Starting phenix.real_space_refine on Sat Mar 7 14:45:04 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7vxc_32175/03_2026/7vxc_32175.cif Found real_map, /net/cci-nas-00/data/ceres_data/7vxc_32175/03_2026/7vxc_32175.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7vxc_32175/03_2026/7vxc_32175.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7vxc_32175/03_2026/7vxc_32175.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7vxc_32175/03_2026/7vxc_32175.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7vxc_32175/03_2026/7vxc_32175.map" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.116 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 146 5.16 5 C 19096 2.51 5 N 5009 2.21 5 O 5681 1.98 5 H 16332 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 10 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: 46264 Number of models: 1 Model: "" Number of chains: 4 Chain: "D" Number of atoms: 8354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8354 Classifications: {'peptide': 1068} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 4870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 597, 4870 Classifications: {'peptide': 597} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 569} Chain: "A" Number of atoms: 16520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 16520 Classifications: {'peptide': 1068} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 16520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 16520 Classifications: {'peptide': 1068} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Time building chain proxies: 8.89, per 1000 atoms: 0.19 Number of scatterers: 46264 At special positions: 0 Unit cell: (163.95, 157.392, 238.274, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 146 16.00 O 5681 8.00 N 5009 7.00 C 19096 6.00 H 16332 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, symmetry=0 Simple disulfide: pdb=" SG CYS D 131 " - pdb=" SG CYS D 166 " distance=2.03 Simple disulfide: pdb=" SG CYS D 291 " - pdb=" SG CYS D 301 " distance=2.03 Simple disulfide: pdb=" SG CYS D 336 " - pdb=" SG CYS D 361 " distance=2.03 Simple disulfide: pdb=" SG CYS D 379 " - pdb=" SG CYS D 432 " distance=2.03 Simple disulfide: pdb=" SG CYS D 391 " - pdb=" SG CYS D 525 " distance=2.03 Simple disulfide: pdb=" SG CYS D 480 " - pdb=" SG CYS D 488 " distance=2.03 Simple disulfide: pdb=" SG CYS D 538 " - pdb=" SG CYS D 590 " distance=2.03 Simple disulfide: pdb=" SG CYS D 617 " - pdb=" SG CYS D 649 " distance=2.03 Simple disulfide: pdb=" SG CYS D 662 " - pdb=" SG CYS D 671 " distance=2.03 Simple disulfide: pdb=" SG CYS D 738 " - pdb=" SG CYS D 760 " distance=2.03 Simple disulfide: pdb=" SG CYS D 743 " - pdb=" SG CYS D 749 " distance=2.03 Simple disulfide: pdb=" SG CYS D1032 " - pdb=" SG CYS D1043 " distance=2.03 Simple disulfide: pdb=" SG CYS D1082 " - pdb=" SG CYS D1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 133 " - pdb=" SG CYS C 141 " distance=2.03 Simple disulfide: pdb=" SG CYS C 344 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 530 " - pdb=" SG CYS C 542 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.04 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 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: 3.93 Conformation dependent library (CDL) restraints added in 1.6 seconds 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7130 Finding SS restraints... Secondary structure from input PDB file: 95 helices and 52 sheets defined 31.1% alpha, 21.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.72 Creating SS restraints... Processing helix chain 'D' and resid 294 through 304 removed outlier: 3.612A pdb=" N THR D 299 " --> pdb=" O PRO D 295 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS D 300 " --> pdb=" O LEU D 296 " (cutoff:3.500A) Processing helix chain 'D' and resid 337 through 344 removed outlier: 3.669A pdb=" N VAL D 341 " --> pdb=" O PRO D 337 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N PHE D 342 " --> pdb=" O PHE D 338 " (cutoff:3.500A) Processing helix chain 'D' and resid 365 through 371 Processing helix chain 'D' and resid 386 through 390 Processing helix chain 'D' and resid 406 through 410 Processing helix chain 'D' and resid 416 through 422 Processing helix chain 'D' and resid 737 through 743 removed outlier: 3.814A pdb=" N CYS D 743 " --> pdb=" O THR D 739 " (cutoff:3.500A) Processing helix chain 'D' and resid 746 through 755 removed outlier: 3.551A pdb=" N LEU D 753 " --> pdb=" O CYS D 749 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU D 754 " --> pdb=" O SER D 750 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLN D 755 " --> pdb=" O ASN D 751 " (cutoff:3.500A) Processing helix chain 'D' and resid 757 through 780 removed outlier: 4.537A pdb=" N THR D 761 " --> pdb=" O GLY D 757 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ARG D 765 " --> pdb=" O THR D 761 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE D 770 " --> pdb=" O ALA D 766 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASP D 775 " --> pdb=" O ALA D 771 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N THR D 778 " --> pdb=" O GLN D 774 " (cutoff:3.500A) Processing helix chain 'D' and resid 816 through 826 removed outlier: 3.996A pdb=" N LEU D 821 " --> pdb=" O PHE D 817 " (cutoff:3.500A) Processing helix chain 'D' and resid 849 through 856 Processing helix chain 'D' and resid 866 through 885 removed outlier: 3.566A pdb=" N GLN D 872 " --> pdb=" O GLU D 868 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N THR D 874 " --> pdb=" O ILE D 870 " (cutoff:3.500A) Processing helix chain 'D' and resid 897 through 909 removed outlier: 3.811A pdb=" N MET D 902 " --> pdb=" O PHE D 898 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ALA D 903 " --> pdb=" O ALA D 899 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N TYR D 904 " --> pdb=" O MET D 900 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG D 905 " --> pdb=" O GLN D 901 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ASN D 907 " --> pdb=" O ALA D 903 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE D 909 " --> pdb=" O ARG D 905 " (cutoff:3.500A) Processing helix chain 'D' and resid 913 through 941 removed outlier: 3.693A pdb=" N TYR D 917 " --> pdb=" O GLN D 913 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLU D 918 " --> pdb=" O ASN D 914 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N LYS D 921 " --> pdb=" O TYR D 917 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N LEU D 922 " --> pdb=" O GLU D 918 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ASN D 925 " --> pdb=" O LYS D 921 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE D 934 " --> pdb=" O ALA D 930 " (cutoff:3.500A) Processing helix chain 'D' and resid 945 through 965 removed outlier: 3.971A pdb=" N VAL D 951 " --> pdb=" O LYS D 947 " (cutoff:3.500A) Processing helix chain 'D' and resid 966 through 968 No H-bonds generated for 'chain 'D' and resid 966 through 968' Processing helix chain 'D' and resid 976 through 982 removed outlier: 3.520A pdb=" N ILE D 980 " --> pdb=" O VAL D 976 " (cutoff:3.500A) Processing helix chain 'D' and resid 985 through 1032 removed outlier: 3.566A pdb=" N VAL D 991 " --> pdb=" O PRO D 987 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG D 995 " --> pdb=" O VAL D 991 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU D1024 " --> pdb=" O ALA D1020 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N SER D1030 " --> pdb=" O ALA D1026 " (cutoff:3.500A) Processing helix chain 'D' and resid 1142 through 1147 removed outlier: 3.645A pdb=" N ASP D1146 " --> pdb=" O PRO D1143 " (cutoff:3.500A) Processing helix chain 'C' and resid 20 through 53 removed outlier: 3.555A pdb=" N GLN C 24 " --> pdb=" O THR C 20 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HIS C 34 " --> pdb=" O ASP C 30 " (cutoff:3.500A) Processing helix chain 'C' and resid 55 through 81 removed outlier: 3.564A pdb=" N GLN C 60 " --> pdb=" O GLU C 56 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN C 63 " --> pdb=" O VAL C 59 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS C 74 " --> pdb=" O SER C 70 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N THR C 78 " --> pdb=" O LYS C 74 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LEU C 79 " --> pdb=" O GLU C 75 " (cutoff:3.500A) Processing helix chain 'C' and resid 84 through 88 removed outlier: 3.946A pdb=" N GLU C 87 " --> pdb=" O PRO C 84 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 101 removed outlier: 3.830A pdb=" N ALA C 99 " --> pdb=" O LEU C 95 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU C 100 " --> pdb=" O GLN C 96 " (cutoff:3.500A) Processing helix chain 'C' and resid 103 through 108 removed outlier: 3.964A pdb=" N VAL C 107 " --> pdb=" O GLY C 104 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 130 removed outlier: 3.965A pdb=" N ASN C 117 " --> pdb=" O SER C 113 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR C 118 " --> pdb=" O LYS C 114 " (cutoff:3.500A) Processing helix chain 'C' and resid 146 through 155 removed outlier: 3.616A pdb=" N ALA C 153 " --> pdb=" O ASN C 149 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN C 154 " --> pdb=" O GLU C 150 " (cutoff:3.500A) Processing helix chain 'C' and resid 157 through 172 removed outlier: 3.693A pdb=" N ALA C 164 " --> pdb=" O GLU C 160 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ARG C 169 " --> pdb=" O TRP C 165 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER C 170 " --> pdb=" O GLU C 166 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLU C 171 " --> pdb=" O SER C 167 " (cutoff:3.500A) Processing helix chain 'C' and resid 175 through 194 removed outlier: 4.299A pdb=" N LEU C 179 " --> pdb=" O GLN C 175 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N MET C 190 " --> pdb=" O LEU C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 205 removed outlier: 3.521A pdb=" N TYR C 202 " --> pdb=" O ASP C 198 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N TRP C 203 " --> pdb=" O TYR C 199 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ARG C 204 " --> pdb=" O GLY C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 206 through 208 No H-bonds generated for 'chain 'C' and resid 206 through 208' Processing helix chain 'C' and resid 220 through 248 removed outlier: 4.064A pdb=" N GLU C 224 " --> pdb=" O GLY C 220 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLU C 231 " --> pdb=" O GLU C 227 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLU C 232 " --> pdb=" O HIS C 228 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE C 233 " --> pdb=" O THR C 229 " (cutoff:3.500A) Proline residue: C 235 - end of helix removed outlier: 3.570A pdb=" N HIS C 239 " --> pdb=" O PRO C 235 " (cutoff:3.500A) Processing helix chain 'C' and resid 275 through 280 removed outlier: 4.129A pdb=" N SER C 280 " --> pdb=" O ASN C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 301 Processing helix chain 'C' and resid 303 through 318 removed outlier: 3.715A pdb=" N PHE C 308 " --> pdb=" O ALA C 304 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LYS C 309 " --> pdb=" O GLN C 305 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N PHE C 314 " --> pdb=" O GLU C 310 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N PHE C 315 " --> pdb=" O ALA C 311 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VAL C 318 " --> pdb=" O PHE C 314 " (cutoff:3.500A) Processing helix chain 'C' and resid 324 through 330 removed outlier: 3.626A pdb=" N TRP C 328 " --> pdb=" O THR C 324 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 385 removed outlier: 3.569A pdb=" N PHE C 369 " --> pdb=" O THR C 365 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N HIS C 373 " --> pdb=" O PHE C 369 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE C 379 " --> pdb=" O GLU C 375 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ALA C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N TYR C 385 " --> pdb=" O TYR C 381 " (cutoff:3.500A) Processing helix chain 'C' and resid 386 through 388 No H-bonds generated for 'chain 'C' and resid 386 through 388' Processing helix chain 'C' and resid 399 through 413 removed outlier: 4.145A pdb=" N GLY C 405 " --> pdb=" O HIS C 401 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET C 408 " --> pdb=" O VAL C 404 " (cutoff:3.500A) Processing helix chain 'C' and resid 414 through 422 removed outlier: 3.559A pdb=" N ILE C 421 " --> pdb=" O HIS C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 431 through 447 removed outlier: 3.718A pdb=" N ASN C 437 " --> pdb=" O GLU C 433 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE C 438 " --> pdb=" O THR C 434 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS C 441 " --> pdb=" O ASN C 437 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N THR C 445 " --> pdb=" O LYS C 441 " (cutoff:3.500A) Processing helix chain 'C' and resid 448 through 465 removed outlier: 3.949A pdb=" N PHE C 452 " --> pdb=" O GLY C 448 " (cutoff:3.500A) Processing helix chain 'C' and resid 469 through 471 No H-bonds generated for 'chain 'C' and resid 469 through 471' Processing helix chain 'C' and resid 472 through 485 removed outlier: 3.938A pdb=" N GLU C 483 " --> pdb=" O GLU C 479 " (cutoff:3.500A) Processing helix chain 'C' and resid 498 through 503 removed outlier: 4.105A pdb=" N SER C 502 " --> pdb=" O CYS C 498 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU C 503 " --> pdb=" O ASP C 499 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 498 through 503' Processing helix chain 'C' and resid 503 through 508 Processing helix chain 'C' and resid 513 through 533 removed outlier: 3.824A pdb=" N THR C 519 " --> pdb=" O TYR C 515 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LEU C 520 " --> pdb=" O TYR C 516 " (cutoff:3.500A) Processing helix chain 'C' and resid 538 through 542 Processing helix chain 'C' and resid 548 through 559 removed outlier: 3.657A pdb=" N GLN C 552 " --> pdb=" O THR C 548 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS C 553 " --> pdb=" O GLU C 549 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN C 556 " --> pdb=" O GLN C 552 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N MET C 557 " --> pdb=" O LYS C 553 " (cutoff:3.500A) Processing helix chain 'C' and resid 565 through 572 removed outlier: 3.504A pdb=" N ASN C 572 " --> pdb=" O LEU C 568 " (cutoff:3.500A) Processing helix chain 'C' and resid 581 through 588 Processing helix chain 'C' and resid 588 through 599 removed outlier: 3.776A pdb=" N ASP C 597 " --> pdb=" O THR C 593 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 337 through 344 removed outlier: 3.710A pdb=" N PHE A 342 " --> pdb=" O PHE A 338 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 372 removed outlier: 3.513A pdb=" N TYR A 369 " --> pdb=" O TYR A 365 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA A 372 " --> pdb=" O LEU A 368 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 388 Processing helix chain 'A' and resid 404 through 408 removed outlier: 3.962A pdb=" N ARG A 408 " --> pdb=" O GLY A 404 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 404 through 408' Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 737 through 743 removed outlier: 3.572A pdb=" N ILE A 742 " --> pdb=" O CYS A 738 " (cutoff:3.500A) Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 782 removed outlier: 3.662A pdb=" N LEU A 767 " --> pdb=" O LEU A 763 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.656A pdb=" N LEU A 821 " --> pdb=" O PHE A 817 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 849 through 856 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.648A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 941 removed outlier: 5.802A pdb=" N LYS A 921 " --> pdb=" O TYR A 917 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N LEU A 922 " --> pdb=" O GLU A 918 " (cutoff:3.500A) Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.842A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 984 removed outlier: 3.564A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 removed outlier: 3.504A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1116 through 1118 No H-bonds generated for 'chain 'A' and resid 1116 through 1118' Processing helix chain 'A' and resid 1140 through 1145 removed outlier: 3.818A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 341 Processing helix chain 'B' and resid 364 through 371 removed outlier: 3.959A pdb=" N LEU B 368 " --> pdb=" O ASP B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 388 removed outlier: 3.920A pdb=" N ASN B 388 " --> pdb=" O PRO B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.215A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 502 through 505 Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 780 removed outlier: 3.537A pdb=" N LEU B 767 " --> pdb=" O LEU B 763 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 817 through 825 removed outlier: 3.672A pdb=" N LEU B 821 " --> pdb=" O PHE B 817 " (cutoff:3.500A) Processing helix chain 'B' and resid 849 through 856 removed outlier: 3.619A pdb=" N ASN B 856 " --> pdb=" O ALA B 852 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 897 through 910 removed outlier: 3.504A pdb=" N ALA B 903 " --> pdb=" O ALA B 899 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE B 909 " --> pdb=" O ARG B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 912 through 941 removed outlier: 4.388A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N LYS B 921 " --> pdb=" O TYR B 917 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N LEU B 922 " --> pdb=" O GLU B 918 " (cutoff:3.500A) Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.715A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1032 Processing helix chain 'B' and resid 1116 through 1118 No H-bonds generated for 'chain 'B' and resid 1116 through 1118' Processing helix chain 'B' and resid 1140 through 1145 removed outlier: 3.875A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU