Starting phenix.real_space_refine on Thu Mar 21 00:07:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8seo_40423/03_2024/8seo_40423_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8seo_40423/03_2024/8seo_40423.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.92 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8seo_40423/03_2024/8seo_40423.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8seo_40423/03_2024/8seo_40423.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8seo_40423/03_2024/8seo_40423_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8seo_40423/03_2024/8seo_40423_updated.pdb" } resolution = 3.92 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- 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= -0.002 sd= 0.064 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: 6 Type Number sf(0) Gaussians Zn 4 6.06 5 P 12 5.49 5 S 964 5.16 5 C 90928 2.51 5 N 24688 2.21 5 O 26420 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.42s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 143016 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 34904 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 4376, 34841 Classifications: {'peptide': 4376} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 215, 'TRANS': 4159} Chain breaks: 15 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 Conformer: "B" Number of residues, atoms: 4376, 34841 Classifications: {'peptide': 4376} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 215, 'TRANS': 4159} Chain breaks: 15 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 bond proxies already assigned to first conformer: 35553 Chain: "B" Number of atoms: 34904 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 4376, 34841 Classifications: {'peptide': 4376} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 215, 'TRANS': 4159} Chain breaks: 15 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 Conformer: "B" Number of residues, atoms: 4376, 34841 Classifications: {'peptide': 4376} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 215, 'TRANS': 4159} Chain breaks: 15 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 bond proxies already assigned to first conformer: 35553 Chain: "C" Number of atoms: 34904 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 4376, 34841 Classifications: {'peptide': 4376} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 215, 'TRANS': 4159} Chain breaks: 15 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 Conformer: "B" Number of residues, atoms: 4376, 34841 Classifications: {'peptide': 4376} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 215, 'TRANS': 4159} Chain breaks: 15 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 bond proxies already assigned to first conformer: 35553 Chain: "D" Number of atoms: 34904 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 4376, 34841 Classifications: {'peptide': 4376} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 215, 'TRANS': 4159} Chain breaks: 15 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 Conformer: "B" Number of residues, atoms: 4376, 34841 Classifications: {'peptide': 4376} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 215, 'TRANS': 4159} Chain breaks: 15 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 bond proxies already assigned to first conformer: 35553 Chain: "E" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "F" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "G" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "H" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' ZN': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' ZN': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' ZN': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' ZN': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 34230 SG CYS A4958 176.922 203.163 87.121 1.00184.96 S ATOM 34255 SG CYS A4961 179.352 203.370 89.906 1.00183.01 S ATOM 69134 SG CYS B4958 180.594 176.939 87.122 1.00184.96 S ATOM 69159 SG CYS B4961 180.390 179.368 89.909 1.00183.01 S ATOM A0346 SG CYS C4958 206.885 180.594 87.122 1.00184.96 S ATOM A034V SG CYS C4961 204.456 180.390 89.909 1.00183.01 S ATOM A0U1Q SG CYS D4958 203.230 206.885 87.123 1.00184.96 S ATOM A0U2F SG CYS D4961 203.434 204.456 89.909 1.00183.01 S Time building chain proxies: 98.20, per 1000 atoms: 0.69 Number of scatterers: 143016 At special positions: 0 Unit cell: (385.112, 385.112, 209.944, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 4 29.99 S 964 16.00 P 12 15.00 O 26420 8.00 N 24688 7.00 C 90928 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=12, symmetry=0 Simple disulfide: pdb=" SG CYS A 230 " - pdb=" SG CYS A 253 " distance=2.03 Simple disulfide: pdb=" SG CYS A3170 " - pdb=" SG CYS A3240 " distance=2.03 Simple disulfide: pdb=" SG CYS A4876 " - pdb=" SG CYS A4882 " distance=2.03 Simple disulfide: pdb=" SG CYS B 230 " - pdb=" SG CYS B 253 " distance=2.04 Simple disulfide: pdb=" SG CYS B3170 " - pdb=" SG CYS B3240 " distance=2.03 Simple disulfide: pdb=" SG CYS B4876 " - pdb=" SG CYS B4882 " distance=2.03 Simple disulfide: pdb=" SG CYS C 230 " - pdb=" SG CYS C 253 " distance=2.03 Simple disulfide: pdb=" SG CYS C3170 " - pdb=" SG CYS C3240 " distance=2.03 Simple disulfide: pdb=" SG CYS C4876 " - pdb=" SG CYS C4882 " distance=2.03 Simple disulfide: pdb=" SG CYS D 230 " - pdb=" SG CYS D 253 " distance=2.04 Simple disulfide: pdb=" SG CYS D3170 " - pdb=" SG CYS D3240 " distance=2.03 Simple disulfide: pdb=" SG CYS D4876 " - pdb=" SG CYS D4882 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 40.76 Conformation dependent library (CDL) restraints added in 36.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A5102 " pdb="ZN ZN A5102 " - pdb=" ND1 HIS A4983 " pdb="ZN ZN A5102 " - pdb=" NE2 HIS A4978 " pdb="ZN ZN A5102 " - pdb=" SG CYS A4961 " pdb="ZN ZN A5102 " - pdb=" SG CYS A4958 " pdb=" ZN B5102 " pdb="ZN ZN B5102 " - pdb=" ND1 HIS B4983 " pdb="ZN ZN B5102 " - pdb=" NE2 HIS B4978 " pdb="ZN ZN B5102 " - pdb=" SG CYS B4961 " pdb="ZN ZN B5102 " - pdb=" SG CYS B4958 " pdb=" ZN C5102 " pdb="ZN ZN C5102 " - pdb=" ND1 HIS C4983 " pdb="ZN ZN C5102 " - pdb=" NE2 HIS C4978 " pdb="ZN ZN C5102 " - pdb=" SG CYS C4961 " pdb="ZN ZN C5102 " - pdb=" SG CYS C4958 " pdb=" ZN D5102 " pdb="ZN ZN D5102 " - pdb=" ND1 HIS D4983 " pdb="ZN ZN D5102 " - pdb=" NE2 HIS D4978 " pdb="ZN ZN D5102 " - pdb=" SG CYS D4958 " pdb="ZN ZN D5102 " - pdb=" SG CYS D4961 " Number of angles added : 8 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 33672 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 688 helices and 88 sheets defined 58.5% alpha, 8.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 41.75 Creating SS restraints... Processing helix chain 'A' and resid 61 through 66 removed outlier: 4.924A pdb=" N CYS A 65 " --> pdb=" O ASP A 61 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N CYS A 66 " --> pdb=" O LEU A 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 61 through 66' Processing helix chain 'A' and resid 74 through 84 Processing helix chain 'A' and resid 250 through 256 removed outlier: 3.929A pdb=" N THR A 254 " --> pdb=" O GLY A 250 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ALA A 256 " --> pdb=" O VAL A 252 " (cutoff:3.500A) Processing helix chain 'A' and resid 308 through 313 removed outlier: 6.509A pdb=" N THR A 312 " --> pdb=" O HIS A 308 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER A 313 " --> pdb=" O THR A 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 308 through 313' Processing helix chain 'A' and resid 364 through 370 removed outlier: 4.291A pdb=" N LEU A 369 " --> pdb=" O LYS A 365 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY A 370 " --> pdb=" O ALA A 366 " (cutoff:3.500A) Processing helix chain 'A' and resid 394 through 423 removed outlier: 3.529A pdb=" N HIS A 405 " --> pdb=" O ALA A 401 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLY A 409 " --> pdb=" O HIS A 405 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU A 410 " --> pdb=" O SER A 406 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR A 411 " --> pdb=" O THR A 407 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE A 421 " --> pdb=" O GLY A 417 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N GLY A 423 " --> pdb=" O ASP A 419 " (cutoff:3.500A) Processing helix chain 'A' and resid 437 through 453 Processing helix chain 'A' and resid 460 through 482 Processing helix chain 'A' and resid 483 through 496 removed outlier: 3.851A pdb=" N VAL A 496 " --> pdb=" O ASP A 492 " (cutoff:3.500A) Processing helix chain 'A' and resid 499 through 507 removed outlier: 3.945A pdb=" N TYR A 506 " --> pdb=" O HIS A 502 " (cutoff:3.500A) Processing helix chain 'A' and resid 512 through 531 removed outlier: 4.672A pdb=" N LYS A 516 " --> pdb=" O ALA A 512 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N GLU A 517 " --> pdb=" O GLU A 513 " (cutoff:3.500A) Processing helix chain 'A' and resid 533 through 544 removed outlier: 3.814A pdb=" N PHE A 540 " --> pdb=" O ASN A 536 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER A 541 " --> pdb=" O CYS A 537 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N THR A 542 " --> pdb=" O ALA A 538 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N ASN A 543 " --> pdb=" O LEU A 539 " (cutoff:3.500A) Processing helix chain 'A' and resid 545 through 552 removed outlier: 4.022A pdb=" N LYS A 550 " --> pdb=" O TRP A 546 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU A 551 " --> pdb=" O VAL A 547 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ASP A 552 " --> pdb=" O VAL A 548 " (cutoff:3.500A) Processing helix chain 'A' and resid 556 through 571 removed outlier: 4.288A pdb=" N ILE A 560 " --> pdb=" O ALA A 556 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU A 570 " --> pdb=" O CYS A 566 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 578 removed outlier: 3.639A pdb=" N ILE A 577 " --> pdb=" O GLU A 573 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE A 578 " --> pdb=" O VAL A 574 " (cutoff:3.500A) Processing helix chain 'A' and resid 579 through 593 removed outlier: 3.563A pdb=" N ILE A 583 " --> pdb=" O GLN A 579 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LYS A 584 " --> pdb=" O GLU A 580 " (cutoff:3.500A) Processing helix chain 'A' and resid 596 through 609 removed outlier: 3.853A pdb=" N LEU A 600 " --> pdb=" O ASN A 596 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL A 608 " --> pdb=" O CYS A 604 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N CYS A 609 " --> pdb=" O SER A 605 " (cutoff:3.500A) Processing helix chain 'A' and resid 614 through 625 Processing helix chain 'A' and resid 810 through 815 removed outlier: 4.465A pdb=" N ALA A 814 " --> pdb=" O PRO A 810 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N VAL A 815 " --> pdb=" O CYS A 811 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 810 through 815' Processing helix chain 'A' and resid 847 through 852 removed outlier: 3.988A pdb=" N PHE A 851 " --> pdb=" O SER A 847 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N VAL A 852 " --> pdb=" O HIS A 848 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 847 through 852' Processing helix chain 'A' and resid 864 through 885 removed outlier: 4.392A pdb=" N ILE A 870 " --> pdb=" O HIS A 866 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N GLU A 872 " --> pdb=" O GLU A 868 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N LYS A 873 " --> pdb=" O ARG A 869 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ILE A 878 " --> pdb=" O LEU A 874 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N GLU A 880 " --> pdb=" O GLU A 876 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU A 881 " --> pdb=" O ASN A 877 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N TRP A 882 " --> pdb=" O ILE A 878 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N ALA A 883 " --> pdb=" O HIS A 879 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N THR A 885 " --> pdb=" O LEU A 881 " (cutoff:3.500A) Processing helix chain 'A' and resid 909 through 914 removed outlier: 3.645A pdb=" N LEU A 913 " --> pdb=" O ASN A 909 " (cutoff:3.500A) Proline residue: A 914 - end of helix No H-bonds generated for 'chain 'A' and resid 909 through 914' Processing helix chain 'A' and resid 915 through 936 Processing helix chain 'A' and resid 945 through 950 removed outlier: 3.831A pdb=" N ASN A 949 " --> pdb=" O LYS A 945 " (cutoff:3.500A) Processing helix chain 'A' and resid 978 through 1004 Processing helix chain 'A' and resid 1028 through 1050 removed outlier: 4.491A pdb=" N GLY A1050 " --> pdb=" O LEU A1046 " (cutoff:3.500A) Processing helix chain 'A' and resid 1207 through 1212 removed outlier: 5.065A pdb=" N ARG A1212 " --> pdb=" O VAL A1208 " (cutoff:3.500A) Processing helix chain 'A' and resid 1217 through 1222 removed outlier: 6.534A pdb=" N GLU A1221 " --> pdb=" O CYS A1217 " (cutoff:3.500A) Processing helix chain 'A' and resid 1423 through 1430 removed outlier: 3.521A pdb=" N LEU A1428 " --> pdb=" O PRO A1424 " (cutoff:3.500A) Processing helix chain 'A' and resid 1444 through 1449 removed outlier: 3.710A pdb=" N VAL A1448 " --> pdb=" O GLU A1444 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N TRP A1449 " --> pdb=" O PRO A1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1444 through 1449' Processing helix chain 'A' and resid 1496 through 1501 removed outlier: 4.572A pdb=" N PHE A1500 " --> pdb=" O TRP A1496 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N VAL A1501 " --> pdb=" O GLY A1497 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1496 through 1501' Processing helix chain 'A' and resid 1574 through 1580 removed outlier: 4.039A pdb=" N ALA A1578 " --> pdb=" O PRO A1574 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N MET A1579 " --> pdb=" O LEU A1575 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N PHE A1580 " --> pdb=" O SER A1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1574 through 1580' Processing helix chain 'A' and resid 1649 through 1657 removed outlier: 4.097A pdb=" N LEU A1653 " --> pdb=" O ASP A1649 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N SER A1654 " --> pdb=" O ILE A1650 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU A1655 " --> pdb=" O LEU A1651 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU A1657 " --> pdb=" O LEU A1653 " (cutoff:3.500A) Processing helix chain 'A' and resid 1658 through 1675 removed outlier: 3.509A pdb=" N CYS A1674 " --> pdb=" O TYR A1670 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA A1675 " --> pdb=" O ARG A1671 " (cutoff:3.500A) Processing helix chain 'A' and resid 1678 through 1689 removed outlier: 3.945A pdb=" N SER A1687 " --> pdb=" O HIS A1683 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N HIS A1688 " --> pdb=" O ALA A1684 " (cutoff:3.500A) Processing helix chain 'A' and resid 1690 through 1700 Processing helix chain 'A' and resid 1704 through 1719 Processing helix chain 'A' and resid 1721 through 1734 removed outlier: 3.778A pdb=" N SER A1726 " --> pdb=" O SER A1722 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N SER A1732 " --> pdb=" O ARG A1728 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLU A1733 " --> pdb=" O SER A1729 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N TYR A1734 " --> pdb=" O MET A1730 " (cutoff:3.500A) Processing helix chain 'A' and resid 1739 through 1746 removed outlier: 5.694A pdb=" N THR A1746 " --> pdb=" O THR A1742 " (cutoff:3.500A) Processing helix chain 'A' and resid 1803 through 1825 removed outlier: 3.702A pdb=" N ASP A1809 " --> pdb=" O GLU A1805 " (cutoff:3.500A) Processing helix chain 'A' and resid 1833 through 1852 Proline residue: A1840 - end of helix Processing helix chain 'A' and resid 1855 through 1867 Processing helix chain 'A' and resid 1925 through 1930 removed outlier: 4.624A pdb=" N MET A1929 " --> pdb=" O GLY A1925 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N LYS A1930 " --> pdb=" O LEU A1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1925 through 1930' Processing helix chain 'A' and resid 1932 through 1987 removed outlier: 3.767A pdb=" N TYR A1945 " --> pdb=" O ASN A1941 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N PHE A1946 " --> pdb=" O LEU A1942 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP A1967 " --> pdb=" O GLU A1963 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ARG A1982 " --> pdb=" O ALA A1978 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N PHE A1984 " --> pdb=" O LEU A1980 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N THR A1985 " --> pdb=" O MET A1981 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N MET A1986 " --> pdb=" O ARG A1982 " (cutoff:3.500A) Processing helix chain 'A' and resid 1991 through 2000 removed outlier: 4.655A pdb=" N GLU A1997 " --> pdb=" O ARG A1993 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N PHE A1998 " --> pdb=" O ARG A1994 " (cutoff:3.500A) Processing helix chain 'A' and resid 2001 through 2011 removed outlier: 3.621A pdb=" N GLN A2005 " --> pdb=" O PRO A2001 " (cutoff:3.500A) Processing helix chain 'A' and resid 2017 through 2022 removed outlier: 3.806A pdb=" N CYS A2021 " --> pdb=" O ASP A2017 " (cutoff:3.500A) Proline residue: A2022 - end of helix No H-bonds generated for 'chain 'A' and resid 2017 through 2022' Processing helix chain 'A' and resid 2024 through 2043 removed outlier: 3.546A pdb=" N LEU A2031 " --> pdb=" O ILE A2027 " (cutoff:3.500A) Processing helix chain 'A' and resid 2094 through 2109 removed outlier: 4.133A pdb=" N SER A2099 " --> pdb=" O GLN A2095 " (cutoff:3.500A) Processing helix chain 'A' and resid 2113 through 2130 removed outlier: 3.873A pdb=" N TYR A2128 " --> pdb=" O LEU A2124 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASP A2129 " --> pdb=" O HIS A2125 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N GLY A2130 " --> pdb=" O ARG A2126 " (cutoff:3.500A) Processing helix chain 'A' and resid 2131 through 2142 Proline residue: A2139 - end of helix removed outlier: 5.209A pdb=" N TYR A2142 " --> pdb=" O LEU A2138 " (cutoff:3.500A) Processing helix chain 'A' and resid 2145 through 2169 removed outlier: 4.014A pdb=" N VAL A2149 " --> pdb=" O SER A2145 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N GLU A2150 " --> pdb=" O PRO A2146 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N ASP A2151 " --> pdb=" O SER A2147 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER A2154 " --> pdb=" O GLU A2150 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU A2155 " --> pdb=" O ASP A2151 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU A2166 " --> pdb=" O ILE A2162 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ILE A2167 " --> pdb=" O ARG A2163 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL A2168 " --> pdb=" O SER A2164 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N GLN A2169 " --> pdb=" O LEU A2165 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2188 removed outlier: 4.039A pdb=" N ASN A2176 " --> pdb=" O PRO A2172 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LEU A2177 " --> pdb=" O GLN A2173 " (cutoff:3.500A) Processing helix chain 'A' and resid 2189 through 2194 Processing helix chain 'A' and resid 2195 through 2219 removed outlier: 5.601A pdb=" N MET A2203 " --> pdb=" O ARG A2199 " (cutoff:3.500A) removed outlier: 8.537A pdb=" N HIS A2204 " --> pdb=" O ALA A2200 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLU A2205 " --> pdb=" O LEU A2201 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR A2206 " --> pdb=" O GLY A2202 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N GLY A2218 " --> pdb=" O VAL A2214 " (cutoff:3.500A) Processing helix chain 'A' and resid 2225 through 2244 removed outlier: 3.530A pdb=" N VAL A2229 " --> pdb=" O PHE A2225 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER A2243 " --> pdb=" O PHE A2239 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ARG A2244 " --> pdb=" O CYS A2240 " (cutoff:3.500A) Processing helix chain 'A' and resid 2245 through 2254 removed outlier: 4.092A pdb=" N ASP A2252 " --> pdb=" O ARG A2248 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N HIS A2253 " --> pdb=" O SER A2249 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LEU A2254 " --> pdb=" O MET A2250 " (cutoff:3.500A) Processing helix chain 'A' and resid 2255 through 2262 removed outlier: 3.915A pdb=" N ASN A2260 " --> pdb=" O TYR A2256 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLY A2262 " --> pdb=" O LEU A2258 " (cutoff:3.500A) Processing helix chain 'A' and resid 2263 through 2268 removed outlier: 4.525A pdb=" N MET A2267 " --> pdb=" O ILE A2263 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N GLN A2268 " --> pdb=" O GLY A2264 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 2263 through 2268' Processing helix chain 'A' and resid 2271 through 2281 Processing helix chain 'A' and resid 2283 through 2291 removed outlier: 4.682A pdb=" N ALA A2287 " --> pdb=" O ASN A2283 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LEU A2288 " --> pdb=" O ASN A2284 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA A2289 " --> pdb=" O GLU A2285 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N LEU A2290 " --> pdb=" O LEU A2286 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N GLN A2291 " --> pdb=" O ALA A2287 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 2283 through 2291' Processing helix chain 'A' and resid 2292 through 2308 removed outlier: 3.747A pdb=" N GLU A2296 " --> pdb=" O GLU A2292 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS A2297 " --> pdb=" O GLN A2293 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN A2308 " --> pdb=" O GLY A2304 " (cutoff:3.500A) Processing helix chain 'A' and resid 2310 through 2317 removed outlier: 3.788A pdb=" N LYS A2316 " --> pdb=" O MET A2312 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N GLY A2317 " --> pdb=" O LEU A2313 " (cutoff:3.500A) Processing helix chain 'A' and resid 2324 through 2340 Processing helix chain 'A' and resid 2346 through 2361 removed outlier: 3.678A pdb=" N VAL A2352 " --> pdb=" O GLU A2348 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS A2360 " --> pdb=" O LEU A2356 " (cutoff:3.500A) Proline residue: A2361 - end of helix Processing helix chain 'A' and resid 2375 through 2390 Proline residue: A2390 - end of helix Processing helix chain 'A' and resid 2417 through 2437 removed outlier: 3.569A pdb=" N MET A2423 " --> pdb=" O GLY A2419 " (cutoff:3.500A) Processing helix chain 'A' and resid 2439 through 2446 Processing helix chain 'A' and resid 2447 through 2462 removed outlier: 3.705A pdb=" N ARG A2454 " --> pdb=" O ALA A2450 " (cutoff:3.500A) Proline residue: A2462 - end of helix Processing helix chain 'A' and resid 2463 through 2472 Processing helix chain 'A' and resid 2495 through 2509 removed outlier: 3.824A pdb=" N LYS A2499 " --> pdb=" O VAL A2495 " (cutoff:3.500A) Processing helix chain 'A' and resid 2514 through 2525 removed outlier: 4.123A pdb=" N VAL A2524 " --> pdb=" O HIS A2520 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLY A2525 " --> pdb=" O VAL A2521 " (cutoff:3.500A) Processing helix chain 'A' and resid 2526 through 2538 removed outlier: 5.207A pdb=" N THR A2538 " --> pdb=" O ALA A2534 " (cutoff:3.500A) Processing helix chain 'A' and resid 2544 through 2566 removed outlier: 5.697A pdb=" N LEU A2559 " --> pdb=" O CYS A2555 " (cutoff:3.500A) Proline residue: A2560 - end of helix Processing helix chain 'A' and resid 2575 through 2593 removed outlier: 3.702A pdb=" N VAL A2579 " --> pdb=" O ARG A2575 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLY A2592 " --> pdb=" O ARG A2588 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ARG A2593 " --> pdb=" O LEU A2589 " (cutoff:3.500A) Processing helix chain 'A' and resid 2596 through 2614 removed outlier: 3.705A pdb=" N TYR A2613 " --> pdb=" O ALA A2609 " (cutoff:3.500A) Processing helix chain 'A' and resid 2615 through 2630 removed outlier: 3.693A pdb=" N LEU A2619 " --> pdb=" O ARG A2615 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLN A2620 " --> pdb=" O PRO A2616 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N HIS A2621 " --> pdb=" O SER A2617 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N LEU A2622 " --> pdb=" O MET A2618 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N PHE A2628 " --> pdb=" O ARG A2624 " (cutoff:3.500A) Processing helix chain 'A' and resid 2636 through 2652 Proline residue: A2640 - end of helix Processing helix chain 'A' and resid 2668 through 2690 removed outlier: 6.575A pdb=" N LEU A2672 " --> pdb=" O SER A2668 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N HIS A2673 " --> pdb=" O GLU A2669 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N LYS A2690 " --> pdb=" O LEU A2686 " (cutoff:3.500A) Processing helix chain 'A' and resid 2693 through 2711 removed outlier: 4.051A pdb=" N MET A2698 " --> pdb=" O GLU A2694 " (cutoff:3.500A) Proline residue: A2701 - end of helix Proline residue: A2711 - end of helix Processing helix chain 