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.50 % Favored : 95.42 % Rotamer: Outliers : 2.44 % Allowed : 14.21 % Favored : 83.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.25 (0.13), residues: 3757 helix: 1.60 (0.17), residues: 1000 sheet: -0.55 (0.17), residues: 727 loop : -0.91 (0.13), residues: 2030 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A1039 TYR 0.016 0.001 TYR B 707 PHE 0.033 0.001 PHE B 92 TRP 0.048 0.001 TRP D 152 HIS 0.004 0.001 HIS A 49 Details of bonding type rmsd covalent geometry : bond 0.00251 (30601) covalent geometry : angle 0.47331 (41618) SS BOND : bond 0.00308 ( 42) SS BOND : angle 1.68273 ( 84) hydrogen bonds : bond 0.03776 ( 1157) hydrogen bonds : angle 5.01941 ( 3261) =============================================================================== Job complete usr+sys time: 8993.98 seconds wall clock time: 155 minutes 5.97 seconds (9305.97 seconds total)