B1145 " --> pdb=" O LEU B1141 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1140 through 1145' Processing sheet with id=AA1, first strand: chain 'D' and resid 28 through 29 removed outlier: 3.881A pdb=" N VAL D 267 " --> pdb=" O THR D 63 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE D 65 " --> pdb=" O TYR D 265 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N TYR D 265 " --> pdb=" O PHE D 65 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA D 264 " --> pdb=" O THR D 95 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LYS D 187 " --> pdb=" O ILE D 210 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLU D 191 " --> pdb=" O LYS D 206 " (cutoff:3.500A) removed outlier: 7.530A pdb=" N PHE D 201 " --> pdb=" O ASP D 228 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N ASP D 228 " --> pdb=" O PHE D 201 " (cutoff:3.500A) removed outlier: 7.698A pdb=" N ILE D 203 " --> pdb=" O LEU D 226 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLU D 224 " --> pdb=" O SER D 205 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 43 through 44 removed outlier: 6.366A pdb=" N PHE D 43 " --> pdb=" O ARG A 567 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'D' and resid 48 through 55 removed outlier: 3.522A pdb=" N HIS D 49 " --> pdb=" O LEU D 277 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR D 51 " --> pdb=" O PHE D 275 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N PHE D 275 " --> pdb=" O THR D 51 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N LYS D 278 " --> pdb=" O THR D 286 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 83 through 84 removed outlier: 3.626A pdb=" N LEU D 84 " --> pdb=" O PHE D 238 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ALA D 243 " --> pdb=" O ILE D 101 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N ILE D 101 " --> pdb=" O ALA D 243 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N ARG D 102 " --> pdb=" O ASN D 121 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ASN D 121 " --> pdb=" O ARG D 102 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N CYS D 131 " --> pdb=" O SER D 116 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LEU D 118 " --> pdb=" O LYS D 129 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LYS D 129 " --> pdb=" O LEU D 118 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N VAL D 126 " --> pdb=" O TYR D 170 " (cutoff:3.500A) removed outlier: 5.917A pdb=" N TYR D 170 " --> pdb=" O VAL D 126 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N ILE D 128 " --> pdb=" O PHE D 168 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N PHE D 168 " --> pdb=" O ILE D 128 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N VAL D 130 " --> pdb=" O CYS D 166 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N CYS D 166 " --> pdb=" O VAL D 130 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN D 164 " --> pdb=" O GLU D 132 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 141 through 144 removed outlier: 3.550A pdb=" N LEU D 141 " --> pdb=" O LEU D 242 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 311 through 319 removed outlier: 5.495A pdb=" N ILE D 312 " --> pdb=" O THR D 599 " (cutoff:3.500A) removed outlier: 7.555A pdb=" N THR D 599 " --> pdb=" O ILE D 312 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N GLN D 314 " --> pdb=" O VAL D 597 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL D 597 " --> pdb=" O GLN D 314 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N SER D 316 " --> pdb=" O VAL D 595 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 324 through 328 removed outlier: 4.167A pdb=" N GLU D 324 " --> pdb=" O CYS D 538 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ARG D 328 " --> pdb=" O ASN D 542 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL D 539 " --> pdb=" O GLY D 550 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 354 through 358 removed outlier: 3.605A pdb=" N ASN D 354 " --> pdb=" O SER D 399 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASN D 394 " --> pdb=" O GLU D 516 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 452 through 454 Processing sheet with id=AB1, first strand: chain 'D' and resid 473 through 474 Processing sheet with id=AB2, first strand: chain 'D' and resid 654 through 655 removed outlier: 6.073A pdb=" N GLU D 654 " --> pdb=" O ALA D 694 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR D 696 " --> pdb=" O GLU D 654 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 711 through 713 Processing sheet with id=AB4, first strand: chain 'D' and resid 718 through 728 removed outlier: 3.514A pdb=" N ALA D1056 " --> pdb=" O GLY D1059 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N TYR D1067 " --> pdb=" O HIS D1048 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N HIS D1048 " --> pdb=" O TYR D1067 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 735 through 736 Processing sheet with id=AB6, first strand: chain 'D' and resid 788 through 789 removed outlier: 5.611A pdb=" N ILE D 788 " --> pdb=" O ASN A 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'D' and resid 1120 through 1122 Processing sheet with id=AB8, first strand: chain 'D' and resid 1094 through 1097 Processing sheet with id=AB9, first strand: chain 'C' and resid 131 through 133 removed outlier: 3.661A pdb=" N LEU C 142 " --> pdb=" O VAL C 132 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 262 through 263 removed outlier: 6.450A pdb=" N LEU C 262 " --> pdb=" O VAL C 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'C' and resid 347 through 352 removed outlier: 3.742A pdb=" N THR C 347 " --> pdb=" O LEU C 359 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU C 359 " --> pdb=" O THR C 347 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU C 351 " --> pdb=" O ASP C 355 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N ASP C 355 " --> pdb=" O LEU C 351 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 28 through 31 removed outlier: 3.519A pdb=" N SER A 60 " --> pdb=" O SER A 31 " (cutoff:3.500A) removed outlier: 8.405A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS A 187 " --> pdb=" O ILE A 210 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 7.766A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 42 through 43 Processing sheet with id=AC5, first strand: chain 'A' and resid 48 through 55 removed outlier: 7.463A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 7.221A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.942A pdb=" N GLU A 156 " --> pdb=" O ASP A 142 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.501A pdb=" N GLY A 107 " --> pdb=" O ARG A 237 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE A 105 " --> pdb=" O GLN A 239 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N VAL A 126 " --> pdb=" O TYR A 170 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TYR A 170 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ILE A 128 " --> pdb=" O PHE A 168 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N PHE A 168 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N VAL A 130 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N CYS A 166 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'A' and resid 311 through 319 removed outlier: 5.506A pdb=" N ILE A 312 " --> pdb=" O THR A 599 " (cutoff:3.500A) removed outlier: 7.705A pdb=" N THR A 599 " --> pdb=" O ILE A 312 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N GLN A 314 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N VAL A 597 " --> pdb=" O GLN A 314 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N CYS A 649 " --> pdb=" O TYR A 612 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'A' and resid 325 through 328 Processing sheet with id=AD1, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.508A pdb=" N ASN A 354 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N VAL A 512 " --> pdb=" O ASP A 398 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AD3, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AD4, first strand: chain 'A' and resid 654 through 660 removed outlier: 6.149A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.412A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 8.730A pdb=" N VAL A 656 " --> pdb=" O THR A 696 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'A' and resid 711 through 715 removed outlier: 3.515A pdb=" N LYS A1073 " --> pdb=" O ILE A 714 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'A' and resid 718 through 728 removed outlier: 3.646A pdb=" N ALA A1056 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'A' and resid 734 through 736 Processing sheet with id=AD8, first strand: chain 'A' and resid 787 through 789 Processing sheet with id=AD9, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AE1, first strand: chain 'B' and resid 28 through 31 removed outlier: 8.473A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL B 267 " --> pdb=" O THR B 63 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS B 187 " --> pdb=" O ILE B 210 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS B 195 " --> pdb=" O LYS B 202 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL B 227 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'B' and resid 48 through 55 removed outlier: 7.368A pdb=" N THR B 274 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N ASP B 290 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'B' and resid 83 through 85 Processing sheet with id=AE4, first strand: chain 'B' and resid 83 through 85 removed outlier: 6.264A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N VAL B 126 " --> pdb=" O TYR B 170 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N TYR B 170 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N ILE B 128 " --> pdb=" O PHE B 168 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N PHE B 168 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N VAL B 130 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N CYS B 166 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.509A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.713A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N CYS B 649 " --> pdb=" O TYR B 612 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'B' and resid 325 through 328 Processing sheet with id=AE7, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.590A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AE9, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AF1, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.265A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.527A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'B' and resid 711 through 715 Processing sheet with id=AF3, first strand: chain 'B' and resid 718 through 728 removed outlier: 3.619A pdb=" N ALA B1056 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AF5, first strand: chain 'B' and resid 807 through 808 removed outlier: 4.599A pdb=" N ARG B 815 " --> pdb=" O ASP B 808 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AF7, first strand: chain 'B' and resid 1094 through 1097 1175 hydrogen bonds defined for protein. 3300 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 11.72 Time building geometry restraints manager: 5.43 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 16326 1.04 - 1.24: 2785 1.24 - 1.43: 10695 1.43 - 1.63: 16974 1.63 - 1.83: 197 Bond restraints: 46977 Sorted by residual: bond pdb=" C CYS B 336 " pdb=" N PRO B 337 " ideal model delta sigma weight residual 1.334 1.515 -0.182 2.34e-02 1.83e+03 6.02e+01 bond pdb=" C LEU B 229 " pdb=" N PRO B 230 " ideal model delta sigma weight residual 1.334 1.463 -0.129 2.34e-02 1.83e+03 3.03e+01 bond pdb=" C LEU A 229 " pdb=" N PRO A 230 " ideal model delta sigma weight residual 1.334 1.437 -0.103 2.34e-02 1.83e+03 1.95e+01 bond pdb=" C PRO A 25 " pdb=" N PRO A 26 " ideal model delta sigma weight residual 1.334 1.431 -0.097 2.34e-02 1.83e+03 1.71e+01 bond pdb=" C CYS A 336 " pdb=" N PRO A 337 " ideal model delta sigma weight residual 1.334 1.430 -0.097 2.34e-02 1.83e+03 1.70e+01 ... (remaining 46972 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.04: 75331 1.04 - 2.08: 3043 2.08 - 3.13: 169 3.13 - 4.17: 76 4.17 - 5.21: 9 Bond angle restraints: 78628 Sorted by residual: angle pdb=" C ASN B 87 " pdb=" CA ASN B 87 " pdb=" CB ASN B 87 " ideal model delta sigma weight residual 116.34 111.46 4.88 1.40e+00 5.10e-01 1.22e+01 angle pdb=" C LYS B 147 " pdb=" CA LYS B 147 " pdb=" CB LYS B 147 " ideal model delta sigma weight residual 110.42 115.63 -5.21 1.99e+00 2.53e-01 6.86e+00 angle pdb=" C LYS A 147 " pdb=" CA LYS A 147 " pdb=" CB LYS A 147 " ideal model delta sigma weight residual 110.42 115.62 -5.20 1.99e+00 2.53e-01 6.82e+00 angle pdb=" N GLY B1044 " pdb=" CA GLY B1044 " pdb=" C GLY B1044 " ideal model delta sigma weight residual 111.95 114.23 -2.28 9.50e-01 1.11e+00 5.78e+00 angle pdb=" N GLY A 757 " pdb=" CA GLY A 757 " pdb=" C GLY A 757 " ideal model delta sigma weight residual 110.86 115.05 -4.19 1.84e+00 2.95e-01 5.18e+00 ... (remaining 78623 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 22986 17.99 - 35.98: 460 35.98 - 53.97: 260 53.97 - 71.96: 332 71.96 - 89.95: 69 Dihedral angle restraints: 24107 sinusoidal: 11781 harmonic: 12326 Sorted by residual: dihedral pdb=" SG CYS A 738 " pdb=" CB CYS A 760 " pdb=" SG CYS A 760 " pdb=" CA CYS A 760 " ideal model delta sinusoidal sigma weight residual 79.00 3.12 75.88 1 2.00e+01 2.50e-03 1.81e+01 dihedral pdb=" CA LYS A 795 " pdb=" C LYS A 795 " pdb=" N ASP A 796 " pdb=" CA ASP A 796 " ideal model delta harmonic sigma weight residual 180.00 159.90 20.10 0 5.00e+00 4.00e-02 1.62e+01 dihedral pdb=" CA ASN D 149 " pdb=" C ASN D 149 " pdb=" N LYS D 150 " pdb=" CA LYS D 150 " ideal model delta harmonic sigma weight residual 180.00 -160.66 -19.34 0 5.00e+00 4.00e-02 1.50e+01 ... (remaining 24104 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 3083 0.030 - 0.060: 1057 0.060 - 0.090: 198 0.090 - 0.120: 272 0.120 - 0.149: 45 Chirality restraints: 4655 Sorted by residual: chirality pdb=" CA ILE B 714 " pdb=" N ILE B 714 " pdb=" C ILE B 714 " pdb=" CB ILE B 714 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.58e-01 chirality pdb=" CA ILE A 235 " pdb=" N ILE A 235 " pdb=" C ILE A 235 " pdb=" CB ILE A 235 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.34e-01 chirality pdb=" CA ILE A 714 " pdb=" N ILE A 714 " pdb=" C ILE A 714 " pdb=" CB ILE A 714 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.31e-01 ... (remaining 4652 not shown) Planarity restraints: 7431 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLN A 563 " -0.121 2.00e-02 2.50e+03 1.37e-01 2.80e+02 pdb=" CD GLN A 563 " -0.001 2.00e-02 2.50e+03 pdb=" OE1 GLN A 563 " 0.124 2.00e-02 2.50e+03 pdb=" NE2 GLN A 563 " -0.003 2.00e-02 2.50e+03 pdb="HE21 GLN A 563 " 0.204 2.00e-02 2.50e+03 pdb="HE22 GLN A 563 " -0.201 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 121 " -0.079 2.00e-02 2.50e+03 8.41e-02 1.06e+02 pdb=" CG ASN A 121 " 0.009 2.00e-02 2.50e+03 pdb=" OD1 ASN A 121 " 0.073 2.00e-02 2.50e+03 pdb=" ND2 ASN A 121 " 0.000 2.00e-02 2.50e+03 pdb="HD21 ASN A 121 " 0.123 2.00e-02 2.50e+03 pdb="HD22 ASN A 121 " -0.126 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN A 239 " -0.064 2.00e-02 2.50e+03 7.03e-02 7.42e+01 pdb=" CD GLN A 239 " 0.001 2.00e-02 2.50e+03 pdb=" OE1 GLN A 239 " 0.064 2.00e-02 2.50e+03 pdb=" NE2 GLN A 239 " -0.002 2.00e-02 2.50e+03 pdb="HE21 GLN A 239 " 0.104 2.00e-02 2.50e+03 pdb="HE22 GLN A 239 " -0.103 2.00e-02 2.50e+03 ... (remaining 7428 not shown) Histogram of nonbonded interaction distances: 1.57 - 2.17: 1087 2.17 - 2.78: 68473 2.78 - 3.39: 101831 3.39 - 3.99: 140669 3.99 - 4.60: 214980 Nonbonded interactions: 527040 Sorted by model distance: nonbonded pdb=" OD1 ASN B1135 " pdb=" H THR B1136 " model vdw 1.567 2.450 nonbonded pdb=" OD1 ASN A1135 " pdb=" H THR A1136 " model vdw 1.572 2.450 nonbonded pdb=" O ILE B 742 " pdb="HH11 ARG B1000 " model vdw 1.604 2.450 nonbonded pdb=" O SER B 438 " pdb=" H LEU B 441 " model vdw 1.610 2.450 nonbonded pdb=" HH TYR B 756 " pdb=" OD1 ASP B 994 " model vdw 1.615 2.450 ... (remaining 527035 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model 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 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 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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 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 \ 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 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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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name SG )) or (resid 852 and (na \ me N or name CA or name C or name O or name CB )) or (resid 853 and (name N or n \ ame CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ NE2)) or (resid 854 and (name N or name CA or name C or name O or name CB or nam \ e CG or name CD or name CE or name NZ )) or (resid 855 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or n \ ame CE2 or name CZ )) or (resid 856 and (name N or name CA or name C or name O o \ r name CB or name CG or name OD1 or name ND2)) or (resid 857 and (name N or name \ CA or name C or name O )) or (resid 858 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD1 or name CD2)) or (resid 859 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 860 \ and (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) \ or (resid 861 and (name N or name CA or name C or name O 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\ ame N or name CA or name C or name O or name CB or name OG )) or (resid 885 and \ (name N or name CA or name C or name O )) or (resid 886 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name NE1 or \ name CE2 or name CE3 or name CZ2 or name CZ3 or name CH2)) or (resid 887 and (na \ me N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (res \ id 888 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 889 and (name