'A' and resid 2741 through 2746 removed outlier: 5.674A pdb=" N VAL A2745 " --> pdb=" O GLU A2741 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N ILE A2746 " --> pdb=" O THR A2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 2741 through 2746' Processing helix chain 'A' and resid 2751 through 2774 removed outlier: 3.918A pdb=" N LYS A2757 " --> pdb=" O SER A2753 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N HIS A2763 " --> pdb=" O ALA A2759 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASN A2774 " --> pdb=" O LYS A2770 " (cutoff:3.500A) Processing helix chain 'A' and resid 2798 through 2818 removed outlier: 4.472A pdb=" N LYS A2802 " --> pdb=" O SER A2798 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ILE A2804 " --> pdb=" O LYS A2800 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ARG A2806 " --> pdb=" O LYS A2802 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N TRP A2807 " --> pdb=" O GLU A2803 " (cutoff:3.500A) Proline residue: A2808 - end of helix Processing helix chain 'A' and resid 2868 through 2895 removed outlier: 3.821A pdb=" N GLU A2893 " --> pdb=" O LYS A2889 " (cutoff:3.500A) Processing helix chain 'A' and resid 2907 through 2912 removed outlier: 5.595A pdb=" N THR A2912 " --> pdb=" O TYR A2908 " (cutoff:3.500A) Processing helix chain 'A' and resid 2914 through 2932 removed outlier: 5.806A pdb=" N ARG A2918 " --> pdb=" O LYS A2914 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ASP A2919 " --> pdb=" O GLU A2915 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS A2922 " --> pdb=" O ARG A2918 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU A2926 " --> pdb=" O LYS A2922 " (cutoff:3.500A) Processing helix chain 'A' and resid 2949 through 2982 removed outlier: 6.415A pdb=" N PHE A2955 " --> pdb=" O ILE A2951 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N ALA A2956 " --> pdb=" O GLU A2952 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N PHE A2957 " --> pdb=" O LYS A2953 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ILE A2969 " --> pdb=" O ARG A2965 " (cutoff:3.500A) Processing helix chain 'A' and resid 2991 through 3014 removed outlier: 4.926A pdb=" N LEU A3003 " --> pdb=" O ALA A2999 " (cutoff:3.500A) Proline residue: A3004 - end of helix removed outlier: 3.775A pdb=" N THR A3011 " --> pdb=" O ASN A3007 " (cutoff:3.500A) Processing helix chain 'A' and resid 3032 through 3051 removed outlier: 3.512A pdb=" N ILE A3039 " --> pdb=" O GLU A3035 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR A3040 " --> pdb=" O LYS A3036 " (cutoff:3.500A) Processing helix chain 'A' and resid 3053 through 3058 removed outlier: 3.581A pdb=" N PHE A3057 " --> pdb=" O ARG A3053 " (cutoff:3.500A) Processing helix chain 'A' and resid 3059 through 3075 removed outlier: 4.722A pdb=" N ALA A3063 " --> pdb=" O THR A3059 " (cutoff:3.500A) Processing helix chain 'A' and resid 3076 through 3083 removed outlier: 3.644A pdb=" N VAL A3080 " --> pdb=" O ASP A3076 " (cutoff:3.500A) Processing helix chain 'A' and resid 3085 through 3112 removed outlier: 3.787A pdb=" N LYS A3089 " --> pdb=" O PRO A3085 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLU A3108 " --> pdb=" O GLU A3104 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N LEU A3112 " --> pdb=" O GLU A3108 " (cutoff:3.500A) Processing helix chain 'A' and resid 3123 through 3151 removed outlier: 3.606A pdb=" N GLN A3127 " --> pdb=" O LYS A3123 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N LEU A3137 " --> pdb=" O THR A3133 " (cutoff:3.500A) Proline residue: A3138 - end of helix Processing helix chain 'A' and resid 3159 through 3179 removed outlier: 4.891A pdb=" N VAL A3163 " --> pdb=" O ASP A3159 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LEU A3175 " --> pdb=" O SER A3171 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N GLY A3176 " --> pdb=" O ILE A3172 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N THR A3177 " --> pdb=" O TYR A3173 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N THR A3178 " --> pdb=" O SER A3174 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LYS A3179 " --> pdb=" O LEU A3175 " (cutoff:3.500A) Processing helix chain 'A' and resid 3180 through 3201 Proline residue: A3188 - end of helix Processing helix chain 'A' and resid 3207 through 3212 removed outlier: 3.560A pdb=" N ASN A3211 " --> pdb=" O GLU A3207 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLU A3212 " --> pdb=" O PRO A3208 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3207 through 3212' Processing helix chain 'A' and resid 3217 through 3222 Processing helix chain 'A' and resid 3223 through 3231 removed outlier: 4.488A pdb=" N ARG A3227 " --> pdb=" O SER A3223 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ALA A3228 " --> pdb=" O PRO A3224 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ILE A3229 " --> pdb=" O ARG A3225 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N LEU A3230 " --> pdb=" O GLU A3226 " (cutoff:3.500A) removed outlier: 6.007A pdb=" N GLY A3231 " --> pdb=" O ARG A3227 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3223 through 3231' Processing helix chain 'A' and resid 3235 through 3241 removed outlier: 4.747A pdb=" N CYS A3240 " --> pdb=" O VAL A3236 " (cutoff:3.500A) Proline residue: A3241 - end of helix Processing helix chain 'A' and resid 3245 through 3260 removed outlier: 3.671A pdb=" N MET A3250 " --> pdb=" O LEU A3246 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA A3251 " --> pdb=" O ASP A3247 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY A3260 " --> pdb=" O LEU A3256 " (cutoff:3.500A) Processing helix chain 'A' and resid 3262 through 3267 Proline residue: A3267 - end of helix Processing helix chain 'A' and resid 3268 through 3288 removed outlier: 4.069A pdb=" N LEU A3274 " --> pdb=" O ILE A3270 " (cutoff:3.500A) Proline residue: A3275 - end of helix removed outlier: 3.685A pdb=" N LEU A3281 " --> pdb=" O LEU A3277 " (cutoff:3.500A) Proline residue: A3282 - end of helix removed outlier: 4.220A pdb=" N GLU A3286 " --> pdb=" O PRO A3282 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ARG A3287 " --> pdb=" O ARG A3283 " (cutoff:3.500A) Processing helix chain 'A' and resid 3308 through 3327 removed outlier: 3.994A pdb=" N LEU A3312 " --> pdb=" O THR A3308 " (cutoff:3.500A) Processing helix chain 'A' and resid 3332 through 3346 removed outlier: 5.001A pdb=" N LYS A3336 " --> pdb=" O ALA A3332 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ARG A3337 " --> pdb=" O THR A3333 " (cutoff:3.500A) Proline residue: A3344 - end of helix Processing helix chain 'A' and resid 3350 through 3383 removed outlier: 4.567A pdb=" N LEU A3354 " --> pdb=" O ARG A3350 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N HIS A3355 " --> pdb=" O PRO A3351 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE A3359 " --> pdb=" O HIS A3355 " (cutoff:3.500A) Proline residue: A3360 - end of helix removed outlier: 3.542A pdb=" N GLU A3382 " --> pdb=" O GLN A3378 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ALA A3383 " --> pdb=" O LEU A3379 " (cutoff:3.500A) Processing helix chain 'A' and resid 3389 through 3413 removed outlier: 6.758A pdb=" N LEU A3393 " --> pdb=" O GLU A3389 " (cutoff:3.500A) Proline residue: A3410 - end of helix Processing helix chain 'A' and resid 3419 through 3427 Proline residue: A3427 - end of helix Processing helix chain 'A' and resid 3428 through 3449 removed outlier: 4.775A pdb=" N HIS A3449 " --> pdb=" O TRP A3445 " (cutoff:3.500A) Processing helix chain 'A' and resid 3450 through 3463 Processing helix chain 'A' and resid 3465 through 3478 removed outlier: 6.715A pdb=" N PHE A3469 " --> pdb=" O ASN A3465 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N LEU A3470 " --> pdb=" O ASN A3466 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ASP A3473 " --> pdb=" O PHE A3469 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N SER A3474 " --> pdb=" O LEU A3470 " (cutoff:3.500A) Processing helix chain 'A' and resid 3508 through 3526 removed outlier: 3.564A pdb=" N MET A3517 " --> pdb=" O THR A3513 " (cutoff:3.500A) Proline residue: A3519 - end of helix removed outlier: 3.613A pdb=" N CYS A3525 " --> pdb=" O GLY A3521 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N ALA A3526 " --> pdb=" O LEU A3522 " (cutoff:3.500A) Processing helix chain 'A' and resid 3529 through 3543 Processing helix chain 'A' and resid 3545 through 3557 Processing helix chain 'A' and resid 3562 through 3567 removed outlier: 3.646A pdb=" N SER A3566 " --> pdb=" O LYS A3562 " (cutoff:3.500A) Proline residue: A3567 - end of helix No H-bonds generated for 'chain 'A' and resid 3562 through 3567' Processing helix chain 'A' and resid 3568 through 3579 removed outlier: 3.915A pdb=" N LEU A3579 " --> pdb=" O LEU A3575 " (cutoff:3.500A) Processing helix chain 'A' and resid 3588 through 3612 removed outlier: 3.734A pdb=" N HIS A3605 " --> pdb=" O ALA A3601 " (cutoff:3.500A) Proline residue: A3612 - end of helix Processing helix chain 'A' and resid 3628 through 3638 removed outlier: 3.581A pdb=" N VAL A3632 " --> pdb=" O ARG A3628 " (cutoff:3.500A) Processing helix chain 'A' and resid 3645 through 3665 removed outlier: 3.755A pdb=" N ALA A3659 " --> pdb=" O GLU A3655 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LEU A3663 " --> pdb=" O ALA A3659 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N THR A3664 " --> pdb=" O ALA A3660 " (cutoff:3.500A) Processing helix chain 'A' and resid 3669 through 3680 removed outlier: 3.659A pdb=" N ASP A3676 " --> pdb=" O ARG A3672 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ALA A3680 " --> pdb=" O ASP A3676 " (cutoff:3.500A) Processing helix chain 'A' and resid 3682 through 3687 removed outlier: 3.971A pdb=" N GLU A3686 " --> pdb=" O GLU A3682 " (cutoff:3.500A) Processing helix chain 'A' and resid 3696 through 3711 Processing helix chain 'A' and resid 3719 through 3735 removed outlier: 4.355A pdb=" N CYS A3733 " --> pdb=" O MET A3729 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N HIS A3734 " --> pdb=" O ALA A3730 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N LEU A3735 " --> pdb=" O LYS A3731 " (cutoff:3.500A) Processing helix chain 'A' and resid 3752 through 3772 removed outlier: 3.860A pdb=" N GLU A3757 " --> pdb=" O PHE A3753 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N MET A3758 " --> pdb=" O GLU A3754 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N GLU A3759 " --> pdb=" O GLU A3755 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS A3760 " --> pdb=" O LYS A3756 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU A3770 " --> pdb=" O GLN A3766 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N THR A3772 " --> pdb=" O SER A3768 " (cutoff:3.500A) Processing helix chain 'A' and resid 3774 through 3787 removed outlier: 3.877A pdb=" N MET A3778 " --> pdb=" O GLY A3774 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N VAL A3779 " --> pdb=" O ALA A3775 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N LEU A3780 " --> pdb=" O ALA A3776 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LYS A3787 " --> pdb=" O ILE A3783 " (cutoff:3.500A) Processing helix chain 'A' and resid 3791 through 3806 Processing helix chain 'A' and resid 3809 through 3824 Processing helix chain 'A' and resid 3826 through 3840 removed outlier: 5.853A pdb=" N SER A3840 " --> pdb=" O MET A3836 " (cutoff:3.500A) Processing helix chain 'A' and resid 3843 through 3857 removed outlier: 3.556A pdb=" N ALA A3853 " --> pdb=" O ARG A3849 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLU A3854 " --> pdb=" O GLN A3850 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLY A3855 " --> pdb=" O ASN A3851 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU A3856 " --> pdb=" O LYS A3852 " (cutoff:3.500A) Processing helix chain 'A' and resid 3877 through 3893 removed outlier: 3.645A pdb=" N CYS A3892 " --> pdb=" O LEU A3888 " (cutoff:3.500A) Processing helix chain 'A' and resid 3896 through 3905 Processing helix chain 'A' and resid 3914 through 3938 removed outlier: 3.616A pdb=" N GLU A3928 " --> pdb=" O LEU A3924 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N SER A3929 " --> pdb=" O ARG A3925 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TYR A3937 " --> pdb=" O PHE A3933 " (cutoff:3.500A) Processing helix chain 'A' and resid 3944 through 3970 removed outlier: 3.522A pdb=" N VAL A3957 " --> pdb=" O LYS A3953 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE A3969 " --> pdb=" O LEU A3965 " (cutoff:3.500A) Processing helix chain 'A' and resid 3973 through 3983 Processing helix chain 'A' and resid 3984 through 4007 removed outlier: 3.738A pdb=" N ALA A3988 " --> pdb=" O ARG A3984 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N HIS A3998 " --> pdb=" O HIS A3994 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N MET A4000 " --> pdb=" O PHE A3996 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N MET A4001 " --> pdb=" O ALA A3997 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLN A4005 " --> pdb=" O MET A4001 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N ASP A4006 " --> pdb=" O LYS A4002 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N SER A4007 " --> pdb=" O LEU A4003 " (cutoff:3.500A) Processing helix chain 'A' and resid 4009 through 4032 removed outlier: 3.627A pdb=" N LEU A4031 " --> pdb=" O LEU A4027 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU A4032 " --> pdb=" O LEU A4028 " (cutoff:3.500A) Processing helix chain 'A' and resid 4038 through 4052 Processing helix chain 'A' and resid 4053 through 4072 removed outlier: 3.647A pdb=" N LEU A4068 " --> pdb=" O MET A4064 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP A4070 " --> pdb=" O LEU A4066 " (cutoff:3.500A) Processing helix chain 'A' and resid 4074 through 4082 removed outlier: 4.865A pdb=" N THR A4082 " --> pdb=" O GLN A4078 " (cutoff:3.500A) Processing helix chain 'A' and resid 4089 through 4101 removed outlier: 3.711A pdb=" N MET A4097 " --> pdb=" O PHE A4093 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ASP A4098 " --> pdb=" O GLN A4094 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N SER A4099 " --> pdb=" O LYS A4095 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLN A4100 " --> pdb=" O ALA A4096 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LYS A4101 " --> pdb=" O MET A4097 " (cutoff:3.500A) Processing helix chain 'A' and resid 4104 through 4116 removed outlier: 3.727A pdb=" N ILE A4108 " --> pdb=" O THR A4104 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLN A4109 " --> pdb=" O GLY A4105 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N GLU A4116 " --> pdb=" O LEU A4112 " (cutoff:3.500A) Processing helix chain 'A' and resid 4124 through 4155 removed outlier: 3.732A pdb=" N ALA A4129 " --> pdb=" O PHE A4125 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ASN A4130 " --> pdb=" O GLU A4126 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N PHE A4132 " --> pdb=" O PHE A4128 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N GLU A4134 " --> pdb=" O ASN A4130 " (cutoff:3.500A) Proline residue: A4135 - end of helix removed outlier: 4.528A pdb=" N ASP A4138 " --> pdb=" O GLU A4134 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ILE A4139 " --> pdb=" O PRO A4135 " (cutoff:3.500A) Proline residue: A4155 - end of helix Processing helix chain 'A' and resid 4157 through 4168 Processing helix chain 'A' and resid 4169 through 4175 removed outlier: 4.298A pdb=" N TYR A4173 " --> pdb=" O SER A4169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N PHE A4174 " --> pdb=" O ILE A4170 " (cutoff:3.500A) Processing helix chain 'A' and resid 4198 through 4207 Processing helix chain 'A' and resid 4208 through 4223 Processing helix chain 'A' and resid 4226 through 4252 removed outlier: 3.576A pdb=" N LYS A4230 " --> pdb=" O GLY A4226 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N MET A4231 " --> pdb=" O GLU A4227 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N GLU A4232 " --> pdb=" O ALA A4228 " (cutoff:3.500A) Processing helix chain 'A' and resid 4540 through 4559 removed outlier: 3.539A pdb=" N GLU A4545 " --> pdb=" O TRP A4541 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL A4546 " --> pdb=" O GLY A4542 " (cutoff:3.500A) Processing helix chain 'A' and resid 4560 through 4580 removed outlier: 4.482A pdb=" N PHE A4579 " --> pdb=" O PHE A4575 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N TYR A4580 " --> pdb=" O ILE A4576 " (cutoff:3.500A) Processing helix chain 'A' and resid 4637 through 4683 Proline residue: A4641 - end of helix removed outlier: 4.147A pdb=" N VAL A4666 " --> pdb=" O ASN A4662 " (cutoff:3.500A) Proline residue: A4667 - end of helix Processing helix chain 'A' and resid 4696 through 4709 removed outlier: 3.713A pdb=" N GLN A4700 " --> pdb=" O ASP A4696 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LEU A4704 " --> pdb=" O GLN A4700 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N VAL A4705 " --> pdb=" O TRP A4701 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU A4706 " --> pdb=" O ASP A4702 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ASN A4707 " --> pdb=" O ARG A4703 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N THR A4708 " --> pdb=" O LEU A4704 " (cutoff:3.500A) Proline residue: A4709 - end of helix Processing helix chain 'A' and resid 4719 through 4733 removed outlier: 5.059A pdb=" N ASP A4730 " --> pdb=" O ASP A4726 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N ILE A4731 " --> pdb=" O LYS A4727 " (cutoff:3.500A) Processing helix chain 'A' and resid 4734 through 4742 Processing helix chain 'A' and resid 4772 through 4786 removed outlier: 3.566A pdb=" N ASP A4786 " --> pdb=" O VAL A4782 " (cutoff:3.500A) Processing helix chain 'A' and resid 4787 through 4805 removed outlier: 3.893A pdb=" N HIS A4803 " --> pdb=" O SER A4799 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N TYR A4804 " --> pdb=" O LEU A4800 " (cutoff:3.500A) Processing helix chain 'A' and resid 4806 through 4820 removed outlier: 4.721A pdb=" N ALA A4810 " --> pdb=" O ASN A4806 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ALA A4811 " --> pdb=" O PHE A4807 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N HIS A4812 " --> pdb=" O PHE A4808 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N LEU A4813 " --> pdb=" O PHE A4809 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU A4814 " --> pdb=" O ALA A4810 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N ASP A4815 " --> pdb=" O ALA A4811 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ILE A4816 " --> pdb=" O HIS A4812 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N ALA A4817 " --> pdb=" O LEU A4813 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N MET A4818 " --> pdb=" O LEU A4814 " (cutoff:3.500A) Processing helix chain 'A' and resid 4821 through 4832 removed outlier: 3.714A pdb=" N SER A4829 " --> pdb=" O THR A4825 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N VAL A4830 " --> pdb=" O ILE A4826 " (cutoff:3.500A) Processing helix chain 'A' and resid 4833 through 4858 Processing helix chain 'A' and resid 4859 through 4864 removed outlier: 4.196A pdb=" N TYR A4863 " --> pdb=" O PHE A4859 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ASN A4864 " --> pdb=" O ARG A4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 4859 through 4864' Processing helix chain 'A' and resid 4878 through 4893 removed outlier: 3.870A pdb=" N VAL A4891 " --> pdb=" O MET A4887 " (cutoff:3.500A) Processing helix chain 'A' and resid 4896 through 4901 removed outlier: 4.598A pdb=" N GLU A4900 " --> pdb=" O GLY A4896 " (cutoff:3.500A) Processing helix chain 'A' and resid 4909 through 4924 removed outlier: 3.580A pdb=" N VAL A4915 " --> pdb=" O LEU A4911 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE A4918 " --> pdb=" O VAL A4914 " (cutoff:3.500A) Processing helix chain 'A' and resid 4928 through 4957 removed outlier: 4.723A pdb=" N ILE A4932 " --> pdb=" O LEU A4928 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N GLN A4933 " --> pdb=" O LEU A4929 " (cutoff:3.500A) Processing helix chain 'A' and resid 4964 through 4970 removed outlier: 4.067A pdb=" N PHE A4968 " --> pdb=" O GLY A4964 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N THR A4970 " --> pdb=" O ASP A4966 " (cutoff:3.500A) Processing helix chain 'A' and resid 4973 through 4981 Processing helix chain 'A' and resid 4984 through 4998 Processing helix chain 'A' and resid 5004 through 5017 Processing helix chain 'A' and resid 5027 through 5033 Processing helix chain 'A' and resid 3152 through 3157 removed outlier: 4.169A pdb=" N ILE A3157 " --> pdb=" O PHE A3152 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3152 through 3157' Processing helix chain 'B' and resid 61 through 66 removed outlier: 4.925A pdb=" N CYS B 65 " --> pdb=" O ASP B 61 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N CYS B 66 " --> pdb=" O LEU B 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 61 through 66' Processing helix chain 'B' and resid 74 through 84 Processing helix chain 'B' and resid 250 through 256 removed outlier: 3.929A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ALA B 256 " --> pdb=" O VAL B 252 " (cutoff:3.500A) Processing helix chain 'B' and resid 308 through 313 removed outlier: 6.509A pdb=" N THR B 312 " --> pdb=" O HIS B 308 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER B 313 " --> pdb=" O THR B 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 308 through 313' Processing helix chain 'B' and resid 364 through 370 removed outlier: 4.290A pdb=" N LEU B 369 " --> pdb=" O LYS B 365 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY B 370 " --> pdb=" O ALA B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 394 through 423 removed outlier: 3.530A pdb=" N HIS B 405 " --> pdb=" O ALA B 401 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLY B 409 " --> pdb=" O HIS B 405 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU B 410 " --> pdb=" O SER B 406 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR B 411 " --> pdb=" O THR B 407 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLY B 423 " --> pdb=" O ASP B 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 Processing helix chain 'B' and resid 460 through 482 Processing helix chain 'B' and resid 483 through 496 removed outlier: 3.850A pdb=" N VAL B 496 " --> pdb=" O ASP B 492 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 507 removed outlier: 3.945A pdb=" N TYR B 506 " --> pdb=" O HIS B 502 " (cutoff:3.500A) Processing helix chain 'B' and resid 512 through 531 removed outlier: 4.672A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 544 removed outlier: 3.814A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER B 541 " --> pdb=" O CYS B 537 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N THR B 542 " --> pdb=" O ALA B 538 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ASN B 543 " --> pdb=" O LEU B 539 " (cutoff:3.500A) Processing helix chain 'B' and resid 545 through 552 removed outlier: 4.023A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ASP B 552 " --> pdb=" O VAL B 548 " (cutoff:3.500A) Processing helix chain 'B' and resid 556 through 571 removed outlier: 4.288A pdb=" N ILE B 560 " --> pdb=" O ALA B 556 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.638A pdb=" N ILE B 577 " --> pdb=" O GLU B 573 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE B 578 " --> pdb=" O VAL B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 593 removed outlier: 3.565A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS B 584 " --> pdb=" O GLU B 580 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 3.853A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 Processing helix chain 'B' and resid 810 through 815 removed outlier: 4.464A pdb=" N ALA B 814 " --> pdb=" O PRO B 810 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N VAL B 815 " --> pdb=" O CYS B 811 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 810 through 815' Processing helix chain 'B' and resid 847 through 852 removed outlier: 3.989A pdb=" N PHE B 851 " --> pdb=" O SER B 847 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N VAL B 852 " --> pdb=" O HIS B 848 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 847 through 852' Processing helix chain 'B' and resid 864 through 885 removed outlier: 4.393A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ILE B 878 " --> pdb=" O LEU B 874 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N GLU B 880 " --> pdb=" O GLU B 876 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LEU B 881 " --> pdb=" O ASN B 877 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N TRP B 882 " --> pdb=" O ILE B 878 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N ALA B 883 " --> pdb=" O HIS B 879 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N THR B 885 " --> pdb=" O LEU B 881 " (cutoff:3.500A) Processing helix chain 'B' and resid 909 through 914 removed outlier: 3.646A pdb=" N LEU B 913 " --> pdb=" O ASN B 909 " (cutoff:3.500A) Proline residue: B 914 - end of helix No H-bonds generated for 'chain 'B' and resid 909 through 914' Processing helix chain 'B' and resid 915 through 936 Processing helix chain 'B' and resid 945 through 950 removed outlier: 3.831A pdb=" N ASN B 949 " --> pdb=" O LYS B 945 " (cutoff:3.500A) Processing helix chain 'B' and resid 978 through 1004 Processing helix chain 'B' and resid 1028 through 1050 removed outlier: 4.490A pdb=" N GLY B1050 " --> pdb=" O LEU B1046 " (cutoff:3.500A) Processing helix chain 'B' and resid 1207 through 1212 removed outlier: 5.065A pdb=" N ARG B1212 " --> pdb=" O VAL B1208 " (cutoff:3.500A) Processing helix chain 'B' and resid 1217 through 1222 removed outlier: 6.534A pdb=" N GLU B1221 " --> pdb=" O CYS B1217 " (cutoff:3.500A) Processing helix chain 'B' and resid 1423 through 1430 removed outlier: 3.521A pdb=" N LEU B1428 " --> pdb=" O PRO B1424 " (cutoff:3.500A) Processing helix chain 'B' and resid 1444 through 1449 removed outlier: 3.710A pdb=" N VAL B1448 " --> pdb=" O GLU B1444 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N TRP B1449 " --> pdb=" O PRO B1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1444 through 1449' Processing helix chain 'B' and resid 1496 through 1501 removed outlier: 4.572A pdb=" N PHE B1500 " --> pdb=" O TRP B1496 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N VAL B1501 " --> pdb=" O GLY B1497 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1496 through 1501' Processing helix chain 'B' and resid 1574 through 1580 removed outlier: 4.039A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N MET B1579 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N PHE B1580 " --> pdb=" O SER B1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1574 through 1580' Processing helix chain 'B' and resid 1649 through 1657 removed outlier: 4.097A pdb=" N LEU B1653 " --> pdb=" O ASP B1649 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N SER B1654 " --> pdb=" O ILE B1650 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU B1655 " --> pdb=" O LEU B1651 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU B1657 " --> pdb=" O LEU B1653 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.509A pdb=" N CYS B1674 " --> pdb=" O TYR B1670 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA B1675 " --> pdb=" O ARG B1671 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1689 removed outlier: 3.945A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) Processing helix chain 'B' and resid 1690 through 1700 Processing helix chain 'B' and resid 1704 through 1719 Processing helix chain 'B' and resid 1721 through 1734 removed outlier: 3.778A pdb=" N SER B1726 " --> pdb=" O SER B1722 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLU B1733 " --> pdb=" O SER B1729 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N TYR B1734 " --> pdb=" O MET B1730 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1746 removed outlier: 5.694A pdb=" N THR B1746 " --> pdb=" O THR B1742 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.702A pdb=" N ASP B1809 " --> pdb=" O GLU B1805 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1852 Proline residue: B1840 - end of helix Processing helix chain 'B' and resid 1855 through 1867 Processing helix chain 'B' and resid 1925 through 1930 removed outlier: 4.623A pdb=" N MET B1929 " --> pdb=" O GLY B1925 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N LYS B1930 " --> pdb=" O LEU B1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1925 through 1930' Processing helix chain 'B' and resid 1932 through 1987 removed outlier: 3.766A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP B1967 " --> pdb=" O GLU B1963 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ARG B1982 " --> pdb=" O ALA B1978 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N PHE B1984 " --> pdb=" O LEU B1980 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N THR B1985 " --> pdb=" O MET B1981 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N MET B1986 " --> pdb=" O ARG B1982 " (cutoff:3.500A) Processing helix chain 'B' and resid 1991 through 2000 removed outlier: 4.655A pdb=" N GLU B1997 " --> pdb=" O ARG B1993 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2011 removed outlier: 3.620A pdb=" N GLN B2005 " --> pdb=" O PRO B2001 " (cutoff:3.500A) Processing helix chain 'B' and resid 2017 through 2022 removed outlier: 3.806A pdb=" N CYS B2021 " --> pdb=" O ASP B2017 " (cutoff:3.500A) Proline residue: B2022 - end of helix No H-bonds generated for 'chain 'B' and resid 2017 through 2022' Processing helix chain 'B' and resid 2024 through 2043 removed outlier: 3.545A pdb=" N LEU B2031 " --> pdb=" O ILE B2027 " (cutoff:3.500A) Processing helix chain 'B' and resid 2094 through 2109 removed outlier: 4.134A pdb=" N SER B2099 " --> pdb=" O GLN B2095 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.872A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASP B2129 " --> pdb=" O HIS B2125 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2142 Proline residue: B2139 - end of helix removed outlier: 5.208A pdb=" N TYR B2142 " --> pdb=" O LEU B2138 " (cutoff:3.500A) Processing helix chain 'B' and resid 2145 through 2169 removed outlier: 4.015A pdb=" N VAL B2149 " --> pdb=" O SER B2145 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N GLU B2150 " --> pdb=" O PRO B2146 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N ASP B2151 " --> pdb=" O SER B2147 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER B2154 " --> pdb=" O GLU B2150 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU B2155 " --> pdb=" O ASP B2151 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU B2166 " --> pdb=" O ILE B2162 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2188 removed outlier: 4.039A pdb=" N ASN B2176 " --> pdb=" O PRO B2172 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) Processing helix chain 'B' and resid 2189 through 2194 Processing helix chain 'B' and resid 2195 through 2219 removed outlier: 5.600A pdb=" N MET B2203 " --> pdb=" O ARG B2199 " (cutoff:3.500A) removed outlier: 8.538A pdb=" N HIS B2204 " --> pdb=" O ALA B2200 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLU B2205 " --> pdb=" O LEU B2201 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR B2206 " --> pdb=" O GLY B2202 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY B2218 " --> pdb=" O VAL B2214 " (cutoff:3.500A) Processing helix chain 'B' and resid 2225 through 2244 removed outlier: 3.531A pdb=" N VAL B2229 " --> pdb=" O PHE B2225 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ARG B2244 " --> pdb=" O CYS B2240 " (cutoff:3.500A) Processing helix chain 'B' and resid 2245 through 2254 removed outlier: 4.092A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LEU B2254 " --> pdb=" O MET B2250 " (cutoff:3.500A) Processing helix chain 'B' and resid 2255 through 2262 removed outlier: 3.916A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLY B2262 " --> pdb=" O LEU B2258 " (cutoff:3.500A) Processing helix chain 'B' and resid 2263 through 2268 removed outlier: 4.525A pdb=" N MET B2267 " --> pdb=" O ILE B2263 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N GLN B2268 " --> pdb=" O GLY B2264 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2263 through 2268' Processing helix chain 'B' and resid 2271 through 2281 Processing helix chain 'B' and resid 2283 through 2291 removed outlier: 4.683A pdb=" N ALA B2287 " --> pdb=" O ASN B2283 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LEU B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ALA B2289 " --> pdb=" O GLU B2285 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N LEU B2290 " --> pdb=" O LEU B2286 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N GLN B2291 " --> pdb=" O ALA B2287 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2283 through 2291' Processing helix chain 'B' and resid 2292 through 2308 removed outlier: 3.746A pdb=" N GLU B2296 " --> pdb=" O GLU B2292 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS B2297 " --> pdb=" O GLN B2293 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN B2308 " --> pdb=" O GLY B2304 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 removed outlier: 3.788A pdb=" N LYS B2316 " --> pdb=" O MET B2312 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N GLY B2317 " --> pdb=" O LEU B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2324 through 2340 Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 3.677A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS B2360 " --> pdb=" O LEU B2356 " (cutoff:3.500A) Proline residue: B2361 - end of helix Processing helix chain 'B' and resid 2375 through 2390 Proline residue: B2390 - end of helix Processing helix chain 'B' and resid 2417 through 2437 removed outlier: 3.569A pdb=" N MET B2423 " --> pdb=" O GLY B2419 " (cutoff:3.500A) Processing helix chain 'B' and resid 2439 through 2446 Processing helix chain 'B' and resid 2447 through 2462 removed outlier: 3.704A pdb=" N ARG B2454 " --> pdb=" O ALA B2450 " (cutoff:3.500A) Proline residue: B2462 - end of helix Processing helix chain 'B' and resid 2463 through 2472 Processing helix chain 'B' and resid 2495 through 2509 removed outlier: 3.824A pdb=" N LYS B2499 " --> pdb=" O VAL B2495 " (cutoff:3.500A) Processing helix chain 'B' and resid 2514 through 2525 removed outlier: 4.124A pdb=" N VAL B2524 " --> pdb=" O HIS B2520 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLY B2525 " --> pdb=" O VAL B2521 " (cutoff:3.500A) Processing helix chain 'B' and resid 2526 through 2538 removed outlier: 5.207A pdb=" N THR B2538 " --> pdb=" O ALA B2534 " (cutoff:3.500A) Processing helix chain 'B' and resid 2544 through 2566 removed outlier: 5.697A pdb=" N LEU B2559 " --> pdb=" O CYS B2555 " (cutoff:3.500A) Proline residue: B2560 - end of helix Processing helix chain 'B' and resid 2575 through 2593 removed outlier: 3.701A pdb=" N VAL B2579 " --> pdb=" O ARG B2575 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLY B2592 " --> pdb=" O ARG B2588 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ARG B2593 " --> pdb=" O LEU B2589 " (cutoff:3.500A) Processing helix chain 'B' and resid 2596 through 2614 removed outlier: 3.704A pdb=" N TYR B2613 " --> pdb=" O ALA B2609 " (cutoff:3.500A) Processing helix chain 'B' and resid 2615 through 2630 removed outlier: 3.692A pdb=" N LEU B2619 " --> pdb=" O ARG B2615 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLN B2620 " --> pdb=" O PRO B2616 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N HIS B2621 " --> pdb=" O SER B2617 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LEU B2622 " --> pdb=" O MET B2618 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N PHE B2628 " --> pdb=" O ARG B2624 " (cutoff:3.500A) Processing helix chain 'B' and resid 2636 through 2652 Proline residue: B2640 - end of helix Processing helix chain 'B' and resid 2668 through 2690 removed outlier: 6.575A pdb=" N LEU B2672 " --> pdb=" O SER B2668 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N HIS B2673 " --> pdb=" O GLU B2669 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N LYS B2690 " --> pdb=" O LEU B2686 " (cutoff:3.500A) Processing helix chain 'B' and resid 2693 through 2711 removed outlier: 4.051A pdb=" N MET B2698 " --> pdb=" O GLU B2694 " (cutoff:3.500A) Proline residue: B2701 - end of helix Proline residue: B2711 - end of helix Processing helix chain 'B' and resid 2741 through 2746 removed outlier: 5.673A pdb=" N VAL B2745 " --> pdb=" O GLU B2741 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N ILE B2746 " --> pdb=" O THR B2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2741 through 2746' Processing helix chain 'B' and resid 2751 through 2774 removed outlier: 3.918A pdb=" N LYS B2757 " --> pdb=" O SER B2753 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N HIS B2763 " --> pdb=" O ALA B2759 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN B2774 " --> pdb=" O LYS B2770 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2818 removed outlier: 4.472A pdb=" N LYS B2802 " --> pdb=" O SER B2798 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ARG B2806 " --> pdb=" O LYS B2802 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N TRP B2807 " --> pdb=" O GLU B2803 " (cutoff:3.500A) Proline residue: B2808 - end of helix Processing helix chain 'B' and resid 2868 through 2895 removed outlier: 3.821A pdb=" N GLU B2893 " --> pdb=" O LYS B2889 " (cutoff:3.500A) Processing helix chain 'B' and resid 2907 through 2912 removed outlier: 5.595A pdb=" N THR B2912 " --> pdb=" O TYR B2908 " (cutoff:3.500A) Processing helix chain 'B' and resid 2914 through 2932 removed outlier: 5.805A pdb=" N ARG B2918 " --> pdb=" O LYS B2914 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS B2922 " --> pdb=" O ARG B2918 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU B2926 " --> pdb=" O LYS B2922 " (cutoff:3.500A) Processing helix chain 'B' and resid 2949 through 2982 removed outlier: 6.414A pdb=" N PHE B2955 " --> pdb=" O ILE B2951 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N ALA B2956 " --> pdb=" O GLU B2952 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N PHE B2957 " --> pdb=" O LYS B2953 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE B2969 " --> pdb=" O ARG B2965 " (cutoff:3.500A) Processing helix chain 'B' and resid 2991 through 3014 removed outlier: 4.927A pdb=" N LEU B3003 " --> pdb=" O ALA B2999 " (cutoff:3.500A) Proline residue: B3004 - end of helix removed outlier: 3.776A pdb=" N THR B3011 " --> pdb=" O ASN B3007 " (cutoff:3.500A) Processing helix chain 'B' and resid 3032 through 3051 removed outlier: 3.512A pdb=" N ILE B3039 " --> pdb=" O GLU B3035 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR B3040 " --> pdb=" O LYS B3036 " (cutoff:3.500A) Processing helix chain 'B' and resid 3053 through 3058 removed outlier: 3.581A pdb=" N PHE B3057 " --> pdb=" O ARG B3053 " (cutoff:3.500A) Processing helix chain 'B' and resid 3059 through 3075 removed outlier: 4.722A pdb=" N ALA B3063 " --> pdb=" O THR B3059 " (cutoff:3.500A) Processing helix chain 'B' and resid 3076 through 3083 removed outlier: 3.644A pdb=" N VAL B3080 " --> pdb=" O ASP B3076 " (cutoff:3.500A) Processing helix chain 'B' and resid 3085 through 3112 removed outlier: 3.788A pdb=" N LYS B3089 " --> pdb=" O PRO B3085 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU B3108 " --> pdb=" O GLU B3104 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEU B3112 " --> pdb=" O GLU B3108 " (cutoff:3.500A) Processing helix chain 'B' and resid 3123 through 3151 removed outlier: 3.606A pdb=" N GLN B3127 " --> pdb=" O LYS B3123 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N LEU B3137 " --> pdb=" O THR B3133 " (cutoff:3.500A) Proline residue: B3138 - end of helix Processing helix chain 'B' and resid 3159 through 3179 removed outlier: 4.891A pdb=" N VAL B3163 " --> pdb=" O ASP B3159 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LEU B3175 " --> pdb=" O SER B3171 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N GLY B3176 " --> pdb=" O ILE B3172 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N THR B3177 " --> pdb=" O TYR B3173 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N THR B3178 " --> pdb=" O SER B3174 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N LYS B3179 " --> pdb=" O LEU B3175 " (cutoff:3.500A) Processing helix chain 'B' and resid 3180 through 3201 Proline residue: B3188 - end of helix Processing helix chain 'B' and resid 3207 through 3212 removed outlier: 3.559A pdb=" N ASN B3211 " --> pdb=" O GLU B3207 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLU B3212 " --> pdb=" O PRO B3208 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3207 through 3212' Processing helix chain 'B' and resid 3217 through 3222 Processing helix chain 'B' and resid 3223 through 3231 removed outlier: 4.488A pdb=" N ARG B3227 " --> pdb=" O SER B3223 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N ALA B3228 " --> pdb=" O PRO B3224 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ILE B3229 " --> pdb=" O ARG B3225 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N LEU B3230 " --> pdb=" O GLU B3226 " (cutoff:3.500A) removed outlier: 6.007A pdb=" N GLY B3231 " --> pdb=" O ARG B3227 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3223 through 3231' Processing helix chain 'B' and resid 3235 through 3241 removed outlier: 4.746A pdb=" N CYS B3240 " --> pdb=" O VAL B3236 " (cutoff:3.500A) Proline residue: B3241 - end of helix Processing helix chain 'B' and resid 3245 through 3260 removed outlier: 3.670A pdb=" N MET B3250 " --> pdb=" O LEU B3246 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA B3251 " --> pdb=" O ASP B3247 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY B3260 " --> pdb=" O LEU B3256 " (cutoff:3.500A) Processing helix chain 'B' and resid 3262 through 3267 Proline residue: B3267 - end of helix Processing helix chain 'B' and resid 3268 through 3288 removed outlier: 4.069A pdb=" N LEU B3274 " --> pdb=" O ILE B3270 " (cutoff:3.500A) Proline residue: B3275 - end of helix removed outlier: 3.686A pdb=" N LEU B3281 " --> pdb=" O LEU B3277 " (cutoff:3.500A) Proline residue: B3282 - end of helix removed outlier: 4.219A pdb=" N GLU B3286 " --> pdb=" O PRO B3282 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ARG B3287 " --> pdb=" O ARG B3283 " (cutoff:3.500A) Processing helix chain 'B' and resid 3308 through 3327 removed outlier: 3.994A pdb=" N LEU B3312 " --> pdb=" O THR B3308 " (cutoff:3.500A) Processing helix chain 'B' and resid 3332 through 3346 removed outlier: 5.000A pdb=" N LYS B3336 " --> pdb=" O ALA B3332 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ARG B3337 " --> pdb=" O THR B3333 " (cutoff:3.500A) Proline residue: B3344 - end of helix Processing helix chain 'B' and resid 3350 through 3383 removed outlier: 4.565A pdb=" N LEU B3354 " --> pdb=" O ARG B3350 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N HIS B3355 " --> pdb=" O PRO B3351 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE B3359 " --> pdb=" O HIS B3355 " (cutoff:3.500A) Proline residue: B3360 - end of helix removed outlier: 3.541A pdb=" N GLU B3382 " --> pdb=" O GLN B3378 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ALA B3383 " --> pdb=" O LEU B3379 " (cutoff:3.500A) Processing helix chain 'B' and resid 3389 through 3413 removed outlier: 6.759A pdb=" N LEU B3393 " --> pdb=" O GLU B3389 " (cutoff:3.500A) Proline residue: B3410 - end of helix Processing helix chain 'B' and resid 3419 through 3427 Proline residue: B3427 - end of helix Processing helix chain 'B' and resid 3428 through 3449 removed outlier: 4.776A pdb=" N HIS B3449 " --> pdb=" O TRP B3445 " (cutoff:3.500A) Processing helix chain 'B' and resid 3450 through 3463 Processing helix chain 'B' and resid 3465 through 3478 removed outlier: 6.714A pdb=" N PHE B3469 " --> pdb=" O ASN B3465 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N LEU B3470 " --> pdb=" O ASN B3466 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ASP B3473 " --> pdb=" O PHE B3469 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N SER B3474 " --> pdb=" O LEU B3470 " (cutoff:3.500A) Processing helix chain 'B' and resid 3508 through 3526 removed outlier: 3.565A pdb=" N MET B3517 " --> pdb=" O THR B3513 " (cutoff:3.500A) Proline residue: B3519 - end of helix removed outlier: 3.614A pdb=" N CYS B3525 " --> pdb=" O GLY B3521 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N ALA B3526 " --> pdb=" O LEU B3522 " (cutoff:3.500A) Processing helix chain 'B' and resid 3529 through 3543 Processing helix chain 'B' and resid 3545 through 3557 Processing helix chain 'B' and resid 3562 through 3567 removed outlier: 3.646A pdb=" N SER B3566 " --> pdb=" O LYS B3562 " (cutoff:3.500A) Proline residue: B3567 - end of helix No H-bonds generated for 'chain 'B' and resid 3562 through 3567' Processing helix chain 'B' and resid 3568 through 3579 removed outlier: 3.914A pdb=" N LEU B3579 " --> pdb=" O LEU B3575 " (cutoff:3.500A) Processing helix chain 'B' and resid 3588 through 3612 removed outlier: 3.734A pdb=" N HIS B3605 " --> pdb=" O ALA B3601 " (cutoff:3.500A) Proline residue: B3612 - end of helix Processing helix chain 'B' and resid 3628 through 3638 removed outlier: 3.582A pdb=" N VAL B3632 " --> pdb=" O ARG B3628 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3665 removed outlier: 3.755A pdb=" N ALA B3659 " --> pdb=" O GLU B3655 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU B3663 " --> pdb=" O ALA B3659 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N THR B3664 " --> pdb=" O ALA B3660 " (cutoff:3.500A) Processing helix chain 'B' and resid 3669 through 3680 removed outlier: 3.659A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ALA B3680 " --> pdb=" O ASP B3676 " (cutoff:3.500A) Processing helix chain 'B' and resid 3682 through 3687 removed outlier: 3.971A pdb=" N GLU B3686 " --> pdb=" O GLU B3682 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3711 Processing helix chain 'B' and resid 3719 through 3735 removed outlier: 4.355A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N HIS B3734 " --> pdb=" O ALA B3730 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N LEU B3735 " --> pdb=" O LYS B3731 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3772 removed outlier: 3.860A pdb=" N GLU B3757 " --> pdb=" O PHE B3753 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N MET B3758 " --> pdb=" O GLU B3754 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLU B3759 " --> pdb=" O GLU B3755 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS B3760 " --> pdb=" O LYS B3756 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU B3770 " --> pdb=" O GLN B3766 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THR B3772 " --> pdb=" O SER B3768 " (cutoff:3.500A) Processing helix chain 'B' and resid 3774 through 3787 removed outlier: 3.876A pdb=" N MET B3778 " --> pdb=" O GLY B3774 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N VAL B3779 " --> pdb=" O ALA B3775 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LEU B3780 " --> pdb=" O ALA B3776 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 Processing helix chain 'B' and resid 3809 through 3824 Processing helix chain 'B' and resid 3826 through 3840 removed outlier: 5.853A pdb=" N SER B3840 " --> pdb=" O MET B3836 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 3.556A pdb=" N ALA B3853 " --> pdb=" O ARG B3849 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLU B3854 " --> pdb=" O GLN B3850 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLY B3855 " --> pdb=" O ASN B3851 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU B3856 " --> pdb=" O LYS B3852 " (cutoff:3.500A) Processing helix chain 'B' and resid 3877 through 3893 removed outlier: 3.646A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3896 through 3905 Processing helix chain 'B' and resid 3914 through 3938 removed outlier: 3.616A pdb=" N GLU B3928 " --> pdb=" O LEU B3924 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 removed outlier: 3.522A pdb=" N VAL B3957 " --> pdb=" O LYS B3953 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE B3969 " --> pdb=" O LEU B3965 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3983 Processing helix chain 'B' and resid 3984 through 4007 removed outlier: 3.738A pdb=" N ALA B3988 " --> pdb=" O ARG B3984 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N MET B4001 " --> pdb=" O ALA B3997 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLN B4005 " --> pdb=" O MET B4001 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ASP B4006 " --> pdb=" O LYS B4002 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N SER B4007 " --> pdb=" O LEU B4003 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.625A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 Processing helix chain 'B' and resid 4053 through 4072 removed outlier: 3.648A pdb=" N LEU B4068 " --> pdb=" O MET B4064 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4082 removed outlier: 4.865A pdb=" N THR B4082 " --> pdb=" O GLN B4078 " (cutoff:3.500A) Processing helix chain 'B' and resid 4089 through 4101 removed outlier: 3.710A pdb=" N MET B4097 " --> pdb=" O PHE B4093 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N SER B4099 " --> pdb=" O LYS B4095 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLN B4100 " --> pdb=" O ALA B4096 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4116 removed outlier: 3.727A pdb=" N ILE B4108 " --> pdb=" O THR B4104 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLN B4109 " --> pdb=" O GLY B4105 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N GLU B4116 " --> pdb=" O LEU B4112 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4155 removed outlier: 3.732A pdb=" N ALA B4129 " --> pdb=" O PHE B4125 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Proline residue: B4135 - end of helix removed outlier: 4.527A pdb=" N ASP B4138 " --> pdb=" O GLU B4134 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ILE B4139 " --> pdb=" O PRO B4135 " (cutoff:3.500A) Proline residue: B4155 - end of helix Processing helix chain 'B' and resid 4157 through 4168 Processing helix chain 'B' and resid 4169 through 4175 removed outlier: 4.298A pdb=" N TYR B4173 " --> pdb=" O SER B4169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N PHE B4174 " --> pdb=" O ILE B4170 " (cutoff:3.500A) Processing helix chain 'B' and resid 4198 through 4207 Processing helix chain 'B' and resid 4208 through 4223 Processing helix chain 'B' and resid 4226 through 4252 removed outlier: 3.576A pdb=" N LYS B4230 " --> pdb=" O GLY B4226 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N MET B4231 " --> pdb=" O GLU B4227 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N GLU B4232 " --> pdb=" O ALA B4228 " (cutoff:3.500A) Processing helix chain 'B' and resid 4540 through 4559 removed outlier: 3.539A pdb=" N GLU B4545 " --> pdb=" O TRP B4541 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL B4546 " --> pdb=" O GLY B4542 " (cutoff:3.500A) Processing helix chain 'B' and resid 4560 through 4580 removed outlier: 4.482A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N TYR B4580 " --> pdb=" O ILE B4576 " (cutoff:3.500A) Processing helix chain 'B' and resid 4637 through 4683 Proline residue: B4641 - end of helix removed outlier: 4.147A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix Processing helix chain 'B' and resid 4696 through 4709 removed outlier: 3.713A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N THR B4708 " --> pdb=" O LEU B4704 " (cutoff:3.500A) Proline residue: B4709 - end of helix Processing helix chain 'B' and resid 4719 through 4733 removed outlier: 5.059A pdb=" N ASP B4730 " --> pdb=" O ASP B4726 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ILE B4731 " --> pdb=" O LYS B4727 " (cutoff:3.500A) Processing helix chain 'B' and resid 4734 through 4742 Processing helix chain 'B' and resid 4772 through 4786 removed outlier: 3.566A pdb=" N ASP B4786 " --> pdb=" O VAL B4782 " (cutoff:3.500A) Processing helix chain 'B' and resid 4787 through 4805 removed outlier: 3.893A pdb=" N HIS B4803 " --> pdb=" O SER B4799 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N TYR B4804 " --> pdb=" O LEU B4800 " (cutoff:3.500A) Processing helix chain 'B' and resid 4806 through 4820 removed outlier: 4.721A pdb=" N ALA B4810 " --> pdb=" O ASN B4806 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N ALA B4811 " --> pdb=" O PHE B4807 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N ALA B4817 " --> pdb=" O LEU B4813 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N MET B4818 " --> pdb=" O LEU B4814 " (cutoff:3.500A) Processing helix chain 'B' and resid 4821 through 4832 removed outlier: 3.714A pdb=" N SER B4829 " --> pdb=" O THR B4825 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 Processing helix chain 'B' and resid 4859 through 4864 removed outlier: 4.195A pdb=" N TYR B4863 " --> pdb=" O PHE B4859 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ASN B4864 " --> pdb=" O ARG B4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4859 through 4864' Processing helix chain 'B' and resid 4878 through 4893 removed outlier: 3.870A pdb=" N VAL B4891 " --> pdb=" O MET B4887 " (cutoff:3.500A) Processing helix chain 'B' and resid 4896 through 4901 removed outlier: 4.598A pdb=" N GLU B4900 " --> pdb=" O GLY B4896 " (cutoff:3.500A) Processing helix chain 'B' and resid 4909 through 4924 removed outlier: 3.581A pdb=" N VAL B4915 " --> pdb=" O LEU B4911 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE B4918 " --> pdb=" O VAL B4914 " (cutoff:3.500A) Processing helix chain 'B' and resid 4928 through 4957 removed outlier: 4.723A pdb=" N ILE B4932 " --> pdb=" O LEU B4928 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N GLN B4933 " --> pdb=" O LEU B4929 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4970 removed outlier: 4.067A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N THR B4970 " --> pdb=" O ASP B4966 " (cutoff:3.500A) Processing helix chain 'B' and resid 4973 through 4981 Processing helix chain 'B' and resid 4984 through 4998 Processing helix chain 'B' and resid 5004 through 5017 Processing helix chain 'B' and resid 5027 through 5033 Processing helix chain 'B' and resid 3152 through 3157 removed outlier: 4.168A pdb=" N ILE B3157 " --> pdb=" O PHE B3152 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3152 through 3157' Processing helix chain 'C' and resid 61 through 66 removed outlier: 4.925A pdb=" N CYS C 65 " --> pdb=" O ASP C 61 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N CYS C 66 " --> pdb=" O LEU C 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 61 through 66' Processing helix chain 'C' and resid 74 through 84 Processing helix chain 'C' and resid 250 through 256 removed outlier: 3.929A pdb=" N THR C 254 " --> pdb=" O GLY C 250 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ALA C 256 " --> pdb=" O VAL C 252 " (cutoff:3.500A) Processing helix chain 'C' and resid 308 through 313 removed outlier: 6.509A pdb=" N THR C 312 " --> pdb=" O HIS C 308 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER C 313 " --> pdb=" O THR C 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 308 through 313' Processing helix chain 'C' and resid 364 through 370 removed outlier: 4.290A pdb=" N LEU C 369 " --> pdb=" O LYS C 365 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY C 370 " --> pdb=" O ALA C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 394 through 423 removed outlier: 3.530A pdb=" N HIS C 405 " --> pdb=" O ALA C 401 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLY C 409 " --> pdb=" O HIS C 405 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU C 410 " --> pdb=" O SER C 406 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR C 411 " --> pdb=" O THR C 407 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE C 421 " --> pdb=" O GLY C 417 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLY C 423 " --> pdb=" O ASP C 419 " (cutoff:3.500A) Processing helix chain 'C' and resid 437 through 453 Processing helix chain 'C' and resid 460 through 482 Processing helix chain 'C' and resid 483 through 496 removed outlier: 3.850A pdb=" N VAL C 496 " --> pdb=" O ASP C 492 " (cutoff:3.500A) Processing helix chain 'C' and resid 499 through 507 removed outlier: 3.945A pdb=" N TYR C 506 " --> pdb=" O HIS C 502 " (cutoff:3.500A) Processing helix chain 'C' and resid 512 through 531 removed outlier: 4.672A pdb=" N LYS C 516 " --> pdb=" O ALA C 512 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N GLU C 517 " --> pdb=" O GLU C 513 " (cutoff:3.500A) Processing helix chain 'C' and resid 533 through 544 removed outlier: 3.814A pdb=" N PHE C 540 " --> pdb=" O ASN C 536 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER C 541 " --> pdb=" O CYS C 537 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N THR C 542 " --> pdb=" O ALA C 538 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ASN C 543 " --> pdb=" O LEU C 539 " (cutoff:3.500A) Processing helix chain 'C' and resid 545 through 552 removed outlier: 4.023A pdb=" N LYS C 550 " --> pdb=" O TRP C 546 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU C 551 " --> pdb=" O VAL C 547 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ASP C 552 " --> pdb=" O VAL C 548 " (cutoff:3.500A) Processing helix chain 'C' and resid 556 through 571 removed outlier: 4.288A pdb=" N ILE C 560 " --> pdb=" O ALA C 556 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU C 570 " --> pdb=" O CYS C 566 " (cutoff:3.500A) Processing helix chain 'C' and resid 572 through 578 removed outlier: 3.638A pdb=" N ILE C 577 " --> pdb=" O GLU C 573 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE C 578 " --> pdb=" O VAL C 574 " (cutoff:3.500A) Processing helix chain 'C' and resid 579 through 593 removed outlier: 3.565A pdb=" N ILE C 583 " --> pdb=" O GLN C 579 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS C 584 " --> pdb=" O GLU C 580 " (cutoff:3.500A) Processing helix chain 'C' and resid 596 through 609 removed outlier: 3.853A pdb=" N LEU C 600 " --> pdb=" O ASN C 596 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL C 608 " --> pdb=" O CYS C 604 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N CYS C 609 " --> pdb=" O SER C 605 " (cutoff:3.500A) Processing helix chain 'C' and resid 614 through 625 Processing helix chain 'C' and resid 810 through 815 removed outlier: 4.464A pdb=" N ALA C 814 " --> pdb=" O PRO C 810 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N VAL C 815 " --> pdb=" O CYS C 811 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 810 through 815' Processing helix chain 'C' and resid 847 through 852 removed outlier: 3.989A pdb=" N PHE C 851 " --> pdb=" O SER C 847 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N VAL C 852 " --> pdb=" O HIS C 848 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 847 through 852' Processing helix chain 'C' and resid 864 through 885 removed outlier: 4.393A pdb=" N ILE C 870 " --> pdb=" O HIS C 866 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N GLU C 872 " --> pdb=" O GLU C 868 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N LYS C 873 " --> pdb=" O ARG C 869 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ILE C 878 " --> pdb=" O LEU C 874 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N GLU C 880 " --> pdb=" O GLU C 876 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LEU C 881 " --> pdb=" O ASN C 877 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N TRP C 882 " --> pdb=" O ILE C 878 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N ALA C 883 " --> pdb=" O HIS C 879 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N THR C 885 " --> pdb=" O LEU C 881 " (cutoff:3.500A) Processing helix chain 'C' and resid 909 through 914 removed outlier: 3.646A pdb=" N LEU C 913 " --> pdb=" O ASN C 909 " (cutoff:3.500A) Proline residue: C 914 - end of helix No H-bonds generated for 'chain 'C' and resid 909 through 914' Processing helix chain 'C' and resid 915 through 936 Processing helix chain 'C' and resid 945 through 950 removed outlier: 3.831A pdb=" N ASN C 949 " --> pdb=" O LYS C 945 " (cutoff:3.500A) Processing helix chain 'C' and resid 978 through 1004 Processing helix chain 'C' and resid 1028 through 1050 removed outlier: 4.490A pdb=" N GLY C1050 " --> pdb=" O LEU C1046 " (cutoff:3.500A) Processing helix chain 'C' and resid 1207 through 1212 removed outlier: 5.065A pdb=" N ARG C1212 " --> pdb=" O VAL C1208 " (cutoff:3.500A) Processing helix chain 'C' and resid 1217 through 1222 removed outlier: 6.534A pdb=" N GLU C1221 " --> pdb=" O CYS C1217 " (cutoff:3.500A) Processing helix chain 'C' and resid 1423 through 1430 removed outlier: 3.521A pdb=" N LEU C1428 " --> pdb=" O PRO C1424 " (cutoff:3.500A) Processing helix chain 'C' and resid 1444 through 1449 removed outlier: 3.709A pdb=" N VAL C1448 " --> pdb=" O GLU C1444 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N TRP C1449 " --> pdb=" O PRO C1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1444 through 1449' Processing helix chain 'C' and resid 1496 through 1501 removed outlier: 4.572A pdb=" N PHE C1500 " --> pdb=" O TRP C1496 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N VAL C1501 " --> pdb=" O GLY C1497 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1496 through 1501' Processing helix chain 'C' and resid 1574 through 1580 removed outlier: 4.039A pdb=" N ALA C1578 " --> pdb=" O PRO C1574 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N MET C1579 " --> pdb=" O LEU C1575 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N PHE C1580 " --> pdb=" O SER C1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1574 through 1580' Processing helix chain 'C' and resid 1649 through 1657 removed outlier: 4.097A pdb=" N LEU C1653 " --> pdb=" O ASP C1649 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N SER C1654 " --> pdb=" O ILE C1650 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU C1655 " --> pdb=" O LEU C1651 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU C1657 " --> pdb=" O LEU C1653 " (cutoff:3.500A) Processing helix chain 'C' and resid 1658 through 1675 removed outlier: 3.509A pdb=" N CYS C1674 " --> pdb=" O TYR C1670 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA C1675 " --> pdb=" O ARG C1671 " (cutoff:3.500A) Processing helix chain 'C' and resid 1678 through 1689 removed outlier: 3.945A pdb=" N SER C1687 " --> pdb=" O HIS C1683 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N HIS C1688 " --> pdb=" O ALA C1684 " (cutoff:3.500A) Processing helix chain 'C' and resid 1690 through 1700 Processing helix chain 'C' and resid 1704 through 1719 Processing helix chain 'C' and resid 1721 through 1734 removed outlier: 3.778A pdb=" N SER C1726 " --> pdb=" O SER C1722 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N SER C1732 " --> pdb=" O ARG C1728 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLU C1733 " --> pdb=" O SER C1729 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N TYR C1734 " --> pdb=" O MET C1730 " (cutoff:3.500A) Processing helix chain 'C' and resid 1739 through 1746 removed outlier: 5.694A pdb=" N THR C1746 " --> pdb=" O THR C1742 " (cutoff:3.500A) Processing helix chain 'C' and resid 1803 through 1825 removed outlier: 3.702A pdb=" N ASP C1809 " --> pdb=" O GLU C1805 " (cutoff:3.500A) Processing helix chain 'C' and resid 1833 through 1852 Proline residue: C1840 - end of helix Processing helix chain 'C' and resid 1855 through 1867 Processing helix chain 'C' and resid 1925 through 1930 removed outlier: 4.623A pdb=" N MET C1929 " --> pdb=" O GLY C1925 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N LYS C1930 " --> pdb=" O LEU C1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1925 through 1930' Processing helix chain 'C' and resid 1932 through 1987 removed outlier: 3.766A pdb=" N TYR C1945 " --> pdb=" O ASN C1941 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N PHE C1946 " --> pdb=" O LEU C1942 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP C1967 " --> pdb=" O GLU C1963 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ARG C1982 " --> pdb=" O ALA C1978 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N PHE C1984 " --> pdb=" O LEU C1980 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N THR C1985 " --> pdb=" O MET C1981 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N MET C1986 " --> pdb=" O ARG C1982 " (cutoff:3.500A) Processing helix chain 'C' and resid 1991 through 2000 removed outlier: 4.655A pdb=" N GLU C1997 " --> pdb=" O ARG C1993 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N PHE C1998 " --> pdb=" O ARG C1994 " (cutoff:3.500A) Processing helix chain 'C' and resid 2001 through 2011 removed outlier: 3.620A pdb=" N GLN C2005 " --> pdb=" O PRO C2001 " (cutoff:3.500A) Processing helix chain 'C' and resid 2017 through 2022 removed outlier: 3.806A pdb=" N CYS C2021 " --> pdb=" O ASP C2017 " (cutoff:3.500A) Proline residue: C2022 - end of helix No H-bonds generated for 'chain 'C' and resid 2017 through 2022' Processing helix chain 'C' and resid 2024 through 2043 removed outlier: 3.545A pdb=" N LEU C2031 " --> pdb=" O ILE C2027 " (cutoff:3.500A) Processing helix chain 'C' and resid 2094 through 2109 removed outlier: 4.134A pdb=" N SER C2099 " --> pdb=" O GLN C2095 " (cutoff:3.500A) Processing helix chain 'C' and resid 2113 through 2130 removed outlier: 3.872A pdb=" N TYR C2128 " --> pdb=" O LEU C2124 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASP C2129 " --> pdb=" O HIS C2125 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N GLY C2130 " --> pdb=" O ARG C2126 " (cutoff:3.500A) Processing helix chain 'C' and resid 2131 through 2142 Proline residue: C2139 - end of helix removed outlier: 5.208A pdb=" N TYR C2142 " --> pdb=" O LEU C2138 " (cutoff:3.500A) Processing helix chain 'C' and resid 2145 through 2169 removed outlier: 4.015A pdb=" N VAL C2149 " --> pdb=" O SER C2145 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N GLU C2150 " --> pdb=" O PRO C2146 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N ASP C2151 " --> pdb=" O SER C2147 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER C2154 " --> pdb=" O GLU C2150 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU C2155 " --> pdb=" O ASP C2151 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU C2166 " --> pdb=" O ILE C2162 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N ILE C2167 " --> pdb=" O ARG C2163 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL C2168 " --> pdb=" O SER C2164 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N GLN C2169 " --> pdb=" O LEU C2165 " (cutoff:3.500A) Processing helix chain 'C' and resid 2171 through 2188 removed outlier: 4.039A pdb=" N ASN C2176 " --> pdb=" O PRO C2172 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LEU C2177 " --> pdb=" O GLN C2173 " (cutoff:3.500A) Processing helix chain 'C' and resid 2189 through 2194 Processing helix chain 'C' and resid 2195 through 2219 removed outlier: 5.600A pdb=" N MET C2203 " --> pdb=" O ARG C2199 " (cutoff:3.500A) removed outlier: 8.538A pdb=" N HIS C2204 " --> pdb=" O ALA C2200 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLU C2205 " --> pdb=" O LEU C2201 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR C2206 " --> pdb=" O GLY C2202 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY C2218 " --> pdb=" O VAL C2214 " (cutoff:3.500A) Processing helix chain 'C' and resid 2225 through 2244 removed outlier: 3.531A pdb=" N VAL C2229 " --> pdb=" O PHE C2225 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER C2243 " --> pdb=" O PHE C2239 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ARG C2244 " --> pdb=" O CYS C2240 " (cutoff:3.500A) Processing helix chain 'C' and resid 2245 through 2254 removed outlier: 4.092A pdb=" N ASP C2252 " --> pdb=" O ARG C2248 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N HIS C2253 " --> pdb=" O SER C2249 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LEU C2254 " --> pdb=" O MET C2250 " (cutoff:3.500A) Processing helix chain 'C' and resid 2255 through 2262 removed outlier: 3.915A pdb=" N ASN C2260 " --> pdb=" O TYR C2256 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLY C2262 " --> pdb=" O LEU C2258 " (cutoff:3.500A) Processing helix chain 'C' and resid 2263 through 2268 removed outlier: 4.525A pdb=" N MET C2267 " --> pdb=" O ILE C2263 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N GLN C2268 " --> pdb=" O GLY C2264 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 2263 through 2268' Processing helix chain 'C' and resid 2271 through 2281 Processing helix chain 'C' and resid 2283 through 2291 removed outlier: 4.683A pdb=" N ALA C2287 " --> pdb=" O ASN C2283 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LEU C2288 " --> pdb=" O ASN C2284 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ALA C2289 " --> pdb=" O GLU C2285 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N LEU C2290 " --> pdb=" O LEU C2286 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N GLN C2291 " --> pdb=" O ALA C2287 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 2283 through 2291' Processing helix chain 'C' and resid 2292 through 2308 removed outlier: 3.746A pdb=" N GLU C2296 " --> pdb=" O GLU C2292 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS C2297 " --> pdb=" O GLN C2293 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN C2308 " --> pdb=" O GLY C2304 " (cutoff:3.500A) Processing helix chain 'C' and resid 2310 through 2317 removed outlier: 3.788A pdb=" N LYS C2316 " --> pdb=" O MET C2312 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N GLY C2317 " --> pdb=" O LEU C2313 " (cutoff:3.500A) Processing helix chain 'C' and resid 2324 through 2340 Processing helix chain 'C' and resid 2346 through 2361 removed outlier: 3.677A pdb=" N VAL C2352 " --> pdb=" O GLU C2348 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS C2360 " --> pdb=" O LEU C2356 " (cutoff:3.500A) Proline residue: C2361 - end of helix Processing helix chain 'C' and resid 2375 through 2390 Proline residue: C2390 - end of helix Processing helix chain 'C' and resid 2417 through 2437 removed outlier: 3.569A pdb=" N MET C2423 " --> pdb=" O GLY C2419 " (cutoff:3.500A) Processing helix chain 'C' and resid 2439 through 2446 Processing helix chain 'C' and resid 2447 through 2462 removed outlier: 3.704A pdb=" N ARG C2454 " --> pdb=" O ALA C2450 " (cutoff:3.500A) Proline residue: C2462 - end of helix Processing helix chain 'C' and resid 2463 through 2472 Processing helix chain 'C' and resid 2495 through 2509 removed outlier: 3.824A pdb=" N LYS C2499 " --> pdb=" O VAL C2495 " (cutoff:3.500A) Processing helix chain 'C' and resid 2514 through 2525 removed outlier: 4.124A pdb=" N VAL C2524 " --> pdb=" O HIS C2520 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLY C2525 " --> pdb=" O VAL C2521 " (cutoff:3.500A) Processing helix chain 'C' and resid 2526 through 2538 removed outlier: 5.207A pdb=" N THR C2538 " --> pdb=" O ALA C2534 " (cutoff:3.500A) Processing helix chain 'C' and resid 2544 through 2566 removed outlier: 5.697A pdb=" N LEU C2559 " --> pdb=" O CYS C2555 " (cutoff:3.500A) Proline residue: C2560 - end of helix Processing helix chain 'C' and resid 2575 through 2593 removed outlier: 3.701A pdb=" N VAL C2579 " --> pdb=" O ARG C2575 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLY C2592 " --> pdb=" O ARG C2588 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ARG C2593 " --> pdb=" O LEU C2589 " (cutoff:3.500A) Processing helix chain 'C' and resid 2596 through 2614 removed outlier: 3.704A pdb=" N TYR C2613 " --> pdb=" O ALA C2609 " (cutoff:3.500A) Processing helix chain 'C' and resid 2615 through 2630 removed outlier: 3.692A pdb=" N LEU C2619 " --> pdb=" O ARG C2615 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLN C2620 " --> pdb=" O PRO C2616 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N HIS C2621 " --> pdb=" O SER C2617 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LEU C2622 " --> pdb=" O MET C2618 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N PHE C2628 " --> pdb=" O ARG C2624 " (cutoff:3.500A) Processing helix chain 'C' and resid 2636 through 2652 Proline residue: C2640 - end of helix Processing helix chain 'C' and resid 2668 through 2690 removed outlier: 6.575A pdb=" N LEU C2672 " --> pdb=" O SER C2668 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N HIS C2673 " --> pdb=" O GLU C2669 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N LYS C2690 " --> pdb=" O LEU C2686 " (cutoff:3.500A) Processing helix chain 'C' and resid 2693 through 2711 removed outlier: 4.051A pdb=" N MET C2698 " --> pdb=" O GLU C2694 " (cutoff:3.500A) Proline residue: C2701 - end of helix Proline residue: C2711 - end of helix Processing helix chain 'C' and resid 2741 through 2746 removed outlier: 5.673A pdb=" N VAL C2745 " --> pdb=" O GLU C2741 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N ILE C2746 " --> pdb=" O THR C2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 2741 through 2746' Processing helix chain 'C' and resid 2751 through 2774 removed outlier: 3.918A pdb=" N LYS C2757 " --> pdb=" O SER C2753 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N HIS C2763 " --> pdb=" O ALA C2759 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN C2774 " --> pdb=" O LYS C2770 " (cutoff:3.500A) Processing helix chain 'C' and resid 2798 through 2818 removed outlier: 4.472A pdb=" N LYS C2802 " --> pdb=" O SER C2798 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ILE C2804 " --> pdb=" O LYS C2800 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ARG C2806 " --> pdb=" O LYS C2802 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N TRP C2807 " --> pdb=" O GLU C2803 " (cutoff:3.500A) Proline residue: C2808 - end of helix Processing helix chain 'C' and resid 2868 through 2895 removed outlier: 3.821A pdb=" N GLU C2893 " --> pdb=" O LYS C2889 " (cutoff:3.500A) Processing helix chain 'C' and resid 2907 through 2912 removed outlier: 5.595A pdb=" N THR C2912 " --> pdb=" O TYR C2908 " (cutoff:3.500A) Processing helix chain 'C' and resid 2914 through 2932 removed outlier: 5.805A pdb=" N ARG C2918 " --> pdb=" O LYS C2914 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ASP C2919 " --> pdb=" O GLU C2915 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS C2922 " --> pdb=" O ARG C2918 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU C2926 " --> pdb=" O LYS C2922 " (cutoff:3.500A) Processing helix chain 'C' and resid 2949 through 2982 removed outlier: 6.414A pdb=" N PHE C2955 " --> pdb=" O ILE C2951 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N ALA C2956 " --> pdb=" O GLU C2952 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N PHE C2957 " --> pdb=" O LYS C2953 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ILE C2969 " --> pdb=" O ARG C2965 " (cutoff:3.500A) Processing helix chain 'C' and resid 2991 through 3014 removed outlier: 4.927A pdb=" N LEU C3003 " --> pdb=" O ALA C2999 " (cutoff:3.500A) Proline residue: C3004 - end of helix removed outlier: 3.776A pdb=" N THR