N \ or name CA or name C or name O )) or (resid 890 and (name N or name CA or name C \ or name O or name CB )) or (resid 891 and (name N or name CA or name C or name \ O )) or (resid 892 through 893 and (name N or name CA or name C or name O or nam \ e CB )) or (resid 894 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2)) or (resid 895 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 8 \ 96 and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 \ or name CD1)) or (resid 897 and (name N or name CA or name C or name O or name \ CB or name CG or name CD )) or (resid 898 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or na \ me CZ )) or (resid 899 and (name N or name CA or name C or name O or name CB )) \ or (resid 900 and (name N or name CA or name C or name O or name CB or name CG o \ r name SD or name CE )) or (resid 901 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 902 and (n \ ame N or name CA or name C or name O or name CB or name CG or name SD or name CE \ )) or (resid 903 and (name N or name CA or name C or name O or name CB )) or (r \ esid 904 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 905 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 906 and (name N or name C \ A or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 907 and (name N or name CA or name C or name \ O or name CB or name CG or name OD1 or name ND2)) or (resid 908 and (name N or \ name CA or name C or name O )) or (resid 909 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 910 and (name \ N or name CA or name C or name O )) or (resid 911 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 912 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 913 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me OE1 or name NE2)) or (resid 914 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2)) or (resid 915 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 916 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2)) or (resid 917 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or \ (resid 918 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name OE1 or name OE2)) or (resid 919 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name ND2)) or (resid 920 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 921 and (name N or name CA or name C or name O or name C \ B or name CG or name CD or name CE or name NZ )) or (resid 922 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 923 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2 or name CD1)) or (resid 924 and (name N or name CA or name C or name O or \ name CB )) or (resid 925 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name ND2)) or (resid 926 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resi \ d 927 and (name N or name CA or name C or name O or name CB or name CG or name C \ D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 928 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 929 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 930 and (name N or name CA or name C or name O or name CB )) or (resid \ 931 and (name N or name CA or name C or name O or name CB or name CG1 or name C \ G2 or name CD1)) or (resid 932 and (name N or name CA or name C or name O )) or \ (resid 933 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 934 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 935 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 936 and (name N or name CA or name C or name O or name C \ B or name CG or name OD1 or name OD2)) or (resid 937 and (name N or name CA or n \ ame C or name O or name CB or name OG )) or (resid 938 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 939 \ through 940 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 941 and (name N or name CA or name C or name O or name CB or name OG1 \ or name CG2)) or (resid 942 and (name N or name CA or name C or name O or name C \ B )) or (resid 943 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 944 and (name N or name CA or name C or name O or name CB )) or \ (resid 945 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or (resid 946 and (name N or name CA or name C or name O \ )) or (resid 947 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name CE or name NZ )) or (resid 948 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 949 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 950 and (name N or name CA or name C or name O or n \ ame CB or name CG or name OD1 or name OD2)) or (resid 951 through 952 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 953 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 954 and (name N or name CA or name C or 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nam \ e C or name O or name CB or name CG or name CD or name CE or name NZ )) or (resi \ d 965 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name NE2)) or (resid 966 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2)) or (resid 967 through 968 a \ nd (name N or name CA or name C or name O or name CB or name OG )) or (resid 969 \ and (name N or name CA or name C or name O or name CB or name CG or name OD1 or \ name ND2)) or (resid 970 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (res \ id 971 and (name N or name CA or name C or name O )) or (resid 972 and (name N o \ r name CA or name C or name O or name CB )) or (resid 973 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid \ 974 through 975 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 976 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 977 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2)) or (resid 978 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 97 \ 9 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name OD2)) or (resid 980 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2 or name CD1)) or (resid 981 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 982 an \ d (name N or name CA or name C or name O or name CB or name OG )) or (resid 983 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame NE or name CZ or name NH1 or name NH2)) or (resid 984 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 9 \ 85 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name OD2)) or (resid 986 through 987 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 988 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (r \ esid 989 and (name N or name CA or name C or name O or name CB )) or (resid 990 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 991 and (name N or name CA or name C or name O o \ r name CB or name CG1 or name CG2)) or (resid 992 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resi \ d 993 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 994 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name OD2)) or (resid 995 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or na \ me NH1 or name NH2)) or (resid 996 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2)) or (resid 997 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resi \ d 998 and (name N or name CA or name C or name O or name CB or name OG1 or name \ CG2)) or (resid 999 and (name N or name CA or name C or name O )) or (resid 1000 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 1001 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 1002 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name NE2)) or (resid 1003 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 1004 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2)) or (resid 1005 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 1006 and (name N or name CA or name C or name O or name \ CB or name OG1 or name CG2)) or (resid 1007 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ or name OH )) or (resid 1008 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 1009 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 1010 through 1011 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name NE2)) or (resid 1012 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2)) or (resid 1013 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (r \ esid 1014 and (name N or name CA or name C or 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CD2)) or (resid 1025 thro \ ugh 1026 and (name N or name CA or name C or name O or name CB )) or (resid 1027 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 1028 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 1029 and (name N or name CA or na \ me C or name O or name CB or name CG or name SD or name CE )) or (resid 1030 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 1031 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 1032 and (name N or name CA or name C or name O \ or name CB or name SG )) or (resid 1033 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 1034 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1035 \ and (name N or name CA or name C or name O )) or (resid 1036 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE \ 2)) or (resid 1037 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 1038 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name CE or name NZ )) or (resid 1039 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or n \ ame NH1 or name NH2)) or (resid 1040 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 1041 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 1042 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 1043 and (name N or name \ CA or name C or name O or name CB or name SG )) or (resid 1044 and (name N or na \ me CA or name C or name O )) or (resid 1045 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 1046 \ and (name N or name CA or name C or name O )) or (resid 1047 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or (resid 1048 and (name N or name CA or \ name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or na \ me NE2)) or (resid 1049 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 1050 and (name N or name CA or name \ C or name O or name CB or name CG or name SD or name CE )) or (resid 1051 and ( \ name N or name CA or name C or name O or name CB or name OG )) or (resid 1052 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 1053 and (name N or name \ CA or name C or name O or name CB or name CG or name CD )) or (resid 1054 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name NE2)) or (resid 1055 and (name N or name CA or name C or name O or nam \ e CB or name OG )) or (resid 1056 and (name N or name CA or name C or name O or \ name CB )) or (resid 1057 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 1058 and (name N or name CA or name C or name \ O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (r \ esid 1059 and (name N or name CA or name C or name O )) or (resid 1060 through 1 \ 061 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 1062 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1063 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 1064 and (name N or name CA or name C or name O or name CB \ or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 1065 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 1066 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 1067 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name O \ H )) or (resid 1068 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2)) or (resid 1069 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 1070 and (name N or name CA or name \ C or name O or name CB )) or (resid 1071 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 1072 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name OE2)) or (resid 1073 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name CE or name NZ )) or (resid 1074 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2) \ ) or (resid 1075 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1076 t \ hrough 1077 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 1078 and (name N or name CA or name C or name O or name CB \ )) or (resid 1079 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 1080 and (name N or name CA or name C or name O or n \ ame CB )) or (resid 1081 and (name N or name CA or name C or name O or name CB o \ r name CG1 or name CG2 or name CD1)) or (resid 1082 and (name N or name CA or na \ me C or name O or name CB or name SG )) or (resid 1083 and (name N or name CA or \ name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or n \ ame NE2)) or (resid 1084 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name OD2)) or (resid 1085 and (name N or name CA or nam \ e C or name O )) or (resid 1086 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name CE or name NZ )) or (resid 1087 and (name N \ or name CA or name C or name O or name CB )) or (resid 1088 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 \ or name NE2)) or (resid 1089 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 1090 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )) or (resid 1091 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid \ 1092 and (name N or name CA or name C or name O or name CB or name CG or name CD \ or name OE1 or name OE2)) or (resid 1093 and (name N or name CA or name C or na \ me O )) or (resid 1094 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2)) or (resid 1095 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name C \ Z )) or (resid 1096 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2)) or (resid 1097 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 1098 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name ND2)) or (resid 1099 and (name N or n \ ame CA or name C or name O )) or (resid 1100 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1101 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 \ or name NE2)) or (resid 1102 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or na \ me CZ2 or name CZ3 or name CH2)) or (resid 1103 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 \ or name CZ )) or (resid 1104 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 1105 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1106 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE2) \ ) or (resid 1107 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 1108 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 1109 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1 \ 110 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1111 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 1112 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 1113 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid \ 1114 through 1115 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2 or name CD1)) or (resid 1116 through 1117 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 1118 and (na \ me N or name CA or name C or name O or name CB or name CG or name OD1 or name OD \ 2)) or (resid 1119 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 1120 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1121 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 1122 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2)) or (resid 1123 and (name N or name CA \ or name C or name O or name CB or name OG )) or (resid 1124 and (name N or name \ CA or name C or name O )) or (resid 1125 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 1126 and (name N o \ r name CA or name C or name O or name CB or name SG )) or (resid 1127 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 1128 through 1129 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 1130 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1131 and (name \ N or name CA or name C or name O )) or (resid 1132 and (name N or name CA or na \ me C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1133 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 1134 through 1135 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name ND2)) or (resid 1136 and (name N or name CA or n \ ame C or name O or name CB or name OG1 or name CG2)) or (resid 1137 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 11 \ 38 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1139 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 1140 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD )) or (resid 1141 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD1 or name CD2)) or (resid 1142 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE \ 2)) or (resid 1143 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 1144 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name OE2)) or (resid 1145 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 1146 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name OD2)) or (resid 1147 and (name N or name CA or name C or na \ me O or name CB or name OG )))) selection = (chain '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 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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 \ 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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 \ name O or name CB or name CG or name CD )) or (resid 385 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 386 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ )) or (resid 387 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 388 and (name N or name CA or na \ me C or name O or 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or name O or name CB )) or (resid 398 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or \ (resid 399 and (name N or name CA or name C or name O or name CB or name OG )) o \ r (resid 400 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 401 and (n \ ame N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (re \ sid 402 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2 or name CD1)) or (resid 403 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or \ (resid 404 and (name N or name CA or name C or name O )) or (resid 405 and (nam \ e N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2 \ )) or (resid 406 