C3011 " --> pdb=" O ASN C3007 " (cutoff:3.500A) Processing helix chain 'C' and resid 3032 through 3051 removed outlier: 3.512A pdb=" N ILE C3039 " --> pdb=" O GLU C3035 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR C3040 " --> pdb=" O LYS C3036 " (cutoff:3.500A) Processing helix chain 'C' and resid 3053 through 3058 removed outlier: 3.581A pdb=" N PHE C3057 " --> pdb=" O ARG C3053 " (cutoff:3.500A) Processing helix chain 'C' and resid 3059 through 3075 removed outlier: 4.722A pdb=" N ALA C3063 " --> pdb=" O THR C3059 " (cutoff:3.500A) Processing helix chain 'C' and resid 3076 through 3083 removed outlier: 3.644A pdb=" N VAL C3080 " --> pdb=" O ASP C3076 " (cutoff:3.500A) Processing helix chain 'C' and resid 3085 through 3112 removed outlier: 3.788A pdb=" N LYS C3089 " --> pdb=" O PRO C3085 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU C3108 " --> pdb=" O GLU C3104 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEU C3112 " --> pdb=" O GLU C3108 " (cutoff:3.500A) Processing helix chain 'C' and resid 3123 through 3151 removed outlier: 3.606A pdb=" N GLN C3127 " --> pdb=" O LYS C3123 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N LEU C3137 " --> pdb=" O THR C3133 " (cutoff:3.500A) Proline residue: C3138 - end of helix Processing helix chain 'C' and resid 3159 through 3179 removed outlier: 4.891A pdb=" N VAL C3163 " --> pdb=" O ASP C3159 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LEU C3175 " --> pdb=" O SER C3171 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N GLY C3176 " --> pdb=" O ILE C3172 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N THR C3177 " --> pdb=" O TYR C3173 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N THR C3178 " --> pdb=" O SER C3174 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N LYS C3179 " --> pdb=" O LEU C3175 " (cutoff:3.500A) Processing helix chain 'C' and resid 3180 through 3201 Proline residue: C3188 - end of helix Processing helix chain 'C' and resid 3207 through 3212 removed outlier: 3.559A pdb=" N ASN C3211 " --> pdb=" O GLU C3207 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLU C3212 " --> pdb=" O PRO C3208 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 3207 through 3212' Processing helix chain 'C' and resid 3217 through 3222 Processing helix chain 'C' and resid 3223 through 3231 removed outlier: 4.488A pdb=" N ARG C3227 " --> pdb=" O SER C3223 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N ALA C3228 " --> pdb=" O PRO C3224 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ILE C3229 " --> pdb=" O ARG C3225 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N LEU C3230 " --> pdb=" O GLU C3226 " (cutoff:3.500A) removed outlier: 6.007A pdb=" N GLY C3231 " --> pdb=" O ARG C3227 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 3223 through 3231' Processing helix chain 'C' and resid 3235 through 3241 removed outlier: 4.746A pdb=" N CYS C3240 " --> pdb=" O VAL C3236 " (cutoff:3.500A) Proline residue: C3241 - end of helix Processing helix chain 'C' and resid 3245 through 3260 removed outlier: 3.670A pdb=" N MET C3250 " --> pdb=" O LEU C3246 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA C3251 " --> pdb=" O ASP C3247 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY C3260 " --> pdb=" O LEU C3256 " (cutoff:3.500A) Processing helix chain 'C' and resid 3262 through 3267 Proline residue: C3267 - end of helix Processing helix chain 'C' and resid 3268 through 3288 removed outlier: 4.069A pdb=" N LEU C3274 " --> pdb=" O ILE C3270 " (cutoff:3.500A) Proline residue: C3275 - end of helix removed outlier: 3.686A pdb=" N LEU C3281 " --> pdb=" O LEU C3277 " (cutoff:3.500A) Proline residue: C3282 - end of helix removed outlier: 4.219A pdb=" N GLU C3286 " --> pdb=" O PRO C3282 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ARG C3287 " --> pdb=" O ARG C3283 " (cutoff:3.500A) Processing helix chain 'C' and resid 3308 through 3327 removed outlier: 3.994A pdb=" N LEU C3312 " --> pdb=" O THR C3308 " (cutoff:3.500A) Processing helix chain 'C' and resid 3332 through 3346 removed outlier: 5.000A pdb=" N LYS C3336 " --> pdb=" O ALA C3332 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ARG C3337 " --> pdb=" O THR C3333 " (cutoff:3.500A) Proline residue: C3344 - end of helix Processing helix chain 'C' and resid 3350 through 3383 removed outlier: 4.565A pdb=" N LEU C3354 " --> pdb=" O ARG C3350 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N HIS C3355 " --> pdb=" O PRO C3351 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE C3359 " --> pdb=" O HIS C3355 " (cutoff:3.500A) Proline residue: C3360 - end of helix removed outlier: 3.541A pdb=" N GLU C3382 " --> pdb=" O GLN C3378 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ALA C3383 " --> pdb=" O LEU C3379 " (cutoff:3.500A) Processing helix chain 'C' and resid 3389 through 3413 removed outlier: 6.759A pdb=" N LEU C3393 " --> pdb=" O GLU C3389 " (cutoff:3.500A) Proline residue: C3410 - end of helix Processing helix chain 'C' and resid 3419 through 3427 Proline residue: C3427 - end of helix Processing helix chain 'C' and resid 3428 through 3449 removed outlier: 4.776A pdb=" N HIS C3449 " --> pdb=" O TRP C3445 " (cutoff:3.500A) Processing helix chain 'C' and resid 3450 through 3463 Processing helix chain 'C' and resid 3465 through 3478 removed outlier: 6.714A pdb=" N PHE C3469 " --> pdb=" O ASN C3465 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N LEU C3470 " --> pdb=" O ASN C3466 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ASP C3473 " --> pdb=" O PHE C3469 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N SER C3474 " --> pdb=" O LEU C3470 " (cutoff:3.500A) Processing helix chain 'C' and resid 3508 through 3526 removed outlier: 3.565A pdb=" N MET C3517 " --> pdb=" O THR C3513 " (cutoff:3.500A) Proline residue: C3519 - end of helix removed outlier: 3.614A pdb=" N CYS C3525 " --> pdb=" O GLY C3521 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N ALA C3526 " --> pdb=" O LEU C3522 " (cutoff:3.500A) Processing helix chain 'C' and resid 3529 through 3543 Processing helix chain 'C' and resid 3545 through 3557 Processing helix chain 'C' and resid 3562 through 3567 removed outlier: 3.646A pdb=" N SER C3566 " --> pdb=" O LYS C3562 " (cutoff:3.500A) Proline residue: C3567 - end of helix No H-bonds generated for 'chain 'C' and resid 3562 through 3567' Processing helix chain 'C' and resid 3568 through 3579 removed outlier: 3.914A pdb=" N LEU C3579 " --> pdb=" O LEU C3575 " (cutoff:3.500A) Processing helix chain 'C' and resid 3588 through 3612 removed outlier: 3.734A pdb=" N HIS C3605 " --> pdb=" O ALA C3601 " (cutoff:3.500A) Proline residue: C3612 - end of helix Processing helix chain 'C' and resid 3628 through 3638 removed outlier: 3.582A pdb=" N VAL C3632 " --> pdb=" O ARG C3628 " (cutoff:3.500A) Processing helix chain 'C' and resid 3645 through 3665 removed outlier: 3.755A pdb=" N ALA C3659 " --> pdb=" O GLU C3655 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU C3663 " --> pdb=" O ALA C3659 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N THR C3664 " --> pdb=" O ALA C3660 " (cutoff:3.500A) Processing helix chain 'C' and resid 3669 through 3680 removed outlier: 3.659A pdb=" N ASP C3676 " --> pdb=" O ARG C3672 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ALA C3680 " --> pdb=" O ASP C3676 " (cutoff:3.500A) Processing helix chain 'C' and resid 3682 through 3687 removed outlier: 3.971A pdb=" N GLU C3686 " --> pdb=" O GLU C3682 " (cutoff:3.500A) Processing helix chain 'C' and resid 3696 through 3711 Processing helix chain 'C' and resid 3719 through 3735 removed outlier: 4.355A pdb=" N CYS C3733 " --> pdb=" O MET C3729 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N HIS C3734 " --> pdb=" O ALA C3730 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N LEU C3735 " --> pdb=" O LYS C3731 " (cutoff:3.500A) Processing helix chain 'C' and resid 3752 through 3772 removed outlier: 3.860A pdb=" N GLU C3757 " --> pdb=" O PHE C3753 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N MET C3758 " --> pdb=" O GLU C3754 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLU C3759 " --> pdb=" O GLU C3755 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS C3760 " --> pdb=" O LYS C3756 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU C3770 " --> pdb=" O GLN C3766 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THR C3772 " --> pdb=" O SER C3768 " (cutoff:3.500A) Processing helix chain 'C' and resid 3774 through 3787 removed outlier: 3.876A pdb=" N MET C3778 " --> pdb=" O GLY C3774 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N VAL C3779 " --> pdb=" O ALA C3775 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LEU C3780 " --> pdb=" O ALA C3776 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LYS C3787 " --> pdb=" O ILE C3783 " (cutoff:3.500A) Processing helix chain 'C' and resid 3791 through 3806 Processing helix chain 'C' and resid 3809 through 3824 Processing helix chain 'C' and resid 3826 through 3840 removed outlier: 5.853A pdb=" N SER C3840 " --> pdb=" O MET C3836 " (cutoff:3.500A) Processing helix chain 'C' and resid 3843 through 3857 removed outlier: 3.556A pdb=" N ALA C3853 " --> pdb=" O ARG C3849 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLU C3854 " --> pdb=" O GLN C3850 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLY C3855 " --> pdb=" O ASN C3851 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU C3856 " --> pdb=" O LYS C3852 " (cutoff:3.500A) Processing helix chain 'C' and resid 3877 through 3893 removed outlier: 3.646A pdb=" N CYS C3892 " --> pdb=" O LEU C3888 " (cutoff:3.500A) Processing helix chain 'C' and resid 3896 through 3905 Processing helix chain 'C' and resid 3914 through 3938 removed outlier: 3.616A pdb=" N GLU C3928 " --> pdb=" O LEU C3924 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N SER C3929 " --> pdb=" O ARG C3925 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TYR C3937 " --> pdb=" O PHE C3933 " (cutoff:3.500A) Processing helix chain 'C' and resid 3944 through 3970 removed outlier: 3.522A pdb=" N VAL C3957 " --> pdb=" O LYS C3953 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE C3969 " --> pdb=" O LEU C3965 " (cutoff:3.500A) Processing helix chain 'C' and resid 3973 through 3983 Processing helix chain 'C' and resid 3984 through 4007 removed outlier: 3.738A pdb=" N ALA C3988 " --> pdb=" O ARG C3984 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N HIS C3998 " --> pdb=" O HIS C3994 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N MET C4000 " --> pdb=" O PHE C3996 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N MET C4001 " --> pdb=" O ALA C3997 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLN C4005 " --> pdb=" O MET C4001 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ASP C4006 " --> pdb=" O LYS C4002 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N SER C4007 " --> pdb=" O LEU C4003 " (cutoff:3.500A) Processing helix chain 'C' and resid 4009 through 4032 removed outlier: 3.625A pdb=" N LEU C4031 " --> pdb=" O LEU C4027 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU C4032 " --> pdb=" O LEU C4028 " (cutoff:3.500A) Processing helix chain 'C' and resid 4038 through 4052 Processing helix chain 'C' and resid 4053 through 4072 removed outlier: 3.648A pdb=" N LEU C4068 " --> pdb=" O MET C4064 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP C4070 " --> pdb=" O LEU C4066 " (cutoff:3.500A) Processing helix chain 'C' and resid 4074 through 4082 removed outlier: 4.865A pdb=" N THR C4082 " --> pdb=" O GLN C4078 " (cutoff:3.500A) Processing helix chain 'C' and resid 4089 through 4101 removed outlier: 3.710A pdb=" N MET C4097 " --> pdb=" O PHE C4093 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ASP C4098 " --> pdb=" O GLN C4094 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N SER C4099 " --> pdb=" O LYS C4095 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLN C4100 " --> pdb=" O ALA C4096 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LYS C4101 " --> pdb=" O MET C4097 " (cutoff:3.500A) Processing helix chain 'C' and resid 4104 through 4116 removed outlier: 3.727A pdb=" N ILE C4108 " --> pdb=" O THR C4104 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLN C4109 " --> pdb=" O GLY C4105 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N GLU C4116 " --> pdb=" O LEU C4112 " (cutoff:3.500A) Processing helix chain 'C' and resid 4124 through 4155 removed outlier: 3.732A pdb=" N ALA C4129 " --> pdb=" O PHE C4125 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ASN C4130 " --> pdb=" O GLU C4126 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHE C4132 " --> pdb=" O PHE C4128 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N GLU C4134 " --> pdb=" O ASN C4130 " (cutoff:3.500A) Proline residue: C4135 - end of helix removed outlier: 4.527A pdb=" N ASP C4138 " --> pdb=" O GLU C4134 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ILE C4139 " --> pdb=" O PRO C4135 " (cutoff:3.500A) Proline residue: C4155 - end of helix Processing helix chain 'C' and resid 4157 through 4168 Processing helix chain 'C' and resid 4169 through 4175 removed outlier: 4.298A pdb=" N TYR C4173 " --> pdb=" O SER C4169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N PHE C4174 " --> pdb=" O ILE C4170 " (cutoff:3.500A) Processing helix chain 'C' and resid 4198 through 4207 Processing helix chain 'C' and resid 4208 through 4223 Processing helix chain 'C' and resid 4226 through 4252 removed outlier: 3.576A pdb=" N LYS C4230 " --> pdb=" O GLY C4226 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N MET C4231 " --> pdb=" O GLU C4227 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N GLU C4232 " --> pdb=" O ALA C4228 " (cutoff:3.500A) Processing helix chain 'C' and resid 4540 through 4559 removed outlier: 3.539A pdb=" N GLU C4545 " --> pdb=" O TRP C4541 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL C4546 " --> pdb=" O GLY C4542 " (cutoff:3.500A) Processing helix chain 'C' and resid 4560 through 4580 removed outlier: 4.482A pdb=" N PHE C4579 " --> pdb=" O PHE C4575 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N TYR C4580 " --> pdb=" O ILE C4576 " (cutoff:3.500A) Processing helix chain 'C' and resid 4637 through 4683 Proline residue: C4641 - end of helix removed outlier: 4.147A pdb=" N VAL C4666 " --> pdb=" O ASN C4662 " (cutoff:3.500A) Proline residue: C4667 - end of helix Processing helix chain 'C' and resid 4696 through 4709 removed outlier: 3.713A pdb=" N GLN C4700 " --> pdb=" O ASP C4696 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LEU C4704 " --> pdb=" O GLN C4700 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N VAL C4705 " --> pdb=" O TRP C4701 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU C4706 " --> pdb=" O ASP C4702 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ASN C4707 " --> pdb=" O ARG C4703 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N THR C4708 " --> pdb=" O LEU C4704 " (cutoff:3.500A) Proline residue: C4709 - end of helix Processing helix chain 'C' and resid 4719 through 4733 removed outlier: 5.059A pdb=" N ASP C4730 " --> pdb=" O ASP C4726 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ILE C4731 " --> pdb=" O LYS C4727 " (cutoff:3.500A) Processing helix chain 'C' and resid 4734 through 4742 Processing helix chain 'C' and resid 4772 through 4786 removed outlier: 3.566A pdb=" N ASP C4786 " --> pdb=" O VAL C4782 " (cutoff:3.500A) Processing helix chain 'C' and resid 4787 through 4805 removed outlier: 3.893A pdb=" N HIS C4803 " --> pdb=" O SER C4799 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N TYR C4804 " --> pdb=" O LEU C4800 " (cutoff:3.500A) Processing helix chain 'C' and resid 4806 through 4820 removed outlier: 4.721A pdb=" N ALA C4810 " --> pdb=" O ASN C4806 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N ALA C4811 " --> pdb=" O PHE C4807 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N HIS C4812 " --> pdb=" O PHE C4808 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N LEU C4813 " --> pdb=" O PHE C4809 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU C4814 " --> pdb=" O ALA C4810 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N ASP C4815 " --> pdb=" O ALA C4811 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ILE C4816 " --> pdb=" O HIS C4812 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N ALA C4817 " --> pdb=" O LEU C4813 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N MET C4818 " --> pdb=" O LEU C4814 " (cutoff:3.500A) Processing helix chain 'C' and resid 4821 through 4832 removed outlier: 3.714A pdb=" N SER C4829 " --> pdb=" O THR C4825 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N VAL C4830 " --> pdb=" O ILE C4826 " (cutoff:3.500A) Processing helix chain 'C' and resid 4833 through 4858 Processing helix chain 'C' and resid 4859 through 4864 removed outlier: 4.196A pdb=" N TYR C4863 " --> pdb=" O PHE C4859 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ASN C4864 " --> pdb=" O ARG C4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 4859 through 4864' Processing helix chain 'C' and resid 4878 through 4893 removed outlier: 3.870A pdb=" N VAL C4891 " --> pdb=" O MET C4887 " (cutoff:3.500A) Processing helix chain 'C' and resid 4896 through 4901 removed outlier: 4.598A pdb=" N GLU C4900 " --> pdb=" O GLY C4896 " (cutoff:3.500A) Processing helix chain 'C' and resid 4909 through 4924 removed outlier: 3.581A pdb=" N VAL C4915 " --> pdb=" O LEU C4911 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE C4918 " --> pdb=" O VAL C4914 " (cutoff:3.500A) Processing helix chain 'C' and resid 4928 through 4957 removed outlier: 4.724A pdb=" N ILE C4932 " --> pdb=" O LEU C4928 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N GLN C4933 " --> pdb=" O LEU C4929 " (cutoff:3.500A) Processing helix chain 'C' and resid 4964 through 4970 removed outlier: 4.067A pdb=" N PHE C4968 " --> pdb=" O GLY C4964 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N THR C4970 " --> pdb=" O ASP C4966 " (cutoff:3.500A) Processing helix chain 'C' and resid 4973 through 4981 Processing helix chain 'C' and resid 4984 through 4998 Processing helix chain 'C' and resid 5004 through 5017 Processing helix chain 'C' and resid 5027 through 5033 Processing helix chain 'C' and resid 3152 through 3157 removed outlier: 4.168A pdb=" N ILE C3157 " --> pdb=" O PHE C3152 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 3152 through 3157' Processing helix chain 'D' and resid 61 through 66 removed outlier: 4.925A pdb=" N CYS D 65 " --> pdb=" O ASP D 61 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N CYS D 66 " --> pdb=" O LEU D 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 61 through 66' Processing helix chain 'D' and resid 74 through 84 Processing helix chain 'D' and resid 250 through 256 removed outlier: 3.929A pdb=" N THR D 254 " --> pdb=" O GLY D 250 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ALA D 256 " --> pdb=" O VAL D 252 " (cutoff:3.500A) Processing helix chain 'D' and resid 308 through 313 removed outlier: 6.509A pdb=" N THR D 312 " --> pdb=" O HIS D 308 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER D 313 " --> pdb=" O THR D 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 308 through 313' Processing helix chain 'D' and resid 364 through 370 removed outlier: 4.290A pdb=" N LEU D 369 " --> pdb=" O LYS D 365 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY D 370 " --> pdb=" O ALA D 366 " (cutoff:3.500A) Processing helix chain 'D' and resid 394 through 423 removed outlier: 3.530A pdb=" N HIS D 405 " --> pdb=" O ALA D 401 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N GLY D 409 " --> pdb=" O HIS D 405 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU D 410 " --> pdb=" O SER D 406 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR D 411 " --> pdb=" O THR D 407 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE D 421 " --> pdb=" O GLY D 417 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLY D 423 " --> pdb=" O ASP D 419 " (cutoff:3.500A) Processing helix chain 'D' and resid 437 through 453 Processing helix chain 'D' and resid 460 through 482 Processing helix chain 'D' and resid 483 through 496 removed outlier: 3.850A pdb=" N VAL D 496 " --> pdb=" O ASP D 492 " (cutoff:3.500A) Processing helix chain 'D' and resid 499 through 507 removed outlier: 3.945A pdb=" N TYR D 506 " --> pdb=" O HIS D 502 " (cutoff:3.500A) Processing helix chain 'D' and resid 512 through 531 removed outlier: 4.672A pdb=" N LYS D 516 " --> pdb=" O ALA D 512 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N GLU D 517 " --> pdb=" O GLU D 513 " (cutoff:3.500A) Processing helix chain 'D' and resid 533 through 544 removed outlier: 3.814A pdb=" N PHE D 540 " --> pdb=" O ASN D 536 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER D 541 " --> pdb=" O CYS D 537 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N THR D 542 " --> pdb=" O ALA D 538 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ASN D 543 " --> pdb=" O LEU D 539 " (cutoff:3.500A) Processing helix chain 'D' and resid 545 through 552 removed outlier: 4.023A pdb=" N LYS D 550 " --> pdb=" O TRP D 546 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU D 551 " --> pdb=" O VAL D 547 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ASP D 552 " --> pdb=" O VAL D 548 " (cutoff:3.500A) Processing helix chain 'D' and resid 556 through 571 removed outlier: 4.288A pdb=" N ILE D 560 " --> pdb=" O ALA D 556 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU D 570 " --> pdb=" O CYS D 566 " (cutoff:3.500A) Processing helix chain 'D' and resid 572 through 578 removed outlier: 3.638A pdb=" N ILE D 577 " --> pdb=" O GLU D 573 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE D 578 " --> pdb=" O VAL D 574 " (cutoff:3.500A) Processing helix chain 'D' and resid 579 through 593 removed outlier: 3.565A pdb=" N ILE D 583 " --> pdb=" O GLN D 579 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS D 584 " --> pdb=" O GLU D 580 " (cutoff:3.500A) Processing helix chain 'D' and resid 596 through 609 removed outlier: 3.853A pdb=" N LEU D 600 " --> pdb=" O ASN D 596 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL D 608 " --> pdb=" O CYS D 604 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N CYS D 609 " --> pdb=" O SER D 605 " (cutoff:3.500A) Processing helix chain 'D' and resid 614 through 625 Processing helix chain 'D' and resid 810 through 815 removed outlier: 4.464A pdb=" N ALA D 814 " --> pdb=" O PRO D 810 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N VAL D 815 " --> pdb=" O CYS D 811 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 810 through 815' Processing helix chain 'D' and resid 847 through 852 removed outlier: 3.989A pdb=" N PHE D 851 " --> pdb=" O SER D 847 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N VAL D 852 " --> pdb=" O HIS D 848 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 847 through 852' Processing helix chain 'D' and resid 864 through 885 removed outlier: 4.392A pdb=" N ILE D 870 " --> pdb=" O HIS D 866 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N GLU D 872 " --> pdb=" O GLU D 868 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N LYS D 873 " --> pdb=" O ARG D 869 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ILE D 878 " --> pdb=" O LEU D 874 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N GLU D 880 " --> pdb=" O GLU D 876 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LEU D 881 " --> pdb=" O ASN D 877 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N TRP D 882 " --> pdb=" O ILE D 878 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N ALA D 883 " --> pdb=" O HIS D 879 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N THR D 885 " --> pdb=" O LEU D 881 " (cutoff:3.500A) Processing helix chain 'D' and resid 909 through 914 removed outlier: 3.646A pdb=" N LEU D 913 " --> pdb=" O ASN D 909 " (cutoff:3.500A) Proline residue: D 914 - end of helix No H-bonds generated for 'chain 'D' and resid 909 through 914' Processing helix chain 'D' and resid 915 through 936 Processing helix chain 'D' and resid 945 through 950 removed outlier: 3.831A pdb=" N ASN D 949 " --> pdb=" O LYS D 945 " (cutoff:3.500A) Processing helix chain 'D' and resid 978 through 1004 Processing helix chain 'D' and resid 1028 through 1050 removed outlier: 4.490A pdb=" N GLY D1050 " --> pdb=" O LEU D1046 " (cutoff:3.500A) Processing helix chain 'D' and resid 1207 through 1212 removed outlier: 5.065A pdb=" N ARG D1212 " --> pdb=" O VAL D1208 " (cutoff:3.500A) Processing helix chain 'D' and resid 1217 through 1222 removed outlier: 6.534A pdb=" N GLU D1221 " --> pdb=" O CYS D1217 " (cutoff:3.500A) Processing helix chain 'D' and resid 1423 through 1430 removed outlier: 3.521A pdb=" N LEU D1428 " --> pdb=" O PRO D1424 " (cutoff:3.500A) Processing helix chain 'D' and resid 1444 through 1449 removed outlier: 3.710A pdb=" N VAL D1448 " --> pdb=" O GLU D1444 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N TRP D1449 " --> pdb=" O PRO D1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1444 through 1449' Processing helix chain 'D' and resid 1496 through 1501 removed outlier: 4.572A pdb=" N PHE D1500 " --> pdb=" O TRP D1496 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N VAL D1501 " --> pdb=" O GLY D1497 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1496 through 1501' Processing helix chain 'D' and resid 1574 through 1580 removed outlier: 4.039A pdb=" N ALA D1578 " --> pdb=" O PRO D1574 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N MET D1579 " --> pdb=" O LEU D1575 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N PHE D1580 " --> pdb=" O SER D1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1574 through 1580' Processing helix chain 'D' and resid 1649 through 1657 removed outlier: 4.096A pdb=" N LEU D1653 " --> pdb=" O ASP D1649 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N SER D1654 " --> pdb=" O ILE D1650 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU D1655 " --> pdb=" O LEU D1651 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU D1657 " --> pdb=" O LEU D1653 " (cutoff:3.500A) Processing helix chain 'D' and resid 1658 through 1675 removed outlier: 3.509A pdb=" N CYS D1674 " --> pdb=" O TYR D1670 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA D1675 " --> pdb=" O ARG D1671 " (cutoff:3.500A) Processing helix chain 'D' and resid 1678 through 1689 removed outlier: 3.945A pdb=" N SER D1687 " --> pdb=" O HIS D1683 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N HIS D1688 " --> pdb=" O ALA D1684 " (cutoff:3.500A) Processing helix chain 'D' and resid 1690 through 1700 Processing helix chain 'D' and resid 1704 through 1719 Processing helix chain 'D' and resid 1721 through 1734 removed outlier: 3.778A pdb=" N SER D1726 " --> pdb=" O SER D1722 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N SER D1732 " --> pdb=" O ARG D1728 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLU D1733 " --> pdb=" O SER D1729 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N TYR D1734 " --> pdb=" O MET D1730 " (cutoff:3.500A) Processing helix chain 'D' and resid 1739 through 1746 removed outlier: 5.694A pdb=" N THR D1746 " --> pdb=" O THR D1742 " (cutoff:3.500A) Processing helix chain 'D' and resid 1803 through 1825 removed outlier: 3.702A pdb=" N ASP D1809 " --> pdb=" O GLU D1805 " (cutoff:3.500A) Processing helix chain 'D' and resid 1833 through 1852 Proline residue: D1840 - end of helix Processing helix chain 'D' and resid 1855 through 1867 Processing helix chain 'D' and resid 1925 through 1930 removed outlier: 4.624A pdb=" N MET D1929 " --> pdb=" O GLY D1925 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N LYS D1930 " --> pdb=" O LEU D1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1925 through 1930' Processing helix chain 'D' and resid 1932 through 1987 removed outlier: 3.766A pdb=" N TYR D1945 " --> pdb=" O ASN D1941 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N PHE D1946 " --> pdb=" O LEU D1942 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP D1967 " --> pdb=" O GLU D1963 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ARG D1982 " --> pdb=" O ALA D1978 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N PHE D1984 " --> pdb=" O LEU D1980 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N THR D1985 " --> pdb=" O MET D1981 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N MET D1986 " --> pdb=" O ARG D1982 " (cutoff:3.500A) Processing helix chain 'D' and resid 1991 through 2000 removed outlier: 4.655A pdb=" N GLU D1997 " --> pdb=" O ARG D1993 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N PHE D1998 " --> pdb=" O ARG D1994 " (cutoff:3.500A) Processing helix chain 'D' and resid 2001 through 2011 removed outlier: 3.621A pdb=" N GLN D2005 " --> pdb=" O PRO D2001 " (cutoff:3.500A) Processing helix chain 'D' and resid 2017 through 2022 removed outlier: 3.806A pdb=" N CYS D2021 " --> pdb=" O ASP D2017 " (cutoff:3.500A) Proline residue: D2022 - end of helix No H-bonds generated for 'chain 'D' and resid 2017 through 2022' Processing helix chain 'D' and resid 2024 through 2043 removed outlier: 3.545A pdb=" N LEU D2031 " --> pdb=" O ILE D2027 " (cutoff:3.500A) Processing helix chain 'D' and resid 2094 through 2109 removed outlier: 4.134A pdb=" N SER D2099 " --> pdb=" O GLN D2095 " (cutoff:3.500A) Processing helix chain 'D' and resid 2113 through 2130 removed outlier: 3.872A pdb=" N TYR D2128 " --> pdb=" O LEU D2124 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASP D2129 " --> pdb=" O HIS D2125 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N GLY D2130 " --> pdb=" O ARG D2126 " (cutoff:3.500A) Processing helix chain 'D' and resid 2131 through 2142 Proline residue: D2139 - end of helix removed outlier: 5.208A pdb=" N TYR D2142 " --> pdb=" O LEU D2138 " (cutoff:3.500A) Processing helix chain 'D' and resid 2145 through 2169 removed outlier: 4.015A pdb=" N VAL D2149 " --> pdb=" O SER D2145 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N GLU D2150 " --> pdb=" O PRO D2146 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N ASP D2151 " --> pdb=" O SER D2147 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER D2154 " --> pdb=" O GLU D2150 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU D2155 " --> pdb=" O ASP D2151 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU D2166 " --> pdb=" O ILE D2162 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ILE D2167 " --> pdb=" O ARG D2163 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL D2168 " --> pdb=" O SER D2164 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N GLN D2169 " --> pdb=" O LEU D2165 " (cutoff:3.500A) Processing helix chain 'D' and resid 2171 through 2188 removed outlier: 4.039A pdb=" N ASN D2176 " --> pdb=" O PRO D2172 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LEU D2177 " --> pdb=" O GLN D2173 " (cutoff:3.500A) Processing helix chain 'D' and resid 2189 through 2194 Processing helix chain 'D' and resid 2195 through 2219 removed outlier: 5.600A pdb=" N MET D2203 " --> pdb=" O ARG D2199 " (cutoff:3.500A) removed outlier: 8.538A pdb=" N HIS D2204 " --> pdb=" O ALA D2200 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLU D2205 " --> pdb=" O LEU D2201 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR D2206 " --> pdb=" O GLY D2202 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY D2218 " --> pdb=" O VAL D2214 " (cutoff:3.500A) Processing helix chain 'D' and resid 2225 through 2244 removed outlier: 3.531A pdb=" N VAL D2229 " --> pdb=" O PHE D2225 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER D2243 " --> pdb=" O PHE D2239 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ARG D2244 " --> pdb=" O CYS D2240 " (cutoff:3.500A) Processing helix chain 'D' and resid 2245 through 2254 removed outlier: 4.092A pdb=" N ASP D2252 " --> pdb=" O ARG D2248 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N HIS D2253 " --> pdb=" O SER D2249 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LEU D2254 " --> pdb=" O MET D2250 " (cutoff:3.500A) Processing helix chain 'D' and resid 2255 through 2262 removed outlier: 3.915A pdb=" N ASN D2260 " --> pdb=" O TYR D2256 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLY D2262 " --> pdb=" O LEU D2258 " (cutoff:3.500A) Processing helix chain 'D' and resid 2263 through 2268 removed outlier: 4.525A pdb=" N MET D2267 " --> pdb=" O ILE D2263 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N GLN D2268 " --> pdb=" O GLY D2264 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 2263 through 2268' Processing helix chain 'D' and resid 2271 through 2281 Processing helix chain 'D' and resid 2283 through 2291 removed outlier: 4.683A pdb=" N ALA D2287 " --> pdb=" O ASN D2283 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LEU D2288 " --> pdb=" O ASN D2284 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ALA D2289 " --> pdb=" O GLU D2285 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N LEU D2290 " --> pdb=" O LEU D2286 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N GLN D2291 " --> pdb=" O ALA D2287 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 2283 through 2291' Processing helix chain 'D' and resid 2292 through 2308 removed outlier: 3.746A pdb=" N GLU D2296 " --> pdb=" O GLU D2292 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS D2297 " --> pdb=" O GLN D2293 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN D2308 " --> pdb=" O GLY D2304 " (cutoff:3.500A) Processing helix chain 'D' and resid 2310 through 2317 removed outlier: 3.788A pdb=" N LYS D2316 " --> pdb=" O MET D2312 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N GLY D2317 " --> pdb=" O LEU D2313 " (cutoff:3.500A) Processing helix chain 'D' and resid 2324 through 2340 Processing helix chain 'D' and resid 2346 through 2361 removed outlier: 3.677A pdb=" N VAL D2352 " --> pdb=" O GLU D2348 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS D2360 " --> pdb=" O LEU D2356 " (cutoff:3.500A) Proline residue: D2361 - end of helix Processing helix chain 'D' and resid 2375 through 2390 Proline residue: D2390 - end of helix Processing helix chain 'D' and resid 2417 through 2437 removed outlier: 3.568A pdb=" N MET D2423 " --> pdb=" O GLY D2419 " (cutoff:3.500A) Processing helix chain 'D' and resid 2439 through 2446 Processing helix chain 'D' and resid 2447 through 2462 removed outlier: 3.705A pdb=" N ARG D2454 " --> pdb=" O ALA D2450 " (cutoff:3.500A) Proline residue: D2462 - end of helix Processing helix chain 'D' and resid 2463 through 2472 Processing helix chain 'D' and resid 2495 through 2509 removed outlier: 3.825A pdb=" N LYS D2499 " --> pdb=" O VAL D2495 " (cutoff:3.500A) Processing helix chain 'D' and resid 2514 through 2525 removed outlier: 4.124A pdb=" N VAL D2524 " --> pdb=" O HIS D2520 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLY D2525 " --> pdb=" O VAL D2521 " (cutoff:3.500A) Processing helix chain 'D' and resid 2526 through 2538 removed outlier: 5.207A pdb=" N THR D2538 " --> pdb=" O ALA D2534 " (cutoff:3.500A) Processing helix chain 'D' and resid 2544 through 2566 removed outlier: 5.697A pdb=" N LEU D2559 " --> pdb=" O CYS D2555 " (cutoff:3.500A) Proline residue: D2560 - end of helix Processing helix chain 'D' and resid 2575 through 2593 removed outlier: 3.701A pdb=" N VAL D2579 " --> pdb=" O ARG D2575 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLY D2592 " --> pdb=" O ARG D2588 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ARG D2593 " --> pdb=" O LEU D2589 " (cutoff:3.500A) Processing helix chain 'D' and resid 2596 through 2614 removed outlier: 3.704A pdb=" N TYR D2613 " --> pdb=" O ALA D2609 " (cutoff:3.500A) Processing helix chain 'D' and resid 2615 through 2630 removed outlier: 3.692A pdb=" N LEU D2619 " --> pdb=" O ARG D2615 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLN D2620 " --> pdb=" O PRO D2616 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N HIS D2621 " --> pdb=" O SER D2617 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LEU D2622 " --> pdb=" O MET D2618 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N PHE D2628 " --> pdb=" O ARG D2624 " (cutoff:3.500A) Processing helix chain 'D' and resid 2636 through 2652 Proline residue: D2640 - end of helix Processing helix chain 'D' and resid 2668 through 2690 removed outlier: 6.575A pdb=" N LEU D2672 " --> pdb=" O SER D2668 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N HIS D2673 " --> pdb=" O GLU D2669 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N LYS D2690 " --> pdb=" O LEU D2686 " (cutoff:3.500A) Processing helix chain 'D' and resid 2693 through 2711 removed outlier: 4.051A pdb=" N MET D2698 " --> pdb=" O GLU D2694 " (cutoff:3.500A) Proline residue: D2701 - end of helix Proline residue: D2711 - end of helix Processing helix chain 'D' and resid 2741 through 2746 removed outlier: 5.673A pdb=" N VAL D2745 " --> pdb=" O GLU D2741 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N ILE D2746 " --> pdb=" O THR D2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 2741 through 2746' Processing helix chain 'D' and resid 2751 through 2774 removed outlier: 3.918A pdb=" N LYS D2757 " --> pdb=" O SER D2753 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N HIS D2763 " --> pdb=" O ALA D2759 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN D2774 " --> pdb=" O LYS D2770 " (cutoff:3.500A) Processing helix chain 'D' and resid 2798 through 2818 removed outlier: 4.472A pdb=" N LYS D2802 " --> pdb=" O SER D2798 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ILE D2804 " --> pdb=" O LYS D2800 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ARG D2806 " --> pdb=" O LYS D2802 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N TRP D2807 " --> pdb=" O GLU D2803 " (cutoff:3.500A) Proline residue: D2808 - end of helix Processing helix chain 'D' and resid 2868 through 2895 removed outlier: 3.821A pdb=" N GLU D2893 " --> pdb=" O LYS D2889 " (cutoff:3.500A) Processing helix chain 'D' and resid 2907 through 2912 removed outlier: 5.595A pdb=" N THR D2912 " --> pdb=" O TYR D2908 " (cutoff:3.500A) Processing helix chain 'D' and resid 2914 through 2932 removed outlier: 5.805A pdb=" N ARG D2918 " --> pdb=" O LYS D2914 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ASP D2919 " --> pdb=" O GLU D2915 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS D2922 " --> pdb=" O ARG D2918 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU D2926 " --> pdb=" O LYS D2922 " (cutoff:3.500A) Processing helix chain 'D' and resid 2949 through 2982 removed outlier: 6.414A pdb=" N PHE D2955 " --> pdb=" O ILE D2951 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N ALA D2956 " --> pdb=" O GLU D2952 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N PHE D2957 " --> pdb=" O LYS D2953 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE D2969 " --> pdb=" O ARG D2965 " (cutoff:3.500A) Processing helix chain 'D' and resid 2991 through 3014 removed outlier: 4.927A pdb=" N LEU D3003 " --> pdb=" O ALA D2999 " (cutoff:3.500A) Proline residue: D3004 - end of helix removed outlier: 3.776A pdb=" N THR D3011 " --> pdb=" O ASN D3007 " (cutoff:3.500A) Processing helix chain 'D' and resid 3032 through 3051 removed outlier: 3.512A pdb=" N ILE D3039 " --> pdb=" O GLU D3035 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR D3040 " --> pdb=" O LYS D3036 " (cutoff:3.500A) Processing helix chain 'D' and resid 3053 through 3058 removed outlier: 3.581A pdb=" N PHE D3057 " --> pdb=" O ARG D3053 " (cutoff:3.500A) Processing helix chain 'D' and resid 3059 through 3075 removed outlier: 4.722A pdb=" N ALA D3063 " --> pdb=" O THR D3059 " (cutoff:3.500A) Processing helix chain 'D' and resid 3076 through 3083 removed outlier: 3.644A pdb=" N VAL D3080 " --> pdb=" O ASP D3076 " (cutoff:3.500A) Processing helix chain 'D' and resid 3085 through 3112 removed outlier: 3.788A pdb=" N LYS D3089 " --> pdb=" O PRO D3085 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU D3108 " --> pdb=" O GLU D3104 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEU D3112 " --> pdb=" O GLU D3108 " (cutoff:3.500A) Processing helix chain 'D' and resid 3123 through 3151 removed outlier: 3.606A pdb=" N GLN D3127 " --> pdb=" O LYS D3123 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N LEU D3137 " --> pdb=" O THR D3133 " (cutoff:3.500A) Proline residue: D3138 - end of helix Processing helix chain 'D' and resid 3159 through 3179 removed outlier: 4.891A pdb=" N VAL D3163 " --> pdb=" O ASP D3159 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LEU D3175 " --> pdb=" O SER D3171 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N GLY D3176 " --> pdb=" O ILE D3172 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N THR D3177 " --> pdb=" O TYR D3173 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N THR D3178 " --> pdb=" O SER D3174 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N LYS D3179 " --> pdb=" O LEU D3175 " (cutoff:3.500A) Processing helix chain 'D' and resid 3180 through 3201 Proline residue: D3188 - end of helix Processing helix chain 'D' and resid 3207 through 3212 removed outlier: 3.559A pdb=" N ASN D3211 " --> pdb=" O GLU D3207 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLU D3212 " --> pdb=" O PRO D3208 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 3207 through 3212' Processing helix chain 'D' and resid 3217 through 3222 Processing helix chain 'D' and resid 3223 through 3231 removed outlier: 4.488A pdb=" N ARG D3227 " --> pdb=" O SER D3223 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N ALA D3228 " --> pdb=" O PRO D3224 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ILE D3229 " --> pdb=" O ARG D3225 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N LEU D3230 " --> pdb=" O GLU D3226 " (cutoff:3.500A) removed outlier: 6.007A pdb=" N GLY D3231 " --> pdb=" O ARG D3227 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 3223 through 3231' Processing helix chain 'D' and resid 3235 through 3241 removed outlier: 4.746A pdb=" N CYS D3240 " --> pdb=" O VAL D3236 " (cutoff:3.500A) Proline residue: D3241 - end of helix Processing helix chain 'D' and resid 3245 through 3260 removed outlier: 3.670A pdb=" N MET D3250 " --> pdb=" O LEU D3246 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA D3251 " --> pdb=" O ASP D3247 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY D3260 " --> pdb=" O LEU D3256 " (cutoff:3.500A) Processing helix chain 'D' and resid 3262 through 3267 Proline residue: D3267 - end of helix Processing helix chain 'D' and resid 3268 through 3288 removed outlier: 4.069A pdb=" N LEU D3274 " --> pdb=" O ILE D3270 " (cutoff:3.500A) Proline residue: D3275 - end of helix removed outlier: 3.686A pdb=" N LEU D3281 " --> pdb=" O LEU D3277 " (cutoff:3.500A) Proline residue: D3282 - end of helix removed outlier: 4.219A pdb=" N GLU D3286 " --> pdb=" O PRO D3282 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ARG D3287 " --> pdb=" O ARG D3283 " (cutoff:3.500A) Processing helix chain 'D' and resid 3308 through 3327 removed outlier: 3.994A pdb=" N LEU D3312 " --> pdb=" O THR D3308 " (cutoff:3.500A) Processing helix chain 'D' and resid 3332 through 3346 removed outlier: 5.001A pdb=" N LYS D3336 " --> pdb=" O ALA D3332 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ARG D3337 " --> pdb=" O THR D3333 " (cutoff:3.500A) Proline residue: D3344 - end of helix Processing helix chain 'D' and resid 3350 through 3383 removed outlier: 4.565A pdb=" N LEU D3354 " --> pdb=" O ARG D3350 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N HIS D3355 " --> pdb=" O PRO D3351 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE D3359 " --> pdb=" O HIS D3355 " (cutoff:3.500A) Proline residue: D3360 - end of helix removed outlier: 3.541A pdb=" N GLU D3382 " --> pdb=" O GLN D3378 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ALA D3383 " --> pdb=" O LEU D3379 " (cutoff:3.500A) Processing helix chain 'D' and resid 3389 through 3413 removed outlier: 6.759A pdb=" N LEU D3393 " --> pdb=" O GLU D3389 " (cutoff:3.500A) Proline residue: D3410 - end of helix Processing helix chain 'D' and resid 3419 through 3427 Proline residue: D3427 - end of helix Processing helix chain 'D' and resid 3428 through 3449 removed outlier: 4.776A pdb=" N HIS D3449 " --> pdb=" O TRP D3445 " (cutoff:3.500A) Processing helix chain 'D' and resid 3450 through 3463 Processing helix chain 'D' and resid 3465 through 3478 removed outlier: 6.714A pdb=" N PHE D3469 " --> pdb=" O ASN D3465 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N LEU D3470 " --> pdb=" O ASN D3466 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ASP D3473 " --> pdb=" O PHE D3469 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N SER D3474 " --> pdb=" O LEU D3470 " (cutoff:3.500A) Processing helix chain 'D' and resid 3508 through 3526 removed outlier: 3.565A pdb=" N MET D3517 " --> pdb=" O THR D3513 " (cutoff:3.500A) Proline residue: D3519 - end of helix removed outlier: 3.614A pdb=" N CYS D3525 " --> pdb=" O GLY D3521 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N ALA D3526 " --> pdb=" O LEU D3522 " (cutoff:3.500A) Processing helix chain 'D' and resid 3529 through 3543 Processing helix chain 'D' and resid 3545 through 3557 Processing helix chain 'D' and resid 3562 through 3567 removed outlier: 3.646A pdb=" N SER D3566 " --> pdb=" O LYS D3562 " (cutoff:3.500A) Proline residue: D3567 - end of helix No H-bonds generated for 'chain 'D' and resid 3562 through 3567' Processing helix chain 'D' and resid 3568 through 3579 removed outlier: 3.914A pdb=" N LEU D3579 " --> pdb=" O LEU D3575 " (cutoff:3.500A) Processing helix chain 'D' and resid 3588 through 3612 removed outlier: 3.734A pdb=" N HIS D3605 " --> pdb=" O ALA D3601 " (cutoff:3.500A) Proline residue: D3612 - end of helix Processing helix chain 'D' and resid 3628 through 3638 removed outlier: 3.582A pdb=" N VAL D3632 " --> pdb=" O ARG D3628 " (cutoff:3.500A) Processing helix chain 'D' and resid 3645 through 3665 removed outlier: 3.755A pdb=" N ALA D3659 " --> pdb=" O GLU D3655 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU D3663 " --> pdb=" O ALA D3659 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N THR D3664 " --> pdb=" O ALA D3660 " (cutoff:3.500A) Processing helix chain 'D' and resid 3669 through 3680 removed outlier: 3.659A pdb=" N ASP D3676 " --> pdb=" O ARG D3672 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ALA D3680 " --> pdb=" O ASP D3676 " (cutoff:3.500A) Processing helix chain 'D' and resid 3682 through 3687 removed outlier: 3.971A pdb=" N GLU D3686 " --> pdb=" O GLU D3682 " (cutoff:3.500A) Processing helix chain 'D' and resid 3696 through 3711 Processing helix chain 'D' and resid 3719 through 3735 removed outlier: 4.355A pdb=" N CYS D3733 " --> pdb=" O MET D3729 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N HIS D3734 " --> pdb=" O ALA D3730 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N LEU D3735 " --> pdb=" O LYS D3731 " (cutoff:3.500A) Processing helix chain 'D' and resid 3752 through 3772 removed outlier: 3.860A pdb=" N GLU D3757 " --> pdb=" O PHE D3753 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N MET D3758 " --> pdb=" O GLU D3754 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLU D3759 " --> pdb=" O GLU D3755 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS D3760 " --> pdb=" O LYS D3756 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU D3770 " --> pdb=" O GLN D3766 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THR D3772 " --> pdb=" O SER D3768 " (cutoff:3.500A) Processing helix chain 'D' and resid 3774 through 3787 removed outlier: 3.877A pdb=" N MET D3778 " --> pdb=" O GLY D3774 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N VAL D3779 " --> pdb=" O ALA D3775 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LEU D3780 " --> pdb=" O ALA D3776 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LYS D3787 " --> pdb=" O ILE D3783 " (cutoff:3.500A) Processing helix chain 'D' and resid 3791 through 3806 Processing helix chain 'D' and resid 3809 through 3824 Processing helix chain 'D' and resid 3826 through 3840 removed outlier: 5.853A pdb=" N SER D3840 " --> pdb=" O MET D3836 " (cutoff:3.500A) Processing helix chain 'D' and resid 3843 through 3857 removed outlier: 3.556A pdb=" N ALA D3853 " --> pdb=" O ARG D3849 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLU D3854 " --> pdb=" O GLN D3850 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLY D3855 " --> pdb=" O ASN D3851 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU D3856 " --> pdb=" O LYS D3852 " (cutoff:3.500A) Processing helix chain 'D' and resid 3877 through 3893 removed outlier: 3.646A pdb=" N CYS D3892 " --> pdb=" O LEU D3888 " (cutoff:3.500A) Processing helix chain 'D' and resid 3896 through 3905 Processing helix chain 'D' and resid 3914 through 3938 removed outlier: 3.616A pdb=" N GLU D3928 " --> pdb=" O LEU D3924 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N SER D3929 " --> pdb=" O ARG D3925 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TYR D3937 " --> pdb=" O PHE D3933 " (cutoff:3.500A) Processing helix chain 'D' and resid 3944 through 3970 removed outlier: 3.522A pdb=" N VAL D3957 " --> pdb=" O LYS D3953 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE D3969 " --> pdb=" O LEU D3965 " (cutoff:3.500A) Processing helix chain 'D' and resid 3973 through 3983 Processing helix chain 'D' and resid 3984 through 4007 removed outlier: 3.738A pdb=" N ALA D3988 " --> pdb=" O ARG D3984 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N HIS D3998 " --> pdb=" O HIS D3994 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N MET D4000 " --> pdb=" O PHE D3996 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N MET D4001 " --> pdb=" O ALA D3997 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLN D4005 " --> pdb=" O MET D4001 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ASP D4006 " --> pdb=" O LYS D4002 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N SER D4007 " --> pdb=" O LEU D4003 " (cutoff:3.500A) Processing helix chain 'D' and resid 4009 through 4032 removed outlier: 3.625A