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name 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or name CB or name CG1 or name CG2 or name CD1)) or (resid \ 473 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 474 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name NE2)) or (resid 475 and (name N or name CA or name C or name O or na \ me CB )) or (resid 476 and (name N or name CA or name C or name O )) or (resid 4 \ 77 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 478 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2)) or (resid 479 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 480 and (name N or name CA or name C or name O or na \ me CB or name SG )) or (resid 481 and (name N or name CA or name C or name O or \ name CB or name CG or name OD1 or name ND2)) or (resid 482 and (name N or name C \ A or name C or name O )) or (resid 483 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 484 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (r \ esid 485 and (name N or name CA or name C or name O )) or (resid 486 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 487 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 488 and ( \ name N or name CA or name C or name O or name CB or name SG )) or (resid 489 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 490 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ )) or (resid 491 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 492 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (re \ sid 493 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name NE2)) or (resid 494 and (name N or name CA or name C or \ name O or name CB or name OG )) or (resid 495 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 o \ r name CZ or name OH )) or (resid 496 and (name N or name CA or name C or name O \ )) or (resid 497 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 498 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me OE1 or name NE2)) or (resid 499 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 500 and (name N or name CA or name C \ or name O or name CB or name OG1 or name CG2)) or (resid 501 and (name N or nam \ e CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or (res \ id 502 and (name N or name CA or name C or name O )) or (resid 503 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 504 \ and (name N or name CA or name C or name O )) or (resid 505 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or (resid 506 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (r \ esid 507 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD )) or (resid 508 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) \ or (resid 509 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 510 through \ 512 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 513 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 514 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 515 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ )) or (resid 516 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name OE2)) or (resid 517 through 518 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2)) or (resid 519 and (name N or name CA or name C or name O or name CB or name \ CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 520 and (name N \ or name CA or name C or name O or name CB )) or (resid 521 and (name N or name C \ A or name C or name O or name CB or name CG or name CD )) or (resid 522 and (nam \ e N or name CA or name C or name O or name CB )) or (resid 523 and (name N or na \ me CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 524 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 525 and (name N or name CA or name C or name O or name CB or name SG )) o \ r (resid 526 and (name N or name CA or name C or name O )) or (resid 527 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD )) or (resi \ d 528 through 529 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name CE or name NZ )) or (resid 530 and (name N or name CA or n \ ame C or name O or name CB or name OG )) or (resid 531 and (name N or name CA or \ name C or name O or name CB or name OG1 or name CG2)) or (resid 532 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 533 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2)) or (resid 534 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 535 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name CE or name NZ )) or (re \ sid 536 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name ND2)) or (resid 537 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name CE or name NZ )) or (resid 538 and (name N \ or name CA or name C or name O or name CB or name SG )) or (resid 539 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 540 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name ND2)) or (resid 541 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or ( \ resid 542 and (name N or name CA or name C or name O or name CB or name CG or na \ me OD1 or name ND2)) or (resid 543 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ ) \ ) or (resid 544 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name ND2)) or (resid 545 and (name N or name CA or name C or nam \ e O )) or (resid 546 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD1 or name CD2)) or (resid 547 and (name N or name CA or name C o \ r name O or name CB or name OG1 or name CG2)) or (resid 548 and (name N or name \ CA or name C or name O )) or (resid 549 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 550 and (name N or name CA or \ name C or name O )) or (resid 551 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2)) or (resid 552 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2)) or (resid 553 and (na \ me N or name CA or name C or name O or name CB or name OG1 or name CG2)) or (res \ id 554 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name OE2)) or (resid 555 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 556 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 557 through 55 \ 8 and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name CE or name NZ )) or (resid 559 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ \ )) or (resid 560 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 561 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD )) or (resid 562 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ )) or (resid 563 through 564 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid \ 565 and (name N or name CA or name C or name O or name CB or name CG or name CD \ 1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 566 and (name N or \ name CA or name C or name O )) or (resid 567 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or n \ ame NH2)) or (resid 568 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name OD2)) or (resid 569 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 570 and ( \ name N or name CA or name C or name O or name CB )) or (resid 571 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) or \ (resid 572 through 573 and (name N or name CA or name C or name O or name CB or \ name OG1 or name CG2)) or (resid 574 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name OD2)) or (resid 575 and (name N or nam \ e CA or name C or name O or name CB )) or (resid 576 and (name N or name CA or n \ ame C or name O or name CB or name CG1 or name CG2)) or (resid 577 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name NE or nam \ e CZ or name NH1 or name NH2)) or (resid 578 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name OD2)) or (resid 579 and (name \ N or name CA or name C or name O or name CB or name CG or name CD )) or (resid 5 \ 80 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name OE1 or name NE2)) or (resid 581 and (name N or name CA or name C or name \ O or name CB or name OG1 or name CG2)) or (resid 582 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 583 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name OE2)) or (resid 584 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2 or name CD1)) or (resid 585 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 586 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 587 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 588 and (name N or name CA o \ r name C or name O or name CB or name OG1 or name CG2)) or (resid 589 and (name \ N or name CA or name C or name O or name CB or name CG or name CD )) or (resid 5 \ 90 and (name N or name CA or name C or name O or name CB or name SG )) or (resid \ 591 and (name N or name CA or name C or name O or name CB or name OG )) or (res \ id 592 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 593 through 594 \ and (name N or name CA or name C or name O )) or (resid 595 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 596 and (n \ ame N or name CA or name C or name O or name CB or name OG )) or (resid 597 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or ( \ resid 598 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2 or name CD1)) or (resid 599 and (name N or name CA or name C or name O o \ r name CB or name OG1 or name CG2)) or (resid 600 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or (resid 601 and (name N or na \ me CA or name C or name O )) or (resid 602 and (name N or name CA or name C or n \ ame O or name CB or name OG1 or name CG2)) or (resid 603 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 60 \ 4 and (name N or name CA or name C or name O or name CB or name OG1 or name CG2) \ ) or (resid 605 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 606 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 607 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 608 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 609 and (name N or name CA or name C or name O or name CB )) or (resid \ 610 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 611 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2)) or (resid 612 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or n \ ame CZ or name OH )) or (resid 613 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name OE1 or name NE2)) or (resid 614 and (name \ N or name CA or name C or name O )) or (resid 615 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 616 and (name N or \ name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or ( \ resid 617 and (name N or name CA or name C or name O or name CB or name SG )) or \ (resid 618 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 619 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name OE2)) or (resid 620 and (name N or nam \ e CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 641 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 642 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2)) or (resid 643 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ ) \ ) or (resid 644 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name OE1 or name NE2)) or (resid 645 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 646 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name NE or name \ CZ or name NH1 or name NH2)) or (resid 647 and (name N or name CA or name C or \ name O or name CB )) or (resid 648 and (name N or name CA or name C or name O )) \ or (resid 649 and (name N or name CA or name C or name O or name CB or name SG \ )) or (resid 650 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or (resid 651 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1)) or (resid 652 and (name N \ or name CA or name C or name O )) or (resid 653 and (name N or name CA or name C \ or name O or name CB )) or (resid 654 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 655 and ( \ name N or name CA or name C or name O or name CB or name CG or name ND1 or name \ CD2 or name CE1 or name NE2)) or (resid 656 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 657 through 658 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) \ or (resid 659 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 660 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (r \ esid 661 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD or name OE1 or name OE2)) or (resid 662 and (name N or name CA or name C or \ name O or name CB or name SG )) or (resid 663 and (name N or name CA or name C \ or name O or name CB or name CG or name OD1 or name OD2)) or (resid 664 and (nam \ e N or name CA or 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(name N or name CA or name C or name O or name CB or na \ me CG or name CD or name OE1 or name NE2)) or (resid 676 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 689 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 690 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 691 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 692 through 693 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2 or name CD1)) or (resid 694 and (name N \ or name CA or name C or name O or name CB )) or (resid 695 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ or name OH )) or (resid 696 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 697 and (name N or \ name CA or name C or name O or name 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)) or (resid 708 and (name N \ or name CA or name C or name O or name CB or name OG )) or (resid 709 through 71 \ 0 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name ND2)) or (resid 711 and (name N or name CA or name C or name O or name CB \ or name OG )) or (resid 712 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 713 and (name N or name CA or \ name C or name O or name CB )) or (resid 714 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 715 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD )) or (resid \ 716 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2)) or (resid 717 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 718 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name 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(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 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name CZ )) or (resid 889 and (name N \ or name CA or name C or name O )) or (resid 890 and (name N or name CA or name C \ or name O or name CB )) or (resid 891 and (name N or name CA or name C or name \ O )) or (resid 892 through 893 and (name N or name CA or name C or name O or nam \ e CB )) or (resid 894 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2)) or (resid 895 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 8 \ 96 and (name N or name CA or name C or name O or name CB or name CG1 or name CG2 \ or name CD1)) or (resid 897 and (name N or name CA or name C or name O or name \ CB or name CG or name CD )) or (resid 898 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or na \ me CZ )) or (resid 899 and (name N or name CA or name C or name O or name CB )) \ or (resid 900 and (name N or name CA or name C or name 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D1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 928 and (name N o \ r name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) or \ (resid 929 and (name N or name CA or name C or name O or name CB or name OG )) \ or (resid 930 and (name N or name CA or name C or name O or name CB )) or (resid \ 931 and (name N or name CA or name C or name O or name CB or name CG1 or name C \ G2 or name CD1)) or (resid 932 and (name N or name CA or name C or name O )) or \ (resid 933 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name CE or name NZ )) or (resid 934 and (name N or name CA or name C o \ r name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 935 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 936 and (name N or name CA or name C or name O or name C \ B or name CG or name OD1 or name OD2)) or (resid 937 and (name N or name CA or n \ ame C or 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name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (res \ id 971 and (name N or name CA or name C or name O )) or (resid 972 and (name N o \ r name CA or name C or name O or name CB )) or (resid 973 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid \ 974 through 975 and (name N or name CA or name C or name O or name CB or name OG \ )) or (resid 976 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 977 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD1 or name CD2)) or (resid 978 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 97 \ 9 and (name N or name CA or name C or name O or name CB or name CG or name OD1 o \ r name OD2)) or (resid 980 and (name N or name CA or name C or name O or name CB \ or name CG1 or name CG2 or name CD1)) or (resid 981 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 982 an \ d (name N or name CA or name C or name O or name CB or name OG )) or (resid 983 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame NE or name CZ or name NH1 or name NH2)) or (resid 984 and (name N or name CA \ or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 9 \ 85 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name OD2)) or (resid 986 through 987 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or (resid 988 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (r \ esid 989 and (name N or name CA or name C or name O or name CB )) or (resid 990 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 991 and (name N or name CA or name C or name O o \ r name CB or name CG1 or name CG2)) or (resid 992 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resi \ d 993 and (name N or name CA or name C or name O or name CB or name CG1 or name \ CG2 or name CD1)) or (resid 994 and (name N or name CA or name C or name O or na \ me CB or name CG or name OD1 or name OD2)) or (resid 995 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or na \ me NH1 or name NH2)) or (resid 996 and (name N or name CA or name C or name O or \ name CB or name CG or name CD1 or name CD2)) or (resid 997 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resi \ d 998 and (name N or name CA or name C or name O or name CB or name OG1 or name \ CG2)) or (resid 999 and (name N or name CA or name C or name O )) or (resid 1000 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 1001 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid \ 1002 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name NE2)) or (resid 1003 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 1004 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD1 or name CD2)) or (resid 1005 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 1006 and (name N or name CA or name C or name O or name \ CB or name OG1 or name CG2)) or (resid 1007 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ or name OH )) or (resid 1008 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 1009 and (name N or name CA or na \ me C or name O or name CB or name OG1 or name CG2)) or (resid 1010 through 1011 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name NE2)) or (resid 1012 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2)) or (resid 1013 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (r \ esid 1014 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name NE or name CZ or name NH1 or name NH2)) or (resid 1015 through 101 \ 6 and (name N or name CA or name C or name O or name CB )) or (resid 1017 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name OE2)) or (resid 1018 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2 or name CD1)) or (resid 1019 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or n \ ame NH1 or name NH2)) or (resid 1020 and (name N or name CA or name C or name O \ or name CB )) or (resid 1021 and (name N or name CA or name C or name O or name \ CB or name OG )) or (resid 1022 and (name N or name CA or name C or name O or na \ me CB )) or (resid 1023 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 1024 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1025 thro \ ugh 1026 and (name N or name CA or name C or name O or name CB )) or (resid 1027 \ and (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) \ or (resid 1028 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name CE or name NZ )) or (resid 1029 and (name N or name CA or na \ me C or name O or name CB or name CG or name SD or name CE )) or (resid 1030 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 1031 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name OE2)) or (resid 1032 and (name N or name CA or name C or name O \ or name CB or name SG )) or (resid 1033 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or (resid 1034 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 1035 \ and (name N or name CA or name C or name O )) or (resid 1036 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE \ 2)) or (resid 1037 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 1038 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name CE or name NZ )) or (resid 1039 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or n \ ame NH1 or name NH2)) or (resid 1040 and (name N or name CA or name C or name O \ or name CB or name CG1 or name CG2)) or (resid 1041 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 1042 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 1043 and (name N or name \ CA or name C or name O or name CB or name SG )) or (resid 1044 and (name N or na \ me CA or name C or name O )) or (resid 1045 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ )) or (resid 1046 \ and (name N or name CA or name C or name O )) or (resid 1047 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or (resid 1048 and (name N or name CA or \ name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or na \ me NE2)) or (resid 1049 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2)) or (resid 1050 and (name N or name CA or name \ C or name O or name CB or name CG or name SD or name CE )) or (resid 1051 and ( \ name N or name CA or name C or name O or name CB or name OG )) or (resid 1052 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2 or name CE1 or name CE2 or name CZ )) or (resid 1053 and (name N or name \ CA or name C or name O or name CB or name CG or name CD )) or (resid 1054 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD or name OE \ 1 or name NE2)) or (resid 1055 and (name N or name CA or name C or name O or nam \ e CB or name OG )) or (resid 1056 and (name N or name CA or name C or name O or \ name CB )) or (resid 1057 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )) or (resid 1058 and (name N or name CA or name C or name \ O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (r \ esid 1059 and (name N or name CA or name C or name O )) or (resid 1060 through 1 \ 061 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or (resid 1062 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1063 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2)) or (resid 1064 and (name N or name CA or name C or name O or name CB \ or name CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 1065 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or \ (resid 1066 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 1067 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name O \ H )) or (resid 1068 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2)) or (resid 1069 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 1070 and (name N or name CA or name \ C or name O or name CB )) or (resid 1071 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 1072 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name OE2)) or (resid 1073 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name CE or name NZ )) or (resid 1074 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2) \ ) or (resid 1075 and (name N or name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1076 t \ hrough 1077 and (name N or name CA or name C or name O or name CB or name OG1 or \ name CG2)) or (resid 1078 and (name N or name CA or name C or name O or name CB \ )) or (resid 1079 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 1080 and (name N or name CA or name C or name O or n \ ame CB )) or (resid 1081 and (name N or name CA or name C or name O or name CB o \ r name CG1 or name CG2 or name CD1)) or (resid 1082 and (name N or name CA or na \ me C or name O or name CB or name SG )) or (resid 1083 and (name N or name CA or \ name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or n \ ame NE2)) or (resid 1084 and (name N or name CA or name C or name O or name CB o \ r name CG or name OD1 or name OD2)) or (resid 1085 and (name N or name CA or nam \ e C or name O )) or (resid 1086 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name CE or name NZ )) or (resid 1087 and (name N \ or name CA or name C or name O or name CB )) or (resid 1088 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 \ or name NE2)) or (resid 1089 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or \ (resid 1090 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )) or (resid 1091 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid \ 1092 and (name N or name CA or name C or name O or name CB or name CG or name CD \ or name OE1 or name OE2)) or (resid 1093 and (name N or name CA or name C or na \ me O )) or (resid 1094 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2)) or (resid 1095 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name C \ Z )) or (resid 1096 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2)) or (resid 1097 and (name N or name CA or name C or name O or \ name CB or name OG )) or (resid 1098 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name ND2)) or (resid 1099 and (name N or n \ ame CA or name C or name O )) or (resid 1100 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1101 and (name N or name \ CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 \ or name NE2)) or (resid 1102 and (name N or name CA or name C or name O or name \ CB or name CG or name CD1 or name CD2 or name NE1 or name CE2 or name CE3 or na \ me CZ2 or name CZ3 or name CH2)) or (resid 1103 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 \ or name CZ )) or (resid 1104 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 1105 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1106 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE2) \ ) or (resid 1107 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 1108 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ ND2)) or (resid 1109 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 1 \ 110 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1111 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 1112 and (name N or name CA or name C or name O or \ name CB or name CG or name CD )) or (resid 1113 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid \ 1114 through 1115 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2 or name CD1)) or (resid 1116 through 1117 and (name N or name CA \ or name C or name O or name CB or name OG1 or name CG2)) or (resid 1118 and (na \ me N or name CA or name C or name O or name CB or name CG or name OD1 or name OD \ 2)) or (resid 1119 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or (resid 1120 and (name N or name CA or name C or \ name O or name CB or name OG1 or name CG2)) or (resid 1121 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 \ or name CE2 or name CZ )) or (resid 1122 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2)) or (resid 1123 and (name N or name CA \ or name C or name O or name CB or name OG )) or (resid 1124 and (name N or name \ CA or name C or name O )) or (resid 1125 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 1126 and (name N o \ r name CA or name C or name O or name CB or name SG )) or (resid 1127 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 1128 through 1129 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 1130 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1131 and (name \ N or name CA or name C or name O )) or (resid 1132 and (name N or name CA or na \ me C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 1133 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 1134 through 1135 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name ND2)) or (resid 1136 and (name N or name CA or n \ ame C or name O or name CB or name OG1 or name CG2)) or (resid 1137 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 11 \ 38 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 1139 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or name \ OD2)) or (resid 1140 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD )) or (resid 1141 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD1 or name CD2)) or (resid 1142 and (name N or nam \ e CA or name C or name O or name CB or name CG or name CD or name OE1 or name NE \ 2)) or (resid 1143 and (name N or name CA or name C or name O or name CB or name \ CG or name CD )) or (resid 1144 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name OE2)) or (resid 1145 and (name \ N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) \ or (resid 1146 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name OD2)) or (resid 1147 and (name N or name CA or name C or na \ me O or name CB or name OG )))) selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators 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: 0.010 Normalize map: mean=0, sd=1: 2.900 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.280 Extract box with map and model: 0.630 Check model and map are aligned: 0.130 Set scattering table: 0.110 Process input model: 43.420 Find NCS groups from input model: 0.970 Set up NCS constraints: 0.070 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:1.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 49.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6276 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.182 30687 Z= 0.119 Angle : 0.405 5.210 41762 Z= 0.238 Chirality : 0.040 0.149 4655 Planarity : 0.002 0.038 5411 Dihedral : 7.110 79.637 11003 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 12.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % 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: -1.96 (0.11), residues: 3763 helix: -2.13 (0.12), residues: 988 sheet: -0.73 (0.15), residues: 729 loop : -1.00 (0.12), residues: 2046 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D 44 TYR 0.019 0.001 TYR A 145 PHE 0.013 0.001 PHE B 133 TRP 0.018 0.001 TRP D 436 HIS 0.003 0.000 HIS C 535 Details of bonding type rmsd covalent geometry : bond 0.00236 (30645) covalent geometry : angle 0.40420 (41678) SS BOND : bond 0.00157 ( 42) SS BOND : angle 0.77870 ( 84) hydrogen bonds : bond 0.28066 ( 1171) hydrogen bonds : angle 9.60675 ( 3300) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1005 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1005 time to evaluate : 1.397 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: D 708 SER cc_start: 0.7286 (t) cc_final: 0.6697 (m) REVERT: D 816 SER cc_start: 0.7397 (p) cc_final: 0.5788 (t) REVERT: D 882 ILE cc_start: 0.8129 (mt) cc_final: 0.7842 (mt) REVERT: C 63 ASN cc_start: 0.7885 (m-40) cc_final: 0.7586 (t0) REVERT: C 121 ASN cc_start: 0.8640 (m-40) cc_final: 0.8203 (p0) REVERT: C 123 MET cc_start: 0.3551 (mtp) cc_final: 0.3267 (tpt) REVERT: C 383 MET cc_start: 0.8634 (mtp) cc_final: 0.8421 (mtm) REVERT: C 566 TRP cc_start: -0.0239 (p-90) cc_final: -0.0513 (p-90) REVERT: C 582 ARG cc_start: 0.6192 (ttt180) cc_final: 0.5624 (mmm160) REVERT: A 574 ASP cc_start: 0.6763 (p0) cc_final: 0.6109 (p0) REVERT: A 763 LEU cc_start: 0.8683 (mt) cc_final: 0.8231 (mt) REVERT: A 980 ILE cc_start: 0.7934 (pt) cc_final: 0.7512 (mm) REVERT: B 229 LEU cc_start: 0.7389 (mt) cc_final: 0.7176 (mp) REVERT: B 729 VAL cc_start: 0.9423 (t) cc_final: 0.9189 (t) REVERT: B 1030 SER cc_start: 0.8635 (m) cc_final: 0.8335 (t) outliers start: 0 outliers final: 0 residues processed: 1005 average time/residue: 0.3783 time to fit residues: 584.9824 Evaluate side-chains 548 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 548 time to evaluate : 1.243 ------------------------------------------------------------------------------- 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: 10.0000 chunk 215 optimal weight: 0.9990 chunk 20 optimal weight: 8.9990 chunk 132 optimal weight: 6.9990 chunk 261 optimal weight: 4.9990 chunk 248 optimal weight: 2.9990 chunk 207 optimal weight: 8.9990 chunk 155 optimal weight: 9.9990 chunk 244 optimal weight: 3.9990 chunk 183 optimal weight: 6.9990 chunk 298 optimal weight: 3.9990 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 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 134 GLN D 173 GLN D 207 HIS ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 343 ASN D 394 ASN D 414 GLN D 474 GLN ** D 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 655 HIS ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 920 GLN ** D 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 965 GLN ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1071 GLN ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1106 GLN ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 210 ASN C 221 GLN C 228 HIS C 241 HIS C 373 HIS ** C 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 401 HIS C 508 ASN C 524 GLN C 526 GLN C 572 ASN A 165 ASN ** A 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 907 ASN A 965 GLN A1074 ASN A1101 HIS ** B 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 ASN B 762 GLN ** B 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 GLN B1011 GLN ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1074 ASN B1108 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4342 r_free = 0.4342 target = 0.149045 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.115362 restraints weight = 248149.502| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3822 r_free = 0.3822 target = 0.118321 restraints weight = 107092.934| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.119305 restraints weight = 62252.140| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.120127 restraints weight = 41471.836| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3860 r_free = 0.3860 target = 0.120595 restraints weight = 35726.961| |-----------------------------------------------------------------------------| r_work (final): 0.3833 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7101 moved from start: 0.4655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.195 30687 Z= 0.276 Angle : 0.679 9.196 41762 Z= 0.370 Chirality : 0.045 0.272 4655 Planarity : 0.005 0.049 5411 Dihedral : 4.004 31.501 4077 Min Nonbonded Distance : 2.277 Molprobity Statistics. All-atom Clashscore : 25.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 3.16 % Allowed : 9.77 % Favored : 87.07 % 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: -0.86 (0.12), residues: 3763 helix: -0.16 (0.14), residues: 1069 sheet: -0.46 (0.16), residues: 747 loop : -0.76 (0.13), residues: 1947 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG C 245 TYR 0.034 0.002 TYR A 707 PHE 0.022 0.002 PHE D 515 TRP 0.021 0.002 TRP B 353 HIS 0.011 0.002 HIS C 195 Details of bonding type rmsd covalent geometry : bond 0.00569 (30645) covalent geometry : angle 0.67500 (41678) SS BOND : bond 0.01726 ( 42) SS BOND : angle 1.76635 ( 84) hydrogen bonds : bond 0.06089 ( 1171) hydrogen bonds : angle 6.45723 ( 3300) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 639 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 534 time to evaluate : 1.440 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: D 40 ASP cc_start: 0.4892 (p0) cc_final: 0.4563 (p0) REVERT: D 186 PHE cc_start: 0.3963 (m-10) cc_final: 0.3759 (m-10) REVERT: D 237 ARG cc_start: 0.7252 (ptp-170) cc_final: 0.7025 (ptp-170) REVERT: D 451 TYR cc_start: 0.7410 (m-10) cc_final: 0.7191 (m-80) REVERT: D 707 TYR cc_start: 0.8090 (t80) cc_final: 0.7632 (t80) REVERT: D 708 SER cc_start: 0.8869 (t) cc_final: 0.8604 (m) REVERT: D 740 MET cc_start: 0.8826 (mmm) cc_final: 0.8468 (tmm) REVERT: D 823 PHE cc_start: 0.8638 (OUTLIER) cc_final: 0.8138 (t80) REVERT: D 864 LEU cc_start: 0.9197 (tp) cc_final: 0.8818 (tt) REVERT: D 954 GLN cc_start: 0.8829 (tp40) cc_final: 0.8150 (tm-30) REVERT: D 968 SER cc_start: 0.9437 (t) cc_final: 0.9231 (p) REVERT: C 123 MET cc_start: 0.3366 (mtp) cc_final: 0.3056 (tpt) REVERT: C 249 MET cc_start: 0.1147 (OUTLIER) cc_final: 0.0551 (mtt) REVERT: C 376 MET cc_start: 0.5238 (mtt) cc_final: 0.4843 (mtt) REVERT: A 153 MET cc_start: 0.4513 (mpp) cc_final: 0.3622 (pmm) REVERT: A 204 TYR cc_start: 0.8653 (m-80) cc_final: 0.8208 (m-80) REVERT: A 422 ASN cc_start: 0.3202 (m-40) cc_final: 0.2988 (m-40) REVERT: A 1002 GLN cc_start: 0.8335 (tm-30) cc_final: 0.7953 (tm-30) REVERT: A 1031 GLU cc_start: 0.8261 (mt-10) cc_final: 0.8050 (mt-10) REVERT: A 1040 VAL cc_start: 0.9165 (t) cc_final: 0.8895 (m) REVERT: A 1042 PHE cc_start: 0.8711 (t80) cc_final: 0.8411 (t80) REVERT: B 81 ASN cc_start: 0.6788 (t0) cc_final: 0.6403 (m-40) REVERT: B 153 MET cc_start: 0.4210 (mpp) cc_final: 0.3663 (mpp) REVERT: B 574 ASP cc_start: 0.8480 (p0) cc_final: 0.8263 (p0) REVERT: B 732 THR cc_start: 0.8222 (m) cc_final: 0.7878 (p) REVERT: B 779 GLN cc_start: 0.9142 (tp40) cc_final: 0.8889 (tp-100) REVERT: B 859 THR cc_start: 0.9252 (m) cc_final: 0.8984 (p) REVERT: B 864 LEU cc_start: 0.8882 (tp) cc_final: 0.8653 (tp) outliers start: 105 outliers final: 75 residues processed: 611 average time/residue: 0.3311 time to fit residues: 325.5598 Evaluate side-chains 497 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 77 poor density : 420 time to evaluate : 1.402 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 173 GLN Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 226 LEU Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 365 TYR Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 515 PHE Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 576 VAL Chi-restraints excluded: chain D residue 586 ASP Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 658 ASN Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 736 VAL Chi-restraints excluded: chain D residue 781 VAL Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 806 LEU Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 865 LEU Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 947 LYS Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 1001 LEU Chi-restraints excluded: chain D residue 1018 ILE 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 C residue 142 LEU Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 195 HIS Chi-restraints excluded: chain C residue 249 MET Chi-restraints excluded: chain C residue 292 ASP Chi-restraints excluded: chain C residue 504 PHE Chi-restraints excluded: chain C residue 552 GLN Chi-restraints excluded: chain C residue 572 ASN Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 54 LEU Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 87 ASN Chi-restraints excluded: chain A residue 144 TYR Chi-restraints excluded: chain A residue 194 PHE Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 293 LEU Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 734 THR Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 907 ASN Chi-restraints excluded: chain A residue 923 ILE Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 104 TRP Chi-restraints excluded: chain B residue 125 ASN Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 721 SER Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 985 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1009 THR Chi-restraints excluded: chain B residue 1071 GLN Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain B residue 1128 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 303 optimal weight: 0.2980 chunk 315 optimal weight: 0.0010 chunk 23 optimal weight: 0.7980 chunk 81 optimal weight: 3.9990 chunk 132 optimal weight: 0.9990 chunk 313 optimal weight: 10.0000 chunk 338 optimal weight: 2.9990 chunk 157 optimal weight: 0.0770 chunk 137 optimal weight: 8.9990 chunk 273 optimal weight: 0.3980 chunk 72 optimal weight: 3.9990 overall best weight: 0.3144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 66 HIS ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 173 GLN D 343 ASN ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 913 GLN D 957 GLN ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 24 GLN C 373 HIS C 380 GLN C 540 HIS ** A 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1074 ASN B 317 ASN B 542 ASN B 856 ASN B 954 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4367 r_free = 0.4367 target = 0.153042 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3792 r_free = 0.3792 target = 0.119040 restraints weight = 245513.450| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3847 r_free = 0.3847 target = 0.121963 restraints weight = 99573.006| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 64)----------------| | r_work = 0.3879 r_free = 0.3879 target = 0.123753 restraints weight = 55076.603| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3896 r_free = 0.3896 target = 0.124713 restraints weight = 37417.975| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 54)----------------| | r_work = 0.3909 r_free = 0.3909 target = 0.125427 restraints weight = 29662.035| |-----------------------------------------------------------------------------| r_work (final): 0.3879 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7030 moved from start: 0.5164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.081 30687 Z= 0.107 Angle : 0.491 10.251 41762 Z= 0.256 Chirality : 0.042 0.225 4655 Planarity : 0.003 0.037 5411 Dihedral : 3.591 25.407 4077 Min Nonbonded Distance : 2.327 Molprobity Statistics. All-atom Clashscore : 20.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 1.71 % Allowed : 12.45 % Favored : 85.84 % 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: -0.18 (0.13), residues: 3763 helix: 0.84 (0.16), residues: 1046 sheet: -0.23 (0.16), residues: 767 loop : -0.53 (0.13), residues: 1950 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A1107 TYR 0.022 0.001 TYR A 707 PHE 0.016 0.001 PHE C 274 TRP 0.033 0.001 TRP C 69 HIS 0.010 0.001 HIS C 195 Details of bonding type rmsd covalent geometry : bond 0.00227 (30645) covalent geometry : angle 0.48848 (41678) SS BOND : bond 0.00456 ( 42) SS BOND : angle 1.22099 ( 84) hydrogen bonds : bond 0.04899 ( 1171) hydrogen bonds : angle 5.70647 ( 3300) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 528 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 471 time to evaluate : 1.351 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: D 40 ASP cc_start: 0.4885 (p0) cc_final: 0.4513 (p0) REVERT: D 286 THR cc_start: 0.7636 (OUTLIER) cc_final: 0.7216 (p) REVERT: D 451 TYR cc_start: 0.7266 (m-10) cc_final: 0.7035 (m-80) REVERT: D 740 MET cc_start: 0.8701 (mmm) cc_final: 0.7781 (tmm) REVERT: D 823 PHE cc_start: 0.8770 (OUTLIER) cc_final: 0.7830 (t80) REVERT: D 883 THR cc_start: 0.8778 (m) cc_final: 0.8570 (m) REVERT: D 902 MET cc_start: 0.8620 (tpp) cc_final: 0.8374 (mmt) REVERT: D 954 GLN cc_start: 0.8720 (tp40) cc_final: 0.8065 (tm-30) REVERT: D 1102 TRP cc_start: 0.8629 (m100) cc_final: 0.8160 (m100) REVERT: C 376 MET cc_start: 0.5385 (mtt) cc_final: 0.4965 (mtt) REVERT: C 566 TRP cc_start: 0.0153 (p-90) cc_final: -0.0555 (p-90) REVERT: A 153 MET cc_start: 0.4525 (mpp) cc_final: 0.3634 (pmm) REVERT: A 1002 GLN cc_start: 0.8302 (tm-30) cc_final: 0.7909 (tm-30) REVERT: A 1031 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7907 (mt-10) REVERT: A 1040 VAL cc_start: 0.9098 (t) cc_final: 0.8812 (m) REVERT: B 153 MET cc_start: 0.4117 (mpp) cc_final: 0.3630 (mpp) REVERT: B 229 LEU cc_start: 0.8466 (mt) cc_final: 0.8096 (mp) REVERT: B 304 LYS cc_start: 0.8730 (mppt) cc_final: 0.8378 (ttmm) REVERT: B 574 ASP cc_start: 0.8478 (p0) cc_final: 0.8195 (p0) REVERT: B 732 THR cc_start: 0.8331 (m) cc_final: 0.7995 (p) outliers start: 57 outliers final: 40 residues processed: 507 average time/residue: 0.3194 time to fit residues: 263.1910 Evaluate side-chains 462 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 420 time to evaluate : 1.337 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 308 VAL Chi-restraints excluded: chain D residue 327 VAL Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 515 PHE Chi-restraints excluded: chain D residue 726 ILE Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 959 LEU Chi-restraints excluded: chain D residue 1001 LEU Chi-restraints excluded: chain D residue 1034 LEU Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 360 MET Chi-restraints excluded: chain C residue 552 GLN Chi-restraints excluded: chain C residue 557 MET Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 239 GLN Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 749 CYS Chi-restraints excluded: chain A residue 760 CYS Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 104 TRP Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 721 SER Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1009 THR Chi-restraints excluded: chain B residue 1128 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 229 optimal weight: 0.7980 chunk 173 optimal weight: 10.0000 chunk 129 optimal weight: 10.0000 chunk 295 optimal weight: 3.9990 chunk 282 optimal weight: 6.9990 chunk 53 optimal weight: 7.9990 chunk 14 optimal weight: 7.9990 chunk 27 optimal weight: 5.9990 chunk 346 optimal weight: 0.7980 chunk 174 optimal weight: 3.9990 chunk 175 optimal weight: 0.5980 overall best weight: 2.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 498 GLN D 540 ASN ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 926 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 572 ASN A1074 ASN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 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 = 0.4297 r_free = 0.4297 target = 0.147799 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3699 r_free = 0.3699 target = 0.114028 restraints weight = 247202.331| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.116944 restraints weight = 107692.071| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.118031 restraints weight = 62239.083| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.119083 restraints weight = 43177.625| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3809 r_free = 0.3809 target = 0.119466 restraints weight = 33467.644| |-----------------------------------------------------------------------------| r_work (final): 0.3778 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7199 moved from start: 0.5962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 30687 Z= 0.180 Angle : 0.540 10.231 41762 Z= 0.288 Chirality : 0.042 0.161 4655 Planarity : 0.004 0.045 5411 Dihedral : 3.788 23.596 4077 Min Nonbonded Distance : 2.343 Molprobity Statistics. All-atom Clashscore : 25.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 2.95 % Allowed : 11.94 % Favored : 85.12 % 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: -0.04 (0.13), residues: 3763 helix: 1.20 (0.16), residues: 1038 sheet: -0.19 (0.17), residues: 764 loop : -0.58 (0.13), residues: 1961 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG B 44 TYR 0.019 0.001 TYR A 707 PHE 0.021 0.002 PHE D 970 TRP 0.010 0.001 TRP B 353 HIS 0.008 0.001 HIS C 195 Details of bonding type rmsd covalent geometry : bond 0.00373 (30645) covalent geometry : angle 0.53778 (41678) SS BOND : bond 0.00563 ( 42) SS BOND : angle 1.25503 ( 84) hydrogen bonds : bond 0.04379 ( 1171) hydrogen bonds : angle 5.52635 ( 3300) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 514 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 416 time to evaluate : 1.331 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: D 451 TYR cc_start: 0.7666 (m-10) cc_final: 0.7403 (m-80) REVERT: D 740 MET cc_start: 0.8797 (mmm) cc_final: 0.8229 (tmm) REVERT: D 779 GLN cc_start: 0.8266 (mm-40) cc_final: 0.8054 (tt0) REVERT: D 954 GLN cc_start: 0.8690 (tp40) cc_final: 0.8074 (tm-30) REVERT: D 1017 GLU cc_start: 0.8523 (tt0) cc_final: 0.8318 (tm-30) REVERT: D 1042 PHE cc_start: 0.8863 (t80) cc_final: 0.8428 (t80) REVERT: D 1045 LYS cc_start: 0.8665 (ttmm) cc_final: 0.8440 (ttpp) REVERT: D 1102 TRP cc_start: 0.8852 (m100) cc_final: 0.8417 (m100) REVERT: C 566 TRP cc_start: 0.0327 (p-90) cc_final: -0.0418 (p-90) REVERT: A 204 TYR cc_start: 0.8719 (m-80) cc_final: 0.8082 (m-80) REVERT: A 752 LEU cc_start: 0.9477 (mp) cc_final: 0.9140 (tp) REVERT: A 1002 GLN cc_start: 0.8287 (tm-30) cc_final: 0.7842 (tm-30) REVERT: A 1040 VAL cc_start: 0.9236 (t) cc_final: 0.8974 (m) REVERT: A 1041 ASP cc_start: 0.8029 (t0) cc_final: 0.7694 (t70) REVERT: A 1042 PHE cc_start: 0.8844 (t80) cc_final: 0.8583 (t80) REVERT: B 229 LEU cc_start: 0.8628 (mt) cc_final: 0.8370 (mp) REVERT: B 299 THR cc_start: 0.9543 (OUTLIER) cc_final: 0.9238 (p) REVERT: B 708 SER cc_start: 0.8547 (t) cc_final: 0.8077 (m) REVERT: B 1029 MET cc_start: 0.9479 (tpp) cc_final: 0.9266 (tpp) outliers start: 98 outliers final: 79 residues processed: 485 average time/residue: 0.3169 time to fit residues: 251.9586 Evaluate side-chains 453 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 373 time to evaluate : 1.371 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 50 SER Chi-restraints excluded: chain D residue 53 ASP Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 234 ASN Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 327 VAL Chi-restraints excluded: chain D residue 365 TYR Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 540 ASN Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 576 VAL Chi-restraints excluded: chain D residue 587 ILE Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 726 ILE Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 767 LEU Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 781 VAL Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 806 LEU Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 865 LEU Chi-restraints excluded: chain D residue 883 THR Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 947 LYS Chi-restraints excluded: chain D residue 967 SER Chi-restraints excluded: chain D residue 1001 LEU Chi-restraints excluded: chain D residue 1018 ILE 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 C residue 20 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 360 MET Chi-restraints excluded: chain C residue 504 PHE Chi-restraints excluded: chain C residue 552 GLN Chi-restraints excluded: chain C residue 557 MET Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 87 ASN Chi-restraints excluded: chain A residue 239 GLN Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 884 SER Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 1074 ASN Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 104 TRP Chi-restraints excluded: chain B residue 299 THR Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 664 ILE Chi-restraints excluded: chain B residue 721 SER Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1009 THR Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1128 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 112 optimal weight: 10.0000 chunk 197 optimal weight: 9.9990 chunk 140 optimal weight: 20.0000 chunk 205 optimal weight: 7.9990 chunk 15 optimal weight: 0.0050 chunk 204 optimal weight: 5.9990 chunk 291 optimal weight: 2.9990 chunk 224 optimal weight: 1.9990 chunk 258 optimal weight: 1.9990 chunk 105 optimal weight: 8.9990 chunk 125 optimal weight: 10.0000 overall best weight: 2.6002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 501 ASN ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 895 GLN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 913 GLN ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4263 r_free = 0.4263 target = 0.145686 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3663 r_free = 0.3663 target = 0.111770 restraints weight = 242512.638| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3717 r_free = 0.3717 target = 0.114467 restraints weight = 105747.585| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3740 r_free = 0.3740 target = 0.115837 restraints weight = 64591.756| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.116855 restraints weight = 42364.568| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3767 r_free = 0.3767 target = 0.117156 restraints weight = 33083.820| |-----------------------------------------------------------------------------| r_work (final): 0.3743 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7268 moved from start: 0.6478 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.154 30687 Z= 0.191 Angle : 0.546 13.970 41762 Z= 0.289 Chirality : 0.042 0.202 4655 Planarity : 0.004 0.066 5411 Dihedral : 3.914 22.580 4077 Min Nonbonded Distance : 2.328 Molprobity Statistics. All-atom Clashscore : 26.64 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.07 % Favored : 95.91 % Rotamer: Outliers : 2.89 % Allowed : 12.42 % Favored : 84.70 % 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: -0.07 (0.13), residues: 3763 helix: 1.29 (0.16), residues: 1034 sheet: -0.17 (0.17), residues: 762 loop : -0.68 (0.13), residues: 1967 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG B 765 TYR 0.015 0.001 TYR B1067 PHE 0.033 0.002 PHE D 541 TRP 0.010 0.001 TRP C 478 HIS 0.007 0.001 HIS C 195 Details of bonding type rmsd covalent geometry : bond 0.00412 (30645) covalent geometry : angle 0.53984 (41678) SS BOND : bond 0.00572 ( 42) SS BOND : angle 1.89258 ( 84) hydrogen bonds : bond 0.04343 ( 1171) hydrogen bonds : angle 5.48464 ( 3300) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 477 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 381 time to evaluate : 1.436 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: D 451 TYR cc_start: 0.7715 (m-10) cc_final: 0.7443 (m-80) REVERT: D 740 MET cc_start: 0.8843 (mmm) cc_final: 0.8636 (tmm) REVERT: D 779 GLN cc_start: 0.8234 (mm-40) cc_final: 0.7992 (tp40) REVERT: D 823 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.8083 (t80) REVERT: D 954 GLN cc_start: 0.8887 (tp40) cc_final: 0.8338 (tm-30) REVERT: D 1017 GLU cc_start: 0.8579 (tt0) cc_final: 0.8370 (tm-30) REVERT: D 1102 TRP cc_start: 0.8894 (m100) cc_final: 0.8586 (m100) REVERT: C 376 MET cc_start: 0.5157 (mtt) cc_final: 0.4720 (mtt) REVERT: A 752 LEU cc_start: 0.9436 (mp) cc_final: 0.9155 (tp) REVERT: A 782 PHE cc_start: 0.8902 (m-80) cc_final: 0.8638 (m-80) REVERT: A 1002 GLN cc_start: 0.8321 (tm-30) cc_final: 0.7730 (tm-30) REVERT: A 1041 ASP cc_start: 0.8082 (t0) cc_final: 0.7846 (t70) REVERT: B 229 LEU cc_start: 0.8612 (mt) cc_final: 0.8402 (mp) REVERT: B 708 SER cc_start: 0.8629 (t) cc_final: 0.8182 (m) REVERT: B 732 THR cc_start: 0.8633 (m) cc_final: 0.8370 (p) REVERT: B 966 LEU cc_start: 0.9079 (mt) cc_final: 0.8649 (mt) outliers start: 96 outliers final: 78 residues processed: 443 average time/residue: 0.3173 time to fit residues: 232.0114 Evaluate side-chains 439 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 360 time to evaluate : 1.