pdb=" N LEU D4031 " --> pdb=" O LEU D4027 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU D4032 " --> pdb=" O LEU D4028 " (cutoff:3.500A) Processing helix chain 'D' and resid 4038 through 4052 Processing helix chain 'D' and resid 4053 through 4072 removed outlier: 3.648A pdb=" N LEU D4068 " --> pdb=" O MET D4064 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP D4070 " --> pdb=" O LEU D4066 " (cutoff:3.500A) Processing helix chain 'D' and resid 4074 through 4082 removed outlier: 4.865A pdb=" N THR D4082 " --> pdb=" O GLN D4078 " (cutoff:3.500A) Processing helix chain 'D' and resid 4089 through 4101 removed outlier: 3.710A pdb=" N MET D4097 " --> pdb=" O PHE D4093 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ASP D4098 " --> pdb=" O GLN D4094 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N SER D4099 " --> pdb=" O LYS D4095 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLN D4100 " --> pdb=" O ALA D4096 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LYS D4101 " --> pdb=" O MET D4097 " (cutoff:3.500A) Processing helix chain 'D' and resid 4104 through 4116 removed outlier: 3.728A pdb=" N ILE D4108 " --> pdb=" O THR D4104 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLN D4109 " --> pdb=" O GLY D4105 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N GLU D4116 " --> pdb=" O LEU D4112 " (cutoff:3.500A) Processing helix chain 'D' and resid 4124 through 4155 removed outlier: 3.732A pdb=" N ALA D4129 " --> pdb=" O PHE D4125 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ASN D4130 " --> pdb=" O GLU D4126 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHE D4132 " --> pdb=" O PHE D4128 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N GLU D4134 " --> pdb=" O ASN D4130 " (cutoff:3.500A) Proline residue: D4135 - end of helix removed outlier: 4.527A pdb=" N ASP D4138 " --> pdb=" O GLU D4134 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ILE D4139 " --> pdb=" O PRO D4135 " (cutoff:3.500A) Proline residue: D4155 - end of helix Processing helix chain 'D' and resid 4157 through 4168 Processing helix chain 'D' and resid 4169 through 4175 removed outlier: 4.298A pdb=" N TYR D4173 " --> pdb=" O SER D4169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N PHE D4174 " --> pdb=" O ILE D4170 " (cutoff:3.500A) Processing helix chain 'D' and resid 4198 through 4207 Processing helix chain 'D' and resid 4208 through 4223 Processing helix chain 'D' and resid 4226 through 4252 removed outlier: 3.576A pdb=" N LYS D4230 " --> pdb=" O GLY D4226 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N MET D4231 " --> pdb=" O GLU D4227 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N GLU D4232 " --> pdb=" O ALA D4228 " (cutoff:3.500A) Processing helix chain 'D' and resid 4540 through 4559 removed outlier: 3.539A pdb=" N GLU D4545 " --> pdb=" O TRP D4541 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL D4546 " --> pdb=" O GLY D4542 " (cutoff:3.500A) Processing helix chain 'D' and resid 4560 through 4580 removed outlier: 4.482A pdb=" N PHE D4579 " --> pdb=" O PHE D4575 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N TYR D4580 " --> pdb=" O ILE D4576 " (cutoff:3.500A) Processing helix chain 'D' and resid 4637 through 4683 Proline residue: D4641 - end of helix removed outlier: 4.147A pdb=" N VAL D4666 " --> pdb=" O ASN D4662 " (cutoff:3.500A) Proline residue: D4667 - end of helix Processing helix chain 'D' and resid 4696 through 4709 removed outlier: 3.713A pdb=" N GLN D4700 " --> pdb=" O ASP D4696 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N LEU D4704 " --> pdb=" O GLN D4700 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N VAL D4705 " --> pdb=" O TRP D4701 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU D4706 " --> pdb=" O ASP D4702 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ASN D4707 " --> pdb=" O ARG D4703 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N THR D4708 " --> pdb=" O LEU D4704 " (cutoff:3.500A) Proline residue: D4709 - end of helix Processing helix chain 'D' and resid 4719 through 4733 removed outlier: 5.059A pdb=" N ASP D4730 " --> pdb=" O ASP D4726 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ILE D4731 " --> pdb=" O LYS D4727 " (cutoff:3.500A) Processing helix chain 'D' and resid 4734 through 4742 Processing helix chain 'D' and resid 4772 through 4786 removed outlier: 3.566A pdb=" N ASP D4786 " --> pdb=" O VAL D4782 " (cutoff:3.500A) Processing helix chain 'D' and resid 4787 through 4805 removed outlier: 3.893A pdb=" N HIS D4803 " --> pdb=" O SER D4799 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N TYR D4804 " --> pdb=" O LEU D4800 " (cutoff:3.500A) Processing helix chain 'D' and resid 4806 through 4820 removed outlier: 4.721A pdb=" N ALA D4810 " --> pdb=" O ASN D4806 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N ALA D4811 " --> pdb=" O PHE D4807 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N HIS D4812 " --> pdb=" O PHE D4808 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N LEU D4813 " --> pdb=" O PHE D4809 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU D4814 " --> pdb=" O ALA D4810 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N ASP D4815 " --> pdb=" O ALA D4811 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ILE D4816 " --> pdb=" O HIS D4812 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N ALA D4817 " --> pdb=" O LEU D4813 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N MET D4818 " --> pdb=" O LEU D4814 " (cutoff:3.500A) Processing helix chain 'D' and resid 4821 through 4832 removed outlier: 3.714A pdb=" N SER D4829 " --> pdb=" O THR D4825 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N VAL D4830 " --> pdb=" O ILE D4826 " (cutoff:3.500A) Processing helix chain 'D' and resid 4833 through 4858 Processing helix chain 'D' and resid 4859 through 4864 removed outlier: 4.195A pdb=" N TYR D4863 " --> pdb=" O PHE D4859 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ASN D4864 " --> pdb=" O ARG D4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 4859 through 4864' Processing helix chain 'D' and resid 4878 through 4893 removed outlier: 3.870A pdb=" N VAL D4891 " --> pdb=" O MET D4887 " (cutoff:3.500A) Processing helix chain 'D' and resid 4896 through 4901 removed outlier: 4.599A pdb=" N GLU D4900 " --> pdb=" O GLY D4896 " (cutoff:3.500A) Processing helix chain 'D' and resid 4909 through 4924 removed outlier: 3.581A pdb=" N VAL D4915 " --> pdb=" O LEU D4911 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE D4918 " --> pdb=" O VAL D4914 " (cutoff:3.500A) Processing helix chain 'D' and resid 4928 through 4957 removed outlier: 4.724A pdb=" N ILE D4932 " --> pdb=" O LEU D4928 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N GLN D4933 " --> pdb=" O LEU D4929 " (cutoff:3.500A) Processing helix chain 'D' and resid 4964 through 4970 removed outlier: 4.067A pdb=" N PHE D4968 " --> pdb=" O GLY D4964 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N THR D4970 " --> pdb=" O ASP D4966 " (cutoff:3.500A) Processing helix chain 'D' and resid 4973 through 4981 Processing helix chain 'D' and resid 4984 through 4998 Processing helix chain 'D' and resid 5004 through 5017 Processing helix chain 'D' and resid 5027 through 5033 Processing helix chain 'D' and resid 3152 through 3157 removed outlier: 4.168A pdb=" N ILE D3157 " --> pdb=" O PHE D3152 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 3152 through 3157' Processing helix chain 'E' and resid 38 through 43 removed outlier: 5.215A pdb=" N ARG E 42 " --> pdb=" O SER E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 56 through 67 removed outlier: 3.580A pdb=" N MET E 66 " --> pdb=" O GLY E 62 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N SER E 67 " --> pdb=" O ALA E 63 " (cutoff:3.500A) Processing helix chain 'E' and resid 77 through 82 removed outlier: 4.189A pdb=" N TYR E 82 " --> pdb=" O PRO E 78 " (cutoff:3.500A) Processing helix chain 'F' and resid 38 through 43 removed outlier: 5.215A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 67 removed outlier: 3.581A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 5.699A pdb=" N SER F 67 " --> pdb=" O ALA F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 82 removed outlier: 4.189A pdb=" N TYR F 82 " --> pdb=" O PRO F 78 " (cutoff:3.500A) Processing helix chain 'G' and resid 38 through 43 removed outlier: 5.215A pdb=" N ARG G 42 " --> pdb=" O SER G 38 " (cutoff:3.500A) Processing helix chain 'G' and resid 56 through 67 removed outlier: 3.581A pdb=" N MET G 66 " --> pdb=" O GLY G 62 " (cutoff:3.500A) removed outlier: 5.699A pdb=" N SER G 67 " --> pdb=" O ALA G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 77 through 82 removed outlier: 4.189A pdb=" N TYR G 82 " --> pdb=" O PRO G 78 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 5.215A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 67 removed outlier: 3.580A pdb=" N MET H 66 " --> pdb=" O GLY H 62 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N SER H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 4.189A pdb=" N TYR H 82 " --> pdb=" O PRO H 78 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 47 through 52 removed outlier: 5.811A pdb=" N LYS A 34 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU A 35 " --> pdb=" O CYS A 24 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU A 37 " --> pdb=" O LEU A 22 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N LEU A 22 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 11.658A pdb=" N ALA A 39 " --> pdb=" O VAL A 20 " (cutoff:3.500A) removed outlier: 13.868A pdb=" N VAL A 20 " --> pdb=" O ALA A 39 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 67 through 70 removed outlier: 6.716A pdb=" N LEU A 108 " --> pdb=" O GLU A 70 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 147 through 152 removed outlier: 7.746A pdb=" N TRP A 147 " --> pdb=" O VAL A 174 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 181 through 184 No H-bonds generated for sheet with id= 4 Processing sheet with id= 5, first strand: chain 'A' and resid 229 through 232 removed outlier: 5.486A pdb=" N VAL A 245 " --> pdb=" O ALA A 376 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A' and resid 280 through 284 removed outlier: 4.265A pdb=" N HIS A 218 " --> pdb=" O LEU A 262 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'A' and resid 290 through 293 Processing sheet with id= 8, first strand: chain 'A' and resid 314 through 318 Processing sheet with id= 9, first strand: chain 'A' and resid 681 through 684 removed outlier: 3.578A pdb=" N ARG A1646 " --> pdb=" O ILE A1641 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'A' and resid 753 through 759 removed outlier: 3.585A pdb=" N ASP A 742 " --> pdb=" O VAL A 668 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N PHE A 664 " --> pdb=" O CYS A 746 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N LYS A 788 " --> pdb=" O ASP A 669 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'A' and resid 830 through 833 removed outlier: 3.682A pdb=" N GLY A 836 " --> pdb=" O GLY A 833 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'A' and resid 1010 through 1013 removed outlier: 7.300A pdb=" N VAL A1010 " --> pdb=" O PRO A1019 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 1134 through 1138 removed outlier: 5.682A pdb=" N HIS A1133 " --> pdb=" O LEU A1134 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N SER A1136 " --> pdb=" O ARG A1131 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N ARG A1131 " --> pdb=" O SER A1136 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N GLY A1129 " --> pdb=" O PRO A1138 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL A1102 " --> pdb=" O PHE A1124 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N GLU A1099 " --> pdb=" O GLY A1195 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N ILE A1074 " --> pdb=" O SER A1239 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N THR A1235 " --> pdb=" O GLU A1078 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 1158 through 1164 removed outlier: 4.092A pdb=" N ILE A1161 " --> pdb=" O MET A1152 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE A1090 " --> pdb=" O CYS A1151 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLY A1086 " --> pdb=" O LEU A1155 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N VAL A1199 " --> pdb=" O VAL A1095 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'A' and resid 1267 through 1273 removed outlier: 3.736A pdb=" N ILE A1562 " --> pdb=" O LEU A1272 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N VAL A1561 " --> pdb=" O PHE A1440 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N GLY A1567 " --> pdb=" O TYR A1434 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N TYR A1434 " --> pdb=" O GLY A1567 " (cutoff:3.500A) removed outlier: 8.298A pdb=" N THR A1431 " --> pdb=" O LEU A1522 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N GLY A1525 " --> pdb=" O VAL A1542 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'A' and resid 1294 through 1297 removed outlier: 5.178A pdb=" N THR A1546 " --> pdb=" O PHE A1297 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N PHE A1288 " --> pdb=" O LEU A1600 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU A1600 " --> pdb=" O PHE A1288 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU A1596 " --> pdb=" O SER A1292 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'A' and resid 1471 through 1476 Processing sheet with id= 18, first strand: chain 'A' and resid 1776 through 1779 Processing sheet with id= 19, first strand: chain 'A' and resid 4177 through 4184 removed outlier: 4.847A pdb=" N TYR A4177 " --> pdb=" O ILE A4197 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'A' and resid 4581 through 4584 Processing sheet with id= 21, first strand: chain 'B' and resid 47 through 52 removed outlier: 5.811A pdb=" N LYS B 34 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU B 35 " --> pdb=" O CYS B 24 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU B 37 " --> pdb=" O LEU B 22 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N LEU B 22 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 11.658A pdb=" N ALA B 39 " --> pdb=" O VAL B 20 " (cutoff:3.500A) removed outlier: 13.868A pdb=" N VAL B 20 " --> pdb=" O ALA B 39 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'B' and resid 67 through 70 removed outlier: 6.716A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'B' and resid 147 through 152 removed outlier: 7.745A pdb=" N TRP B 147 " --> pdb=" O VAL B 174 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'B' and resid 181 through 184 No H-bonds generated for sheet with id= 24 Processing sheet with id= 25, first strand: chain 'B' and resid 229 through 232 removed outlier: 5.487A pdb=" N VAL B 245 " --> pdb=" O ALA B 376 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'B' and resid 280 through 284 removed outlier: 4.265A pdb=" N HIS B 218 " --> pdb=" O LEU B 262 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'B' and resid 290 through 293 Processing sheet with id= 28, first strand: chain 'B' and resid 314 through 318 Processing sheet with id= 29, first strand: chain 'B' and resid 681 through 684 removed outlier: 3.578A pdb=" N ARG B1646 " --> pdb=" O ILE B1641 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'B' and resid 753 through 759 removed outlier: 3.584A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N PHE B 664 " --> pdb=" O CYS B 746 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N LYS B 788 " --> pdb=" O ASP B 669 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'B' and resid 830 through 833 removed outlier: 3.682A pdb=" N GLY B 836 " --> pdb=" O GLY B 833 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'B' and resid 1010 through 1013 removed outlier: 7.298A pdb=" N VAL B1010 " --> pdb=" O PRO B1019 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'B' and resid 1134 through 1138 removed outlier: 5.682A pdb=" N HIS B1133 " --> pdb=" O LEU B1134 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N SER B1136 " --> pdb=" O ARG B1131 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N ARG B1131 " --> pdb=" O SER B1136 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N GLY B1129 " --> pdb=" O PRO B1138 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL B1102 " --> pdb=" O PHE B1124 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N THR B1235 " --> pdb=" O GLU B1078 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'B' and resid 1158 through 1164 removed outlier: 4.092A pdb=" N ILE B1161 " --> pdb=" O MET B1152 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE B1090 " --> pdb=" O CYS B1151 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N GLY B1086 " --> pdb=" O LEU B1155 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'B' and resid 1267 through 1273 removed outlier: 3.736A pdb=" N ILE B1562 " --> pdb=" O LEU B1272 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N VAL B1561 " --> pdb=" O PHE B1440 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N GLY B1567 " --> pdb=" O TYR B1434 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N TYR B1434 " --> pdb=" O GLY B1567 " (cutoff:3.500A) removed outlier: 8.297A pdb=" N THR B1431 " --> pdb=" O LEU B1522 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N GLY B1525 " --> pdb=" O VAL B1542 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'B' and resid 1294 through 1297 removed outlier: 5.178A pdb=" N THR B1546 " --> pdb=" O PHE B1297 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N PHE B1288 " --> pdb=" O LEU B1600 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU B1600 " --> pdb=" O PHE B1288 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N GLU B1596 " --> pdb=" O SER B1292 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'B' and resid 1471 through 1476 Processing sheet with id= 38, first strand: chain 'B' and resid 1776 through 1779 Processing sheet with id= 39, first strand: chain 'B' and resid 4177 through 4184 removed outlier: 4.848A pdb=" N TYR B4177 " --> pdb=" O ILE B4197 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'B' and resid 4581 through 4584 Processing sheet with id= 41, first strand: chain 'C' and resid 47 through 52 removed outlier: 5.811A pdb=" N LYS C 34 " --> pdb=" O THR C 52 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU C 35 " --> pdb=" O CYS C 24 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU C 37 " --> pdb=" O LEU C 22 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N LEU C 22 " --> pdb=" O LEU C 37 " (cutoff:3.500A) removed outlier: 11.658A pdb=" N ALA C 39 " --> pdb=" O VAL C 20 " (cutoff:3.500A) removed outlier: 13.868A pdb=" N VAL C 20 " --> pdb=" O ALA C 39 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'C' and resid 67 through 70 removed outlier: 6.716A pdb=" N LEU C 108 " --> pdb=" O GLU C 70 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'C' and resid 147 through 152 removed outlier: 7.745A pdb=" N TRP C 147 " --> pdb=" O VAL C 174 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'C' and resid 181 through 184 No H-bonds generated for sheet with id= 44 Processing sheet with id= 45, first strand: chain 'C' and resid 229 through 232 removed outlier: 5.487A pdb=" N VAL C 245 " --> pdb=" O ALA C 376 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'C' and resid 280 through 284 removed outlier: 4.265A pdb=" N HIS C 218 " --> pdb=" O LEU C 262 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'C' and resid 290 through 293 Processing sheet with id= 48, first strand: chain 'C' and resid 314 through 318 Processing sheet with id= 49, first strand: chain 'C' and resid 681 through 684 removed outlier: 3.578A pdb=" N ARG C1646 " --> pdb=" O ILE C1641 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'C' and resid 753 through 759 removed outlier: 3.584A pdb=" N ASP C 742 " --> pdb=" O VAL C 668 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N PHE C 664 " --> pdb=" O CYS C 746 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N LYS C 788 " --> pdb=" O ASP C 669 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'C' and resid 830 through 833 removed outlier: 3.682A pdb=" N GLY C 836 " --> pdb=" O GLY C 833 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'C' and resid 1010 through 1013 removed outlier: 7.298A pdb=" N VAL C1010 " --> pdb=" O PRO C1019 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'C' and resid 1134 through 1138 removed outlier: 5.682A pdb=" N HIS C1133 " --> pdb=" O LEU C1134 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N SER C1136 " --> pdb=" O ARG C1131 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N ARG C1131 " --> pdb=" O SER C1136 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N GLY C1129 " --> pdb=" O PRO C1138 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL C1102 " --> pdb=" O PHE C1124 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N GLU C1099 " --> pdb=" O GLY C1195 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N ILE C1074 " --> pdb=" O SER C1239 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N THR C1235 " --> pdb=" O GLU C1078 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'C' and resid 1158 through 1164 removed outlier: 4.092A pdb=" N ILE C1161 " --> pdb=" O MET C1152 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE C1090 " --> pdb=" O CYS C1151 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N GLY C1086 " --> pdb=" O LEU C1155 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N VAL C1199 " --> pdb=" O VAL C1095 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'C' and resid 1267 through 1273 removed outlier: 3.736A pdb=" N ILE C1562 " --> pdb=" O LEU C1272 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N VAL C1561 " --> pdb=" O PHE C1440 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N GLY C1567 " --> pdb=" O TYR C1434 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N TYR C1434 " --> pdb=" O GLY C1567 " (cutoff:3.500A) removed outlier: 8.297A pdb=" N THR C1431 " --> pdb=" O LEU C1522 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N GLY C1525 " --> pdb=" O VAL C1542 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'C' and resid 1294 through 1297 removed outlier: 5.178A pdb=" N THR C1546 " --> pdb=" O PHE C1297 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N PHE C1288 " --> pdb=" O LEU C1600 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU C1600 " --> pdb=" O PHE C1288 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N GLU C1596 " --> pdb=" O SER C1292 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'C' and resid 1471 through 1476 Processing sheet with id= 58, first strand: chain 'C' and resid 1776 through 1779 Processing sheet with id= 59, first strand: chain 'C' and resid 4177 through 4184 removed outlier: 4.848A pdb=" N TYR C4177 " --> pdb=" O ILE C4197 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'C' and resid 4581 through 4584 Processing sheet with id= 61, first strand: chain 'D' and resid 47 through 52 removed outlier: 5.811A pdb=" N LYS D 34 " --> pdb=" O THR D 52 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU D 35 " --> pdb=" O CYS D 24 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU D 37 " --> pdb=" O LEU D 22 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N LEU D 22 " --> pdb=" O LEU D 37 " (cutoff:3.500A) removed outlier: 11.658A pdb=" N ALA D 39 " --> pdb=" O VAL D 20 " (cutoff:3.500A) removed outlier: 13.868A pdb=" N VAL D 20 " --> pdb=" O ALA D 39 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'D' and resid 67 through 70 removed outlier: 6.716A pdb=" N LEU D 108 " --> pdb=" O GLU D 70 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'D' and resid 147 through 152 removed outlier: 7.745A pdb=" N TRP D 147 " --> pdb=" O VAL D 174 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'D' and resid 181 through 184 No H-bonds generated for sheet with id= 64 Processing sheet with id= 65, first strand: chain 'D' and resid 229 through 232 removed outlier: 5.487A pdb=" N VAL D 245 " --> pdb=" O ALA D 376 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'D' and resid 280 through 284 removed outlier: 4.266A pdb=" N HIS D 218 " --> pdb=" O LEU D 262 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'D' and resid 290 through 293 Processing sheet with id= 68, first strand: chain 'D' and resid 314 through 318 Processing sheet with id= 69, first strand: chain 'D' and resid 681 through 684 removed outlier: 3.578A pdb=" N ARG D1646 " --> pdb=" O ILE D1641 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'D' and resid 753 through 759 removed outlier: 3.584A pdb=" N ASP D 742 " --> pdb=" O VAL D 668 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N PHE D 664 " --> pdb=" O CYS D 746 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N LYS D 788 " --> pdb=" O ASP D 669 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'D' and resid 830 through 833 removed outlier: 3.683A pdb=" N GLY D 836 " --> pdb=" O GLY D 833 