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 53 ASP Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 234 ASN Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 327 VAL Chi-restraints excluded: chain D residue 365 TYR Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 586 ASP Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 721 SER Chi-restraints excluded: chain D residue 726 ILE Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 767 LEU Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 781 VAL Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 806 LEU Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 947 LYS Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 959 LEU Chi-restraints excluded: chain D residue 1001 LEU Chi-restraints excluded: chain D residue 1018 ILE Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1034 LEU Chi-restraints excluded: chain D residue 1066 THR Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain C residue 20 THR Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 202 TYR Chi-restraints excluded: chain C residue 316 VAL Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain C residue 360 MET Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 504 PHE Chi-restraints excluded: chain C residue 552 GLN Chi-restraints excluded: chain C residue 557 MET Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 87 ASN Chi-restraints excluded: chain A residue 105 ILE Chi-restraints excluded: chain A residue 239 GLN Chi-restraints excluded: chain A residue 293 LEU Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 734 THR Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 104 TRP Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 664 ILE Chi-restraints excluded: chain B residue 721 SER Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 955 ASN Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1009 THR Chi-restraints excluded: chain B residue 1067 TYR Chi-restraints excluded: chain B residue 1128 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 261 optimal weight: 4.9990 chunk 259 optimal weight: 2.9990 chunk 61 optimal weight: 8.9990 chunk 97 optimal weight: 3.9990 chunk 92 optimal weight: 3.9990 chunk 215 optimal weight: 0.0980 chunk 84 optimal weight: 0.7980 chunk 175 optimal weight: 2.9990 chunk 328 optimal weight: 2.9990 chunk 111 optimal weight: 9.9990 chunk 335 optimal weight: 2.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 540 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 920 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 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 = 0.4256 r_free = 0.4256 target = 0.146286 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3663 r_free = 0.3663 target = 0.113945 restraints weight = 247067.266| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.116535 restraints weight = 110637.925| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.116861 restraints weight = 56740.318| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.117184 restraints weight = 48890.932| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3740 r_free = 0.3740 target = 0.117331 restraints weight = 44093.653| |-----------------------------------------------------------------------------| r_work (final): 0.3713 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7311 moved from start: 0.6881 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.082 30687 Z= 0.155 Angle : 0.518 15.638 41762 Z= 0.274 Chirality : 0.041 0.154 4655 Planarity : 0.003 0.034 5411 Dihedral : 3.910 22.135 4077 Min Nonbonded Distance : 2.335 Molprobity Statistics. All-atom Clashscore : 26.84 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.04 % Favored : 95.93 % Rotamer: Outliers : 2.92 % Allowed : 12.78 % Favored : 84.31 % 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: -0.05 (0.13), residues: 3763 helix: 1.39 (0.16), residues: 1039 sheet: -0.33 (0.17), residues: 781 loop : -0.65 (0.14), residues: 1943 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 408 TYR 0.015 0.001 TYR B1067 PHE 0.036 0.001 PHE D 186 TRP 0.010 0.001 TRP D 152 HIS 0.006 0.001 HIS C 195 Details of bonding type rmsd covalent geometry : bond 0.00336 (30645) covalent geometry : angle 0.50722 (41678) SS BOND : bond 0.00520 ( 42) SS BOND : angle 2.43825 ( 84) hydrogen bonds : bond 0.04061 ( 1171) hydrogen bonds : angle 5.30439 ( 3300) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 474 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 377 time to evaluate : 1.349 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 327 VAL cc_start: 0.8767 (OUTLIER) cc_final: 0.8539 (p) REVERT: D 451 TYR cc_start: 0.7832 (m-10) cc_final: 0.7552 (m-80) REVERT: D 572 THR cc_start: 0.8776 (m) cc_final: 0.8576 (p) REVERT: D 740 MET cc_start: 0.8901 (OUTLIER) cc_final: 0.8502 (tmm) REVERT: D 779 GLN cc_start: 0.8237 (mm-40) cc_final: 0.7984 (tp40) REVERT: D 820 ASP cc_start: 0.8995 (t0) cc_final: 0.8647 (m-30) REVERT: D 954 GLN cc_start: 0.8902 (tp40) cc_final: 0.8421 (tm-30) REVERT: D 1030 SER cc_start: 0.9248 (m) cc_final: 0.9019 (t) REVERT: D 1045 LYS cc_start: 0.8724 (ttmm) cc_final: 0.8483 (ttpp) REVERT: D 1102 TRP cc_start: 0.8898 (m100) cc_final: 0.8632 (m100) REVERT: C 376 MET cc_start: 0.5416 (mtt) cc_final: 0.4999 (mtt) REVERT: A 204 TYR cc_start: 0.8688 (m-80) cc_final: 0.7919 (m-80) REVERT: A 752 LEU cc_start: 0.9415 (mp) cc_final: 0.9155 (tp) REVERT: A 1002 GLN cc_start: 0.8326 (tm-30) cc_final: 0.7376 (tm-30) REVERT: A 1023 ASN cc_start: 0.9120 (m-40) cc_final: 0.8789 (t0) REVERT: A 1041 ASP cc_start: 0.8073 (t0) cc_final: 0.7801 (t70) REVERT: B 708 SER cc_start: 0.8626 (t) cc_final: 0.8156 (m) REVERT: B 993 ILE cc_start: 0.9032 (mt) cc_final: 0.8802 (tt) outliers start: 97 outliers final: 77 residues processed: 443 average time/residue: 0.3164 time to fit residues: 230.2950 Evaluate side-chains 430 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 351 time to evaluate : 1.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 53 ASP Chi-restraints excluded: chain D residue 102 ARG Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 327 VAL Chi-restraints excluded: chain D residue 365 TYR Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 515 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 649 CYS Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 721 SER Chi-restraints excluded: chain D residue 725 GLU Chi-restraints excluded: chain D residue 726 ILE Chi-restraints excluded: chain D residue 736 VAL Chi-restraints excluded: chain D residue 740 MET Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 767 LEU Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 806 LEU Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 GLN Chi-restraints excluded: chain D residue 1001 LEU Chi-restraints excluded: chain D residue 1005 GLN Chi-restraints excluded: chain D residue 1018 ILE Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1034 LEU Chi-restraints excluded: chain D residue 1066 THR Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain C residue 20 THR Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 345 HIS Chi-restraints excluded: chain C residue 360 MET Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 87 ASN Chi-restraints excluded: chain A residue 105 ILE Chi-restraints excluded: chain A residue 239 GLN Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 734 THR Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 104 TRP Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 955 ASN Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1009 THR Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1067 TYR Chi-restraints excluded: chain B residue 1128 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 357 optimal weight: 4.9990 chunk 29 optimal weight: 2.9990 chunk 96 optimal weight: 7.9990 chunk 366 optimal weight: 0.2980 chunk 195 optimal weight: 6.9990 chunk 37 optimal weight: 8.9990 chunk 368 optimal weight: 0.5980 chunk 200 optimal weight: 2.9990 chunk 329 optimal weight: 3.9990 chunk 278 optimal weight: 6.9990 chunk 45 optimal weight: 2.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 540 ASN ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 194 ASN C 437 ASN A 762 GLN ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1119 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4259 r_free = 0.4259 target = 0.134003 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3746 r_free = 0.3746 target = 0.105483 restraints weight = 289192.602| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.105323 restraints weight = 180201.904| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.106288 restraints weight = 114611.455| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.106362 restraints weight = 89146.079| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.106531 restraints weight = 83866.409| |-----------------------------------------------------------------------------| r_work (final): 0.3667 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7331 moved from start: 0.7150 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 30687 Z= 0.154 Angle : 0.505 9.035 41762 Z= 0.266 Chirality : 0.041 0.154 4655 Planarity : 0.003 0.036 5411 Dihedral : 3.927 25.176 4077 Min Nonbonded Distance : 2.327 Molprobity Statistics. All-atom Clashscore : 27.84 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.46 % Favored : 95.51 % Rotamer: Outliers : 2.98 % Allowed : 13.32 % Favored : 83.70 % 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: -0.04 (0.13), residues: 3763 helix: 1.41 (0.16), residues: 1047 sheet: -0.32 (0.17), residues: 783 loop : -0.67 (0.14), residues: 1933 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 765 TYR 0.016 0.001 TYR B 38 PHE 0.036 0.001 PHE D 186 TRP 0.009 0.001 TRP C 478 HIS 0.006 0.001 HIS C 195 Details of bonding type rmsd covalent geometry : bond 0.00331 (30645) covalent geometry : angle 0.49990 (41678) SS BOND : bond 0.00483 ( 42) SS BOND : angle 1.67847 ( 84) hydrogen bonds : bond 0.03962 ( 1171) hydrogen bonds : angle 5.25440 ( 3300) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 454 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 355 time to evaluate : 1.190 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: D 327 VAL cc_start: 0.8948 (OUTLIER) cc_final: 0.8684 (p) REVERT: D 451 TYR cc_start: 0.7972 (m-10) cc_final: 0.7701 (m-10) REVERT: D 540 ASN cc_start: 0.8795 (OUTLIER) cc_final: 0.8515 (p0) REVERT: D 572 THR cc_start: 0.8900 (m) cc_final: 0.8679 (p) REVERT: D 707 TYR cc_start: 0.7938 (t80) cc_final: 0.7498 (t80) REVERT: D 740 MET cc_start: 0.8708 (mmm) cc_final: 0.8438 (tmm) REVERT: D 779 GLN cc_start: 0.8271 (OUTLIER) cc_final: 0.8010 (tp40) REVERT: D 820 ASP cc_start: 0.9064 (t0) cc_final: 0.8741 (m-30) REVERT: D 954 GLN cc_start: 0.8911 (tp40) cc_final: 0.8413 (tm-30) REVERT: D 1030 SER cc_start: 0.9130 (m) cc_final: 0.8921 (t) REVERT: D 1045 LYS cc_start: 0.8757 (ttmm) cc_final: 0.8508 (ttpp) REVERT: A 204 TYR cc_start: 0.8775 (m-80) cc_final: 0.7958 (m-80) REVERT: A 291 CYS cc_start: 0.5073 (p) cc_final: 0.4864 (p) REVERT: A 732 THR cc_start: 0.9124 (m) cc_final: 0.8706 (p) REVERT: A 752 LEU cc_start: 0.9517 (mp) cc_final: 0.9224 (tp) REVERT: A 1002 GLN cc_start: 0.8364 (tm-30) cc_final: 0.7625 (tm-30) REVERT: B 708 SER cc_start: 0.8665 (t) cc_final: 0.8165 (m) REVERT: B 726 ILE cc_start: 0.9326 (mp) cc_final: 0.9089 (mm) outliers start: 99 outliers final: 87 residues processed: 424 average time/residue: 0.2906 time to fit residues: 205.1355 Evaluate side-chains 433 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 343 time to evaluate : 1.269 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 53 ASP Chi-restraints excluded: chain D residue 102 ARG Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 234 ASN Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 318 PHE Chi-restraints excluded: chain D residue 327 VAL Chi-restraints excluded: chain D residue 365 TYR Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 515 PHE Chi-restraints excluded: chain D residue 540 ASN Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 649 CYS Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 721 SER Chi-restraints excluded: chain D residue 725 GLU Chi-restraints excluded: chain D residue 726 ILE Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 736 VAL Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 767 LEU Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 779 GLN Chi-restraints excluded: chain D residue 781 VAL Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 806 LEU Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 GLN Chi-restraints excluded: chain D residue 947 LYS Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 968 SER Chi-restraints excluded: chain D residue 1001 LEU Chi-restraints excluded: chain D residue 1005 GLN Chi-restraints excluded: chain D residue 1012 LEU Chi-restraints excluded: chain D residue 1018 ILE Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1034 LEU Chi-restraints excluded: chain D residue 1066 THR Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain C residue 20 THR Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 202 TYR Chi-restraints excluded: chain C residue 360 MET Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 425 SER Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 87 ASN Chi-restraints excluded: chain A residue 105 ILE Chi-restraints excluded: chain A residue 239 GLN Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 734 THR Chi-restraints excluded: chain A residue 823 PHE Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 968 SER Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 104 TRP Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1009 THR Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1067 TYR Chi-restraints excluded: chain B residue 1128 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 41 optimal weight: 10.0000 chunk 24 optimal weight: 7.9990 chunk 3 optimal weight: 0.5980 chunk 271 optimal weight: 10.0000 chunk 8 optimal weight: 10.0000 chunk 342 optimal weight: 3.9990 chunk 371 optimal weight: 3.9990 chunk 346 optimal weight: 0.8980 chunk 217 optimal weight: 7.9990 chunk 347 optimal weight: 4.9990 chunk 314 optimal weight: 2.9990 overall best weight: 2.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 69 HIS ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 540 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN C 505 HIS ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 644 GLN ** B 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4216 r_free = 0.4216 target = 0.142685 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3612 r_free = 0.3612 target = 0.110025 restraints weight = 246997.680| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.112892 restraints weight = 117515.482| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.113406 restraints weight = 58095.419| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3690 r_free = 0.3690 target = 0.113656 restraints weight = 47681.880| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3698 r_free = 0.3698 target = 0.114001 restraints weight = 44540.389| |-----------------------------------------------------------------------------| r_work (final): 0.3668 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7377 moved from start: 0.7502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 30687 Z= 0.189 Angle : 0.542 10.479 41762 Z= 0.288 Chirality : 0.042 0.184 4655 Planarity : 0.004 0.036 5411 Dihedral : 4.181 44.445 4077 Min Nonbonded Distance : 2.295 Molprobity Statistics. All-atom Clashscore : 30.23 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.05 % Favored : 94.90 % Rotamer: Outliers : 3.13 % Allowed : 13.41 % Favored : 83.46 % 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: -0.21 (0.13), residues: 3763 helix: 1.33 (0.16), residues: 1024 sheet: -0.35 (0.17), residues: 765 loop : -0.82 (0.14), residues: 1974 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A1000 TYR 0.019 0.002 TYR B 612 PHE 0.043 0.002 PHE D 186 TRP 0.015 0.001 TRP C 461 HIS 0.007 0.001 HIS D1064 Details of bonding type rmsd covalent geometry : bond 0.00402 (30645) covalent geometry : angle 0.53793 (41678) SS BOND : bond 0.00502 ( 42) SS BOND : angle 1.48493 ( 84) hydrogen bonds : bond 0.04080 ( 1171) hydrogen bonds : angle 5.35293 ( 3300) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 458 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 354 time to evaluate : 0.858 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: D 327 VAL cc_start: 0.9105 (OUTLIER) cc_final: 0.8863 (p) REVERT: D 451 TYR cc_start: 0.7759 (m-10) cc_final: 0.7515 (m-10) REVERT: D 572 THR cc_start: 0.8830 (m) cc_final: 0.8540 (p) REVERT: D 740 MET cc_start: 0.8643 (mmm) cc_final: 0.8440 (tmm) REVERT: D 820 ASP cc_start: 0.9123 (t0) cc_final: 0.8881 (m-30) REVERT: D 823 PHE cc_start: 0.8482 (OUTLIER) cc_final: 0.7938 (t80) REVERT: D 954 GLN cc_start: 0.8981 (tp40) cc_final: 0.8488 (tm-30) REVERT: D 1030 SER cc_start: 0.9353 (m) cc_final: 0.9124 (t) REVERT: D 1045 LYS cc_start: 0.8743 (ttmm) cc_final: 0.8456 (ttpp) REVERT: C 474 MET cc_start: 0.1914 (mmm) cc_final: 0.0841 (mmm) REVERT: A 153 MET cc_start: 0.2701 (pmm) cc_final: 0.1661 (pmm) REVERT: A 732 THR cc_start: 0.9206 (m) cc_final: 0.8798 (p) REVERT: A 752 LEU cc_start: 0.9451 (mp) cc_final: 0.9195 (tp) REVERT: A 922 LEU cc_start: 0.9353 (mt) cc_final: 0.8814 (tt) REVERT: A 1002 GLN cc_start: 0.8417 (tm-30) cc_final: 0.7712 (tm-30) REVERT: B 644 GLN cc_start: 0.7640 (OUTLIER) cc_final: 0.7407 (tt0) REVERT: B 708 SER cc_start: 0.8684 (t) cc_final: 0.8185 (m) REVERT: B 726 ILE cc_start: 0.9339 (mp) cc_final: 0.9086 (mm) REVERT: B 993 ILE cc_start: 0.9047 (mt) cc_final: 0.8810 (tt) REVERT: B 1042 PHE cc_start: 0.9141 (t80) cc_final: 0.8899 (t80) outliers start: 104 outliers final: 94 residues processed: 428 average time/residue: 0.2616 time to fit residues: 184.9536 Evaluate side-chains 428 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 331 time to evaluate : 1.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 53 ASP Chi-restraints excluded: chain D residue 56 LEU Chi-restraints excluded: chain D residue 102 ARG Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 234 ASN Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 327 VAL Chi-restraints excluded: chain D residue 365 TYR Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 515 PHE Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 649 CYS Chi-restraints excluded: chain D residue 658 ASN Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 670 ILE Chi-restraints excluded: chain D residue 721 SER Chi-restraints excluded: chain D residue 725 GLU Chi-restraints excluded: chain D residue 726 ILE Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 736 VAL Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 767 LEU Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 781 VAL Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 806 LEU Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 GLN Chi-restraints excluded: chain D residue 947 LYS Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 968 SER Chi-restraints excluded: chain D residue 1001 LEU Chi-restraints excluded: chain D residue 1005 GLN Chi-restraints excluded: chain D residue 1012 LEU Chi-restraints excluded: chain D residue 1018 ILE Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1063 LEU Chi-restraints excluded: chain D residue 1066 THR Chi-restraints excluded: chain D residue 1077 THR Chi-restraints excluded: chain C residue 20 THR Chi-restraints excluded: chain C residue 112 LYS Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 202 TYR Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain C residue 360 MET Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 425 SER Chi-restraints excluded: chain C residue 552 GLN Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 87 ASN Chi-restraints excluded: chain A residue 105 ILE Chi-restraints excluded: chain A residue 239 GLN Chi-restraints excluded: chain A residue 293 LEU Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 734 THR Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 823 PHE Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 968 SER Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 644 GLN Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1009 THR Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1067 TYR Chi-restraints excluded: chain B residue 1128 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 92 optimal weight: 2.9990 chunk 153 optimal weight: 4.9990 chunk 205 optimal weight: 9.9990 chunk 332 optimal weight: 0.8980 chunk 270 optimal weight: 2.9990 chunk 128 optimal weight: 8.9990 chunk 60 optimal weight: 5.9990 chunk 82 optimal weight: 2.9990 chunk 348 optimal weight: 0.9980 chunk 326 optimal weight: 0.5980 chunk 7 optimal weight: 6.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 540 ASN ** D 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1011 GLN ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN A 901 GLN A1023 ASN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 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 = 0.4203 r_free = 0.4203 target = 0.142402 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.109974 restraints weight = 243739.794| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3664 r_free = 0.3664 target = 0.112742 restraints weight = 107159.709| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3676 r_free = 0.3676 target = 0.113446 restraints weight = 53509.871| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.113562 restraints weight = 44190.617| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3684 r_free = 0.3684 target = 0.113811 restraints weight = 42196.961| |-----------------------------------------------------------------------------| r_work (final): 0.3656 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7343 moved from start: 0.7675 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 30687 Z= 0.137 Angle : 0.502 7.871 41762 Z= 0.264 Chirality : 0.041 0.151 4655 Planarity : 0.003 0.036 5411 Dihedral : 4.041 27.638 4077 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 28.89 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.60 % Favored : 95.35 % Rotamer: Outliers : 2.62 % Allowed : 14.16 % Favored : 83.22 % 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: -0.12 (0.13), residues: 3763 helix: 1.40 (0.16), residues: 1036 sheet: -0.26 (0.18), residues: 760 loop : -0.79 (0.14), residues: 1967 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 237 TYR 0.016 0.001 TYR D 707 PHE 0.032 0.001 PHE D 186 TRP 0.011 0.001 TRP C 478 HIS 0.006 0.001 HIS C 195 Details of bonding type rmsd covalent geometry : bond 0.00295 (30645) covalent geometry : angle 0.50023 (41678) SS BOND : bond 0.00537 ( 42) SS BOND : angle 1.05980 ( 84) hydrogen bonds : bond 0.03924 ( 1171) hydrogen bonds : angle 5.21735 ( 3300) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 433 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 87 poor density : 346 time to evaluate : 1.127 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: D 327 VAL cc_start: 0.9182 (OUTLIER) cc_final: 0.8977 (p) REVERT: D 451 TYR cc_start: 0.7842 (m-10) cc_final: 0.7591 (m-10) REVERT: D 572 THR cc_start: 0.8854 (m) cc_final: 0.8595 (p) REVERT: D 740 MET cc_start: 0.8726 (mmm) cc_final: 0.8480 (tmm) REVERT: D 820 ASP cc_start: 0.9145 (t0) cc_final: 0.8901 (m-30) REVERT: D 823 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.7998 (t80) REVERT: D 954 GLN cc_start: 0.8998 (tp40) cc_final: 0.8448 (tm-30) REVERT: D 1030 SER cc_start: 0.9350 (m) cc_final: 0.9120 (t) REVERT: C 474 MET cc_start: 0.1810 (mmm) cc_final: 0.0939 (mmp) REVERT: A 153 MET cc_start: 0.2700 (pmm) cc_final: 0.1658 (pmm) REVERT: A 204 TYR cc_start: 0.8670 (m-80) cc_final: 0.7832 (m-80) REVERT: A 732 THR cc_start: 0.9246 (m) cc_final: 0.8849 (p) REVERT: A 737 ASP cc_start: 0.7795 (t70) cc_final: 0.7477 (t0) REVERT: A 752 LEU cc_start: 0.9467 (mp) cc_final: 0.9194 (tp) REVERT: A 1002 GLN cc_start: 0.8480 (tm-30) cc_final: 0.7702 (tm-30) REVERT: B 708 SER cc_start: 0.8631 (t) cc_final: 0.8170 (m) REVERT: B 726 ILE cc_start: 0.9334 (mp) cc_final: 0.9062 (mm) outliers start: 87 outliers final: 75 residues processed: 407 average time/residue: 0.2525 time to fit residues: 171.4475 Evaluate side-chains 406 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 77 poor density : 329 time to evaluate : 1.033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 102 ARG Chi-restraints excluded: chain D residue 170 TYR Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 234 ASN Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 327 VAL Chi-restraints excluded: chain D residue 365 TYR Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 515 PHE Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 721 SER Chi-restraints excluded: chain D residue 725 GLU Chi-restraints excluded: chain D residue 726 ILE Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 767 LEU Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 781 VAL Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 806 LEU Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 947 LYS Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 968 SER Chi-restraints excluded: chain D residue 1001 LEU Chi-restraints excluded: chain D residue 1005 GLN Chi-restraints excluded: chain D residue 1018 ILE Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1066 THR Chi-restraints excluded: chain C residue 20 THR Chi-restraints excluded: chain C residue 112 LYS Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 202 TYR Chi-restraints excluded: chain C residue 360 MET Chi-restraints excluded: chain C residue 425 SER Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 87 ASN Chi-restraints excluded: chain A residue 105 ILE Chi-restraints excluded: chain A residue 239 GLN Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 734 THR Chi-restraints excluded: chain A residue 823 PHE Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 968 SER Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1067 TYR Chi-restraints excluded: chain B residue 1128 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 169 optimal weight: 5.9990 chunk 76 optimal weight: 4.9990 chunk 257 optimal weight: 2.9990 chunk 230 optimal weight: 1.9990 chunk 44 optimal weight: 20.0000 chunk 368 optimal weight: 0.7980 chunk 237 optimal weight: 0.9990 chunk 216 optimal weight: 4.9990 chunk 4 optimal weight: 3.9990 chunk 50 optimal weight: 7.9990 chunk 284 optimal weight: 10.0000 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 535 HIS A 710 ASN B 69 HIS ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 914 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1048 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 = 0.140961 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3578 r_free = 0.3578 target = 0.108661 restraints weight = 244227.621| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.111392 restraints weight = 107765.370| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3654 r_free = 0.3654 target = 0.112108 restraints weight = 56078.384| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3656 r_free = 0.3656 target = 0.112219 restraints weight = 43296.958| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3663 r_free = 0.3663 target = 0.112521 restraints weight = 42391.521| |-----------------------------------------------------------------------------| r_work (final): 0.3612 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7371 moved from start: 0.8021 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 30687 Z= 0.168 Angle : 0.540 8.220 41762 Z= 0.284 Chirality : 0.042 0.151 4655 Planarity : 0.004 0.034 5411 Dihedral : 4.148 28.104 4077 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 31.06 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.82 % Favored : 94.13 % Rotamer: Outliers : 2.71 % Allowed : 14.28 % Favored : 83.01 % 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: -0.27 (0.13), residues: 3763 helix: 1.28 (0.16), residues: 1036 sheet: -0.33 (0.17), residues: 757 loop : -0.89 (0.14), residues: 1970 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG B 815 TYR 0.018 0.001 TYR D 707 PHE 0.047 0.002 PHE D 186 TRP 0.015 0.001 TRP C 478 HIS 0.009 0.001 HIS D 207 Details of bonding type rmsd covalent geometry : bond 0.00360 (30645) covalent geometry : angle 0.53851 (41678) SS BOND : bond 0.00542 ( 42) SS BOND : angle 1.14515 ( 84) hydrogen bonds : bond 0.03936 ( 1171) hydrogen bonds : angle 5.26129 ( 3300) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7526 Ramachandran restraints generated. 3763 Oldfield, 0 Emsley, 3763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 440 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 350 time to evaluate : 1.174 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: D 451 TYR cc_start: 0.7930 (m-10) cc_final: 0.7703 (m-10) REVERT: D 572 THR cc_start: 0.8913 (m) cc_final: 0.8601 (p) REVERT: D 740 MET cc_start: 0.8750 (mmm) cc_final: 0.8496 (tmm) REVERT: D 823 PHE cc_start: 0.8553 (OUTLIER) cc_final: 0.8011 (t80) REVERT: D 954 GLN cc_start: 0.9041 (tp40) cc_final: 0.8470 (tm-30) REVERT: D 1030 SER cc_start: 0.9391 (m) cc_final: 0.9184 (t) REVERT: C 474 MET cc_start: 0.1665 (mmm) cc_final: 0.0789 (mmp) REVERT: A 1002 GLN cc_start: 0.8577 (tm-30) cc_final: 0.7996 (tm-30) REVERT: B 708 SER cc_start: 0.8666 (t) cc_final: 0.8167 (m) outliers start: 90 outliers final: 81 residues processed: 416 average time/residue: 0.2485 time to fit residues: 171.5131 Evaluate side-chains 420 residues out of total 3329 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 338 time to evaluate : 1.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 53 ASP Chi-restraints excluded: chain D residue 56 LEU Chi-restraints excluded: chain D residue 102 ARG Chi-restraints excluded: chain D residue 170 TYR Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 234 ASN Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 284 THR Chi-restraints excluded: chain D residue 365 TYR Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 515 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 649 CYS Chi-restraints excluded: chain D residue 666 ILE Chi-restraints excluded: chain D residue 670 ILE Chi-restraints excluded: chain D residue 721 SER Chi-restraints excluded: chain D residue 726 ILE Chi-restraints excluded: chain D residue 729 VAL Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 767 LEU Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 781 VAL Chi-restraints excluded: chain D residue 805 ILE Chi-restraints excluded: chain D residue 806 LEU Chi-restraints excluded: chain D residue 816 SER Chi-restraints excluded: chain D residue 823 PHE Chi-restraints excluded: chain D residue 911 VAL Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 GLN Chi-restraints excluded: chain D residue 947 LYS Chi-restraints excluded: chain D residue 951 VAL Chi-restraints excluded: chain D residue 967 SER Chi-restraints excluded: chain D residue 968 SER Chi-restraints excluded: chain D residue 1001 LEU Chi-restraints excluded: chain D residue 1005 GLN Chi-restraints excluded: chain D residue 1012 LEU Chi-restraints excluded: chain D residue 1018 ILE Chi-restraints excluded: chain D residue 1033 VAL Chi-restraints excluded: chain D residue 1066 THR Chi-restraints excluded: chain C residue 20 THR Chi-restraints excluded: chain C residue 112 LYS Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 202 TYR Chi-restraints excluded: chain C residue 292 ASP Chi-restraints excluded: chain C residue 360 MET Chi-restraints excluded: chain C residue 425 SER Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 56 LEU Chi-restraints excluded: chain A residue 87 ASN Chi-restraints excluded: chain A residue 105 ILE Chi-restraints excluded: chain A residue 239 GLN Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 734 THR Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1077 THR Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 918 GLU Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1051 SER Chi-restraints excluded: chain B residue 1067 TYR Chi-restraints excluded: chain B residue 1128 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 134 optimal weight: 4.9990 chunk 242 optimal weight: 6.9990 chunk 339 optimal weight: 4.9990 chunk 342 optimal weight: 3.9990 chunk 283 optimal weight: 1.9990 chunk 270 optimal weight: 2.9990 chunk 351 optimal weight: 3.9990 chunk 190 optimal weight: 2.9990 chunk 163 optimal weight: 8.9990 chunk 77 optimal weight: 8.9990 chunk 245 optimal weight: 2.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 777 ASN ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1048 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 98 GLN ** A 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 ASN B 856 ASN ** B1048 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 = 0.4151 r_free = 0.4151 target = 0.138857 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3549 r_free = 0.3549 target = 0.107281 restraints weight = 244808.840| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.109957 restraints weight = 111183.229| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.110154 restraints weight = 56572.512| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.110455 restraints weight = 47184.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3628 r_free = 0.3628 target = 0.110644 restraints weight = 43579.430| |-----------------------------------------------------------------------------| r_work (final): 0.3573 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7430 moved from start: 0.8465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 30687 Z= 0.215 Angle : 0.583 9.069 41762 Z= 0.312 Chirality : 0.043 0.216 4655 Planarity : 0.004 0.046 5411 Dihedral : 4.464 27.487 4077 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 34.95 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.82 % Favored : 94.13 % Rotamer: Outliers : 2.98 % Allowed : 14.25 % Favored : 82.77 % 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: -0.59 (0.13), residues: 3763 helix: 0.99 (0.16), residues: 1039 sheet: -0.50 (0.18), residues: 753 loop : -1.09 (0.14), residues: 1971 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG A1000 TYR 0.019 0.002 TYR D 707 PHE 0.036 0.002 PHE D 186 TRP 0.019 0.001 TRP C 478 HIS 0.009 0.002 HIS C 535 Details of bonding type rmsd covalent geometry : bond 0.00460 (30645) covalent geometry : angle 0.58127 (41678) SS BOND : bond 0.00489 ( 42) SS BOND : angle 1.17547 ( 84) hydrogen bonds : bond 0.04222 ( 1171) hydrogen bonds : angle 5.49332 ( 3300) =============================================================================== Job complete usr+sys time: 8560.61 seconds wall clock time: 147 minutes 15.12 seconds (8835.12 seconds total)