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'D' and resid 1010 through 1013 removed outlier: 7.298A pdb=" N VAL D1010 " --> pdb=" O PRO D1019 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'D' and resid 1134 through 1138 removed outlier: 5.682A pdb=" N HIS D1133 " --> pdb=" O LEU D1134 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N SER D1136 " --> pdb=" O ARG D1131 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N ARG D1131 " --> pdb=" O SER D1136 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N GLY D1129 " --> pdb=" O PRO D1138 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL D1102 " --> pdb=" O PHE D1124 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N GLU D1099 " --> pdb=" O GLY D1195 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N ILE D1074 " --> pdb=" O SER D1239 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N THR D1235 " --> pdb=" O GLU D1078 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'D' and resid 1158 through 1164 removed outlier: 4.092A pdb=" N ILE D1161 " --> pdb=" O MET D1152 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE D1090 " --> pdb=" O CYS D1151 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N GLY D1086 " --> pdb=" O LEU D1155 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N VAL D1199 " --> pdb=" O VAL D1095 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'D' and resid 1267 through 1273 removed outlier: 3.736A pdb=" N ILE D1562 " --> pdb=" O LEU D1272 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N VAL D1561 " --> pdb=" O PHE D1440 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N GLY D1567 " --> pdb=" O TYR D1434 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N TYR D1434 " --> pdb=" O GLY D1567 " (cutoff:3.500A) removed outlier: 8.297A pdb=" N THR D1431 " --> pdb=" O LEU D1522 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N GLY D1525 " --> pdb=" O VAL D1542 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'D' and resid 1294 through 1297 removed outlier: 5.178A pdb=" N THR D1546 " --> pdb=" O PHE D1297 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N PHE D1288 " --> pdb=" O LEU D1600 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU D1600 " --> pdb=" O PHE D1288 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N GLU D1596 " --> pdb=" O SER D1292 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'D' and resid 1471 through 1476 Processing sheet with id= 78, first strand: chain 'D' and resid 1776 through 1779 Processing sheet with id= 79, first strand: chain 'D' and resid 4177 through 4184 removed outlier: 4.848A pdb=" N TYR D4177 " --> pdb=" O ILE D4197 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'D' and resid 4581 through 4584 Processing sheet with id= 81, first strand: chain 'E' and resid 2 through 7 removed outlier: 6.680A pdb=" N ARG E 71 " --> pdb=" O ILE E 7 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLN E 70 " --> pdb=" O LEU E 103 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'E' and resid 21 through 24 removed outlier: 6.886A pdb=" N THR E 21 " --> pdb=" O GLU E 107 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'F' and resid 2 through 7 removed outlier: 6.680A pdb=" N ARG F 71 " --> pdb=" O ILE F 7 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLN F 70 " --> pdb=" O LEU F 103 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'F' and resid 21 through 24 removed outlier: 6.886A pdb=" N THR F 21 " --> pdb=" O GLU F 107 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'G' and resid 2 through 7 removed outlier: 6.680A pdb=" N ARG G 71 " --> pdb=" O ILE G 7 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLN G 70 " --> pdb=" O LEU G 103 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'G' and resid 21 through 24 removed outlier: 6.886A pdb=" N THR G 21 " --> pdb=" O GLU G 107 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'H' and resid 2 through 7 removed outlier: 6.680A pdb=" N ARG H 71 " --> pdb=" O ILE H 7 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLN H 70 " --> pdb=" O LEU H 103 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'H' and resid 21 through 24 removed outlier: 6.886A pdb=" N THR H 21 " --> pdb=" O GLU H 107 " (cutoff:3.500A) 6956 hydrogen bonds defined for protein. 20768 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: 103.95 Time building geometry restraints manager: 45.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.36: 48028 1.36 - 1.51: 39410 1.51 - 1.65: 57326 1.65 - 1.80: 943 1.80 - 1.95: 573 Bond restraints: 146280 Sorted by residual: bond pdb=" C HIS A 904 " pdb=" N PRO A 905 " ideal model delta sigma weight residual 1.334 1.443 -0.109 2.34e-02 1.83e+03 2.18e+01 bond pdb=" C HIS B 904 " pdb=" N PRO B 905 " ideal model delta sigma weight residual 1.334 1.443 -0.109 2.34e-02 1.83e+03 2.18e+01 bond pdb=" C HIS C 904 " pdb=" N PRO C 905 " ideal model delta sigma weight residual 1.334 1.443 -0.109 2.34e-02 1.83e+03 2.18e+01 bond pdb=" C HIS D 904 " pdb=" N PRO D 905 " ideal model delta sigma weight residual 1.334 1.443 -0.109 2.34e-02 1.83e+03 2.18e+01 bond pdb=" C HIS A1133 " pdb=" N LEU A1134 " ideal model delta sigma weight residual 1.332 1.373 -0.041 1.40e-02 5.10e+03 8.41e+00 ... (remaining 146275 not shown) Histogram of bond angle deviations from ideal: 92.81 - 101.15: 356 101.15 - 109.48: 15975 109.48 - 117.82: 92129 117.82 - 126.16: 87126 126.16 - 134.50: 2578 Bond angle restraints: 198164 Sorted by residual: angle pdb=" C GLY D4693 " pdb=" N ASP D4694 " pdb=" CA ASP D4694 " ideal model delta sigma weight residual 121.54 133.66 -12.12 1.91e+00 2.74e-01 4.02e+01 angle pdb=" C GLY B4693 " pdb=" N ASP B4694 " pdb=" CA ASP B4694 " ideal model delta sigma weight residual 121.54 133.66 -12.12 1.91e+00 2.74e-01 4.02e+01 angle pdb=" C GLY C4693 " pdb=" N ASP C4694 " pdb=" CA ASP C4694 " ideal model delta sigma weight residual 121.54 133.66 -12.12 1.91e+00 2.74e-01 4.02e+01 angle pdb=" C GLY A4693 " pdb=" N ASP A4694 " pdb=" CA ASP A4694 " ideal model delta sigma weight residual 121.54 133.62 -12.08 1.91e+00 2.74e-01 4.00e+01 angle pdb=" C SER A3615 " pdb=" N LYS A3616 " pdb=" CA LYS A3616 " ideal model delta sigma weight residual 121.54 132.82 -11.28 1.91e+00 2.74e-01 3.49e+01 ... (remaining 198159 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.38: 84920 30.38 - 60.76: 3184 60.76 - 91.14: 232 91.14 - 121.52: 4 121.52 - 151.90: 4 Dihedral angle restraints: 88344 sinusoidal: 36176 harmonic: 52168 Sorted by residual: dihedral pdb=" CA HIS D 904 " pdb=" C HIS D 904 " pdb=" N PRO D 905 " pdb=" CA PRO D 905 " ideal model delta harmonic sigma weight residual -180.00 -156.81 -23.19 0 5.00e+00 4.00e-02 2.15e+01 dihedral pdb=" CA HIS C 904 " pdb=" C HIS C 904 " pdb=" N PRO C 905 " pdb=" CA PRO C 905 " ideal model delta harmonic sigma weight residual -180.00 -156.81 -23.19 0 5.00e+00 4.00e-02 2.15e+01 dihedral pdb=" CA HIS B 904 " pdb=" C HIS B 904 " pdb=" N PRO B 905 " pdb=" CA PRO B 905 " ideal model delta harmonic sigma weight residual -180.00 -156.81 -23.19 0 5.00e+00 4.00e-02 2.15e+01 ... (remaining 88341 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.082: 18321 0.082 - 0.164: 3089 0.164 - 0.246: 322 0.246 - 0.328: 36 0.328 - 0.410: 12 Chirality restraints: 21780 Sorted by residual: chirality pdb=" CB VAL C1123 " pdb=" CA VAL C1123 " pdb=" CG1 VAL C1123 " pdb=" CG2 VAL C1123 " both_signs ideal model delta sigma weight residual False -2.63 -2.22 -0.41 2.00e-01 2.50e+01 4.20e+00 chirality pdb=" CB VAL B1123 " pdb=" CA VAL B1123 " pdb=" CG1 VAL B1123 " pdb=" CG2 VAL B1123 " both_signs ideal model delta sigma weight residual False -2.63 -2.22 -0.41 2.00e-01 2.50e+01 4.19e+00 chirality pdb=" CB VAL A1123 " pdb=" CA VAL A1123 " pdb=" CG1 VAL A1123 " pdb=" CG2 VAL A1123 " both_signs ideal model delta sigma weight residual False -2.63 -2.22 -0.41 2.00e-01 2.50e+01 4.17e+00 ... (remaining 21777 not shown) Planarity restraints: 25756 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLY C 841 " -0.029 2.00e-02 2.50e+03 5.74e-02 3.29e+01 pdb=" C GLY C 841 " 0.099 2.00e-02 2.50e+03 pdb=" O GLY C 841 " -0.037 2.00e-02 2.50e+03 pdb=" N PRO C 842 " -0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY B 841 " 0.029 2.00e-02 2.50e+03 5.74e-02 3.29e+01 pdb=" C GLY B 841 " -0.099 2.00e-02 2.50e+03 pdb=" O GLY B 841 " 0.037 2.00e-02 2.50e+03 pdb=" N PRO B 842 " 0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY D 841 " -0.029 2.00e-02 2.50e+03 5.73e-02 3.29e+01 pdb=" C GLY D 841 " 0.099 2.00e-02 2.50e+03 pdb=" O GLY D 841 " -0.037 2.00e-02 2.50e+03 pdb=" N PRO D 842 " -0.033 2.00e-02 2.50e+03 ... (remaining 25753 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 9891 2.74 - 3.28: 147806 3.28 - 3.82: 250812 3.82 - 4.36: 294321 4.36 - 4.90: 483558 Nonbonded interactions: 1186388 Sorted by model distance: nonbonded pdb=" OG1 THR A 978 " pdb=" OE1 GLN A 981 " model vdw 2.203 2.440 nonbonded pdb=" OG1 THR D 978 " pdb=" OE1 GLN D 981 " model vdw 2.203 2.440 nonbonded pdb=" OG1 THR C 978 " pdb=" OE1 GLN C 981 " model vdw 2.203 2.440 nonbonded pdb=" OG1 THR B 978 " pdb=" OE1 GLN B 981 " model vdw 2.203 2.440 nonbonded pdb=" O MET A 403 " pdb=" OG1 THR A 407 " model vdw 2.243 2.440 ... (remaining 1186383 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 11 through 1230 or resid 1232 through 1742 or resid 1744 t \ hrough 2099 or resid 2101 through 2267 or resid 2269 through 2368 or resid 2370 \ through 2583 or resid 2585 through 2611 or resid 2613 through 2869 or resid 2871 \ through 3421 or resid 3423 through 5037 or resid 5101 through 5102)) selection = (chain 'B' and (resid 11 through 1230 or resid 1232 through 1742 or resid 1744 t \ hrough 2099 or resid 2101 through 2267 or resid 2269 through 2368 or resid 2370 \ through 2583 or resid 2585 through 2611 or resid 2613 through 2869 or resid 2871 \ through 3421 or resid 3423 through 5037 or resid 5101 through 5102)) selection = (chain 'C' and (resid 11 through 1230 or resid 1232 through 1742 or resid 1744 t \ hrough 2099 or resid 2101 through 2267 or resid 2269 through 2368 or resid 2370 \ through 2583 or resid 2585 through 2611 or resid 2613 through 2869 or resid 2871 \ through 3421 or resid 3423 through 5037 or resid 5101 through 5102)) selection = (chain 'D' and (resid 11 through 1230 or resid 1232 through 1742 or resid 1744 t \ hrough 2099 or resid 2101 through 2267 or resid 2269 through 2368 or resid 2370 \ through 2583 or resid 2585 through 2611 or resid 2613 through 2869 or resid 2871 \ through 3421 or resid 3423 through 5037 or resid 5101 through 5102)) } ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' } 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=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.500 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: 0.140 Extract box with map and model: 18.190 Check model and map are aligned: 1.520 Set scattering table: 0.990 Process input model: 461.250 Find NCS groups from input model: 7.700 Set up NCS constraints: 0.980 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: 0.020 Load rotamer database and sin/cos tables:2.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 496.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8381 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 : 0.005 0.109 146280 Z= 0.347 Angle : 1.058 15.001 198164 Z= 0.565 Chirality : 0.060 0.410 21780 Planarity : 0.007 0.066 25756 Dihedral : 14.831 151.901 54636 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 7.19 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.06 % Favored : 96.83 % Rotamer: Outliers : 3.56 % Allowed : 2.50 % Favored : 93.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.13 (0.06), residues: 17832 helix: 0.76 (0.06), residues: 8516 sheet: -0.05 (0.14), residues: 1592 loop : -0.56 (0.07), residues: 7724 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.073 0.003 TRP B1143 HIS 0.016 0.002 HIS A2498 PHE 0.043 0.003 PHE D3951 TYR 0.026 0.002 TYR C1089 ARG 0.012 0.001 ARG D1025 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1834 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 1300 time to evaluate : 12.307 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: A 239 ASP cc_start: 0.9276 (m-30) cc_final: 0.8915 (p0) REVERT: A 397 GLU cc_start: 0.9549 (mt-10) cc_final: 0.9272 (tt0) REVERT: A 439 GLU cc_start: 0.9595 (mm-30) cc_final: 0.9278 (pm20) REVERT: A 483 MET cc_start: 0.9053 (mmt) cc_final: 0.8671 (mmm) REVERT: A 530 ILE cc_start: 0.9541 (pt) cc_final: 0.9246 (tp) REVERT: A 667 MET cc_start: 0.9021 (tpt) cc_final: 0.8744 (tpp) REVERT: A 960 MET cc_start: 0.4193 (ptp) cc_final: 0.3427 (ptp) REVERT: A 1573 MET cc_start: 0.6793 (tpt) cc_final: 0.6551 (tpt) REVERT: A 1940 CYS cc_start: 0.9697 (m) cc_final: 0.9470 (t) REVERT: A 2153 MET cc_start: 0.9451 (mmm) cc_final: 0.8737 (mmm) REVERT: A 2198 MET cc_start: 0.9427 (mmp) cc_final: 0.9179 (mmp) REVERT: A 2203 MET cc_start: 0.9501 (pmm) cc_final: 0.9264 (pmm) REVERT: A 2213 ASN cc_start: 0.9725 (m110) cc_final: 0.9408 (p0) REVERT: A 2250 MET cc_start: 0.9274 (tpp) cc_final: 0.8935 (tpt) REVERT: A 2256 TYR cc_start: 0.9165 (t80) cc_final: 0.8800 (t80) REVERT: A 2490 MET cc_start: 0.6765 (mmt) cc_final: 0.5998 (mmp) REVERT: A 2502 MET cc_start: 0.9268 (mpp) cc_final: 0.9024 (mpp) REVERT: A 2546 MET cc_start: 0.7190 (mpp) cc_final: 0.6634 (mpp) REVERT: A 2614 ILE cc_start: 0.9008 (tp) cc_final: 0.8625 (pt) REVERT: A 3201 MET cc_start: 0.8409 (tpp) cc_final: 0.8062 (tpp) REVERT: A 3652 MET cc_start: 0.9534 (mmm) cc_final: 0.9276 (mmm) REVERT: A 3703 LEU cc_start: 0.9597 (mt) cc_final: 0.9326 (mt) REVERT: A 3729 MET cc_start: 0.9696 (tpp) cc_final: 0.9282 (tpp) REVERT: A 3758 MET cc_start: 0.9499 (ptp) cc_final: 0.9180 (mpp) REVERT: A 3821 LYS cc_start: 0.9764 (mttm) cc_final: 0.9429 (mmtp) REVERT: A 3932 ASP cc_start: 0.9639 (m-30) cc_final: 0.9387 (m-30) REVERT: A 4044 MET cc_start: 0.9524 (mmm) cc_final: 0.9262 (mmm) REVERT: A 4047 MET cc_start: 0.9300 (tmm) cc_final: 0.9015 (tmm) REVERT: A 4050 GLU cc_start: 0.9400 (tp30) cc_final: 0.9138 (mm-30) REVERT: A 4059 LEU cc_start: 0.9877 (mm) cc_final: 0.9640 (pp) REVERT: A 4147 LEU cc_start: 0.9841 (mt) cc_final: 0.9574 (pp) REVERT: A 4183 ILE cc_start: 0.9830 (OUTLIER) cc_final: 0.9552 (mp) REVERT: A 4187 SER cc_start: 0.9626 (OUTLIER) cc_final: 0.9335 (p) REVERT: A 4190 ILE cc_start: 0.9681 (OUTLIER) cc_final: 0.9335 (mm) REVERT: A 4202 ARG cc_start: 0.9012 (OUTLIER) cc_final: 0.8769 (tpp80) REVERT: A 4207 MET cc_start: 0.9502 (OUTLIER) cc_final: 0.9265 (mmm) REVERT: A 4580 TYR cc_start: 0.8174 (OUTLIER) cc_final: 0.6852 (t80) REVERT: A 4628 VAL cc_start: 0.9067 (OUTLIER) cc_final: 0.8587 (m) REVERT: A 4632 LEU cc_start: 0.8516 (OUTLIER) cc_final: 0.8137 (tt) REVERT: A 4634 GLU cc_start: 0.7045 (OUTLIER) cc_final: 0.6696 (pm20) REVERT: A 4635 SER cc_start: 0.9170 (OUTLIER) cc_final: 0.8785 (p) REVERT: A 4684 ASP cc_start: 0.9466 (OUTLIER) cc_final: 0.9264 (t0) REVERT: A 4716 TRP cc_start: 0.9382 (OUTLIER) cc_final: 0.7951 (p-90) REVERT: A 4779 LYS cc_start: 0.9495 (OUTLIER) cc_final: 0.9269 (ttmm) REVERT: A 4818 MET cc_start: 0.8710 (OUTLIER) cc_final: 0.8053 (tpp) REVERT: A 4824 ARG cc_start: 0.8971 (OUTLIER) cc_final: 0.8448 (mtt90) REVERT: A 4868 ASP cc_start: 0.9435 (OUTLIER) cc_final: 0.9128 (p0) REVERT: A 4873 ASP cc_start: 0.9411 (t0) cc_final: 0.9038 (t0) REVERT: A 4880 MET cc_start: 0.9399 (tpp) cc_final: 0.9121 (mpp) REVERT: A 4911 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8744 (pt) REVERT: A 4933 GLN cc_start: 0.9381 (OUTLIER) cc_final: 0.9079 (mp10) REVERT: A 4954 MET cc_start: 0.9168 (OUTLIER) cc_final: 0.8868 (tpt) REVERT: A 4955 GLU cc_start: 0.9194 (OUTLIER) cc_final: 0.8990 (mt-10) REVERT: A 4957 LYS cc_start: 0.9368 (OUTLIER) cc_final: 0.8999 (mtmm) REVERT: A 5006 GLN cc_start: 0.9338 (OUTLIER) cc_final: 0.8955 (mp10) REVERT: A 5008 SER cc_start: 0.9699 (OUTLIER) cc_final: 0.9480 (p) REVERT: A 5013 MET cc_start: 0.9624 (OUTLIER) cc_final: 0.8428 (mtp) REVERT: A 5018 CYS cc_start: 0.9561 (OUTLIER) cc_final: 0.8809 (t) REVERT: A 5020 ASP cc_start: 0.9630 (m-30) cc_final: 0.9262 (p0) REVERT: A 5030 LYS cc_start: 0.9478 (ttmt) cc_final: 0.9189 (ttmm) REVERT: A 5035 GLN cc_start: 0.9258 (OUTLIER) cc_final: 0.9002 (mp10) REVERT: B 116 MET cc_start: 0.9031 (mtp) cc_final: 0.8743 (mtp) REVERT: B 196 MET cc_start: 0.9066 (mmp) cc_final: 0.8850 (mpp) REVERT: B 239 ASP cc_start: 0.9230 (m-30) cc_final: 0.8859 (p0) REVERT: B 276 TRP cc_start: 0.7953 (m-10) cc_final: 0.7714 (m-10) REVERT: B 316 PHE cc_start: 0.9559 (m-10) cc_final: 0.9334 (m-80) REVERT: B 397 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9277 (tt0) REVERT: B 439 GLU cc_start: 0.9603 (mm-30) cc_final: 0.9293 (pm20) REVERT: B 483 MET cc_start: 0.8986 (mmt) cc_final: 0.8634 (mmm) REVERT: B 530 ILE cc_start: 0.9553 (pt) cc_final: 0.9277 (tp) REVERT: B 667 MET cc_start: 0.8988 (tpt) cc_final: 0.8707 (tpp) REVERT: B 960 MET cc_start: 0.4257 (ptp) cc_final: 0.3763 (ptp) REVERT: B 1940 CYS cc_start: 0.9701 (m) cc_final: 0.9445 (t) REVERT: B 2153 MET cc_start: 0.9446 (mmm) cc_final: 0.8750 (mmm) REVERT: B 2198 MET cc_start: 0.9424 (mmp) cc_final: 0.9028 (mmp) REVERT: B 2203 MET cc_start: 0.9524 (pmm) cc_final: 0.9282 (pmm) REVERT: B 2213 ASN cc_start: 0.9742 (m110) cc_final: 0.9437 (p0) REVERT: B 2250 MET cc_start: 0.9330 (tpp) cc_final: 0.8938 (tpt) REVERT: B 2256 TYR cc_start: 0.9147 (t80) cc_final: 0.8774 (t80) REVERT: B 2490 MET cc_start: 0.6842 (mmt) cc_final: 0.6063 (mmp) REVERT: B 2502 MET cc_start: 0.9270 (mpp) cc_final: 0.9019 (mpp) REVERT: B 2546 MET cc_start: 0.7318 (mpp) cc_final: 0.6711 (mpp) REVERT: B 2614 ILE cc_start: 0.9029 (tp) cc_final: 0.8789 (tp) REVERT: B 3201 MET cc_start: 0.8343 (tpp) cc_final: 0.7990 (tpp) REVERT: B 3652 MET cc_start: 0.9525 (mmm) cc_final: 0.9249 (mmm) REVERT: B 3703 LEU cc_start: 0.9575 (mt) cc_final: 0.9306 (mt) REVERT: B 3729 MET cc_start: 0.9708 (tpp) cc_final: 0.9316 (tpp) REVERT: B 3758 MET cc_start: 0.9487 (ptp) cc_final: 0.9171 (mpp) REVERT: B 3821 LYS cc_start: 0.9777 (mttm) cc_final: 0.9440 (mmtp) REVERT: B 3932 ASP cc_start: 0.9646 (m-30) cc_final: 0.9399 (m-30) REVERT: B 3992 PHE cc_start: 0.9602 (m-80) cc_final: 0.9374 (m-80) REVERT: B 4044 MET cc_start: 0.9526 (mmm) cc_final: 0.9221 (mmm) REVERT: B 4047 MET cc_start: 0.9312 (tmm) cc_final: 0.9016 (tmm) REVERT: B 4050 GLU cc_start: 0.9381 (tp30) cc_final: 0.9132 (mm-30) REVERT: B 4059 LEU cc_start: 0.9885 (mm) cc_final: 0.9657 (pp) REVERT: B 4147 LEU cc_start: 0.9846 (mt) cc_final: 0.9592 (pp) REVERT: B 4183 ILE cc_start: 0.9834 (OUTLIER) cc_final: 0.9576 (mp) REVERT: B 4187 SER cc_start: 0.9577 (OUTLIER) cc_final: 0.9239 (p) REVERT: B 4190 ILE cc_start: 0.9633 (OUTLIER) cc_final: 0.9245 (mm) REVERT: B 4202 ARG cc_start: 0.8948 (OUTLIER) cc_final: 0.8743 (tpp80) REVERT: B 4207 MET cc_start: 0.9446 (OUTLIER) cc_final: 0.9223 (mmm) REVERT: B 4580 TYR cc_start: 0.8195 (OUTLIER) cc_final: 0.6850 (t80) REVERT: B 4583 SER cc_start: 0.8489 (OUTLIER) cc_final: 0.8141 (t) REVERT: B 4628 VAL cc_start: 0.9182 (OUTLIER) cc_final: 0.8643 (m) REVERT: B 4632 LEU cc_start: 0.8696 (OUTLIER) cc_final: 0.8384 (tt) REVERT: B 4635 SER cc_start: 0.9232 (OUTLIER) cc_final: 0.8842 (p) REVERT: B 4716 TRP cc_start: 0.9390 (OUTLIER) cc_final: 0.7973 (p-90) REVERT: B 4779 LYS cc_start: 0.9533 (OUTLIER) cc_final: 0.9302 (ttmm) REVERT: B 4798 MET cc_start: 0.9483 (mmm) cc_final: 0.8998 (mpp) REVERT: B 4818 MET cc_start: 0.8744 (OUTLIER) cc_final: 0.8155 (tpp) REVERT: B 4868 ASP cc_start: 0.9320 (OUTLIER) cc_final: 0.8983 (p0) REVERT: B 4873 ASP cc_start: 0.9401 (t0) cc_final: 0.9022 (t0) REVERT: B 4880 MET cc_start: 0.9486 (tpp) cc_final: 0.9169 (mpp) REVERT: B 4911 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8776 (pt) REVERT: B 4953 ASP cc_start: 0.9450 (m-30) cc_final: 0.9127 (m-30) REVERT: B 4954 MET cc_start: 0.9226 (OUTLIER) cc_final: 0.8840 (tpt) REVERT: B 5006 GLN cc_start: 0.9344 (OUTLIER) cc_final: 0.8947 (mp10) REVERT: B 5008 SER cc_start: 0.9708 (OUTLIER) cc_final: 0.9478 (p) REVERT: B 5013 MET cc_start: 0.9639 (OUTLIER) cc_final: 0.8386 (mtp) REVERT: B 5018 CYS cc_start: 0.9553 (OUTLIER) cc_final: 0.8773 (t) REVERT: B 5020 ASP cc_start: 0.9639 (m-30) cc_final: 0.9155 (p0) REVERT: B 5030 LYS cc_start: 0.9501 (ttmt) cc_final: 0.9256 (ttmm) REVERT: B 5035 GLN cc_start: 0.9304 (OUTLIER) cc_final: 0.9059 (mp10) REVERT: C 116 MET cc_start: 0.9032 (mtp) cc_final: 0.8744 (mtp) REVERT: C 196 MET cc_start: 0.9067 (mmp) cc_final: 0.8851 (mpp) REVERT: C 239 ASP cc_start: 0.9230 (m-30) cc_final: 0.8859 (p0) REVERT: C 276 TRP cc_start: 0.7952 (m-10) cc_final: 0.7715 (m-10) REVERT: C 316 PHE cc_start: 0.9559 (m-10) cc_final: 0.9334 (m-80) REVERT: C 397 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9277 (tt0) REVERT: C 439 GLU cc_start: 0.9603 (mm-30) cc_final: 0.9293 (pm20) REVERT: C 483 MET cc_start: 0.8986 (mmt) cc_final: 0.8634 (mmm) REVERT: C 530 ILE cc_start: 0.9553 (pt) cc_final: 0.9277 (tp) REVERT: C 667 MET cc_start: 0.8986 (tpt) cc_final: 0.8708 (tpp) REVERT: C 960 MET cc_start: 0.4259 (ptp) cc_final: 0.3769 (ptp) REVERT: C 1940 CYS cc_start: 0.9701 (m) cc_final: 0.9445 (t) REVERT: C 2153 MET cc_start: 0.9446 (mmm) cc_final: 0.8750 (mmm) REVERT: C 2198 MET cc_start: 0.9423 (mmp) cc_final: 0.9028 (mmp) REVERT: C 2203 MET cc_start: 0.9524 (pmm) cc_final: 0.9282 (pmm) REVERT: C 2213 ASN cc_start: 0.9742 (m110) cc_final: 0.9437 (p0) REVERT: C 2250 MET cc_start: 0.9329 (tpp) cc_final: 0.8938 (tpt) REVERT: C 2256 TYR cc_start: 0.9148 (t80) cc_final: 0.8776 (t80) REVERT: C 2490 MET cc_start: 0.6842 (mmt) cc_final: 0.6063 (mmp) REVERT: C 2502 MET cc_start: 0.9271 (mpp) cc_final: 0.9019 (mpp) REVERT: C 2546 MET cc_start: 0.7318 (mpp) cc_final: 0.6709 (mpp) REVERT: C 2614 ILE cc_start: 0.9029 (tp) cc_final: 0.8788 (tp) REVERT: C 3201 MET cc_start: 0.8343 (tpp) cc_final: 0.7989 (tpp) REVERT: C 3652 MET cc_start: 0.9526 (mmm) cc_final: 0.9249 (mmm) REVERT: C 3703 LEU cc_start: 0.9575 (mt) cc_final: 0.9306 (mt) REVERT: C 3729 MET cc_start: 0.9708 (tpp) cc_final: 0.9317 (tpp) REVERT: C 3758 MET cc_start: 0.9487 (ptp) cc_final: 0.9171 (mpp) REVERT: C 3821 LYS cc_start: 0.9778 (mttm) cc_final: 0.9441 (mmtp) REVERT: C 3932 ASP cc_start: 0.9645 (m-30) cc_final: 0.9398 (m-30) REVERT: C 3992 PHE cc_start: 0.9603 (m-80) cc_final: 0.9374 (m-80) REVERT: C 4044 MET cc_start: 0.9526 (mmm) cc_final: 0.9220 (mmm) REVERT: C 4047 MET cc_start: 0.9311 (tmm) cc_final: 0.9016 (tmm) REVERT: C 4050 GLU cc_start: 0.9381 (tp30) cc_final: 0.9132 (mm-30) REVERT: C 4059 LEU cc_start: 0.9885 (mm) cc_final: 0.9656 (pp) REVERT: C 4147 LEU cc_start: 0.9846 (mt) cc_final: 0.9592 (pp) REVERT: C 4183 ILE cc_start: 0.9834 (OUTLIER) cc_final: 0.9576 (mp) REVERT: C 4187 SER cc_start: 0.9576 (OUTLIER) cc_final: 0.9238 (p) REVERT: C 4190 ILE cc_start: 0.9634 (OUTLIER) cc_final: 0.9244 (mm) REVERT: C 4202 ARG cc_start: 0.8948 (OUTLIER) cc_final: 0.8742 (tpp80) REVERT: C 4207 MET cc_start: 0.9446 (OUTLIER) cc_final: 0.9223 (mmm) REVERT: C 4580 TYR cc_start: 0.8195 (OUTLIER) cc_final: 0.6848 (t80) REVERT: C 4583 SER cc_start: 0.8489 (OUTLIER) cc_final: 0.8140 (t) REVERT: C 4628 VAL cc_start: 0.9182 (OUTLIER) cc_final: 0.8643 (m) REVERT: C 4632 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8349 (tt) REVERT: C 4635 SER cc_start: 0.9231 (OUTLIER) cc_final: 0.8840 (p) REVERT: C 4716 TRP cc_start: 0.9390 (OUTLIER) cc_final: 0.7972 (p-90) REVERT: C 4779 LYS cc_start: 0.9534 (OUTLIER) cc_final: 0.9304 (ttmm) REVERT: C 4798 MET cc_start: 0.9482 (mmm) cc_final: 0.8998 (mpp) REVERT: C 4818 MET cc_start: 0.8745 (OUTLIER) cc_final: 0.8157 (tpp) REVERT: C 4868 ASP cc_start: 0.9320 (OUTLIER) cc_final: 0.8982 (p0) REVERT: C 4873 ASP cc_start: 0.9401 (t0) cc_final: 0.9022 (t0) REVERT: C 4880 MET cc_start: 0.9498 (tpp) cc_final: 0.9207 (mpp) REVERT: C 4911 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8776 (pt) REVERT: C 4953 ASP cc_start: 0.9450 (m-30) cc_final: 0.9126 (m-30) REVERT: C 4954 MET cc_start: 0.9225 (OUTLIER) cc_final: 0.8840 (tpt) REVERT: C 5006 GLN cc_start: 0.9344 (OUTLIER) cc_final: 0.8947 (mp10) REVERT: C 5008 SER cc_start: 0.9709 (OUTLIER) cc_final: 0.9479 (p) REVERT: C 5013 MET cc_start: 0.9638 (OUTLIER) cc_final: 0.8384 (mtp) REVERT: C 5018 CYS cc_start: 0.9553 (OUTLIER) cc_final: 0.8772 (t) REVERT: C 5020 ASP cc_start: 0.9638 (m-30) cc_final: 0.9157 (p0) REVERT: C 5030 LYS cc_start: 0.9502 (ttmt) cc_final: 0.9256 (ttmm) REVERT: C 5035 GLN cc_start: 0.9305 (OUTLIER) cc_final: 0.9059 (mp10) REVERT: D 116 MET cc_start: 0.9032 (mtp) cc_final: 0.8745 (mtp) REVERT: D 196 MET cc_start: 0.9067 (mmp) cc_final: 0.8851 (mpp) REVERT: D 227 MET cc_start: 0.8813 (tpp) cc_final: 0.8602 (pmm) REVERT: D 239 ASP cc_start: 0.9230 (m-30) cc_final: 0.8858 (p0) REVERT: D 276 TRP cc_start: 0.7954 (m-10) cc_final: 0.7715 (m-10) REVERT: D 316 PHE cc_start: 0.9558 (m-10) cc_final: 0.9333 (m-80) REVERT: D 397 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9278 (tt0) REVERT: D 403 MET cc_start: 0.9445 (mmp) cc_final: 0.9245 (mmm) REVERT: D 439 GLU cc_start: 0.9604 (mm-30) cc_final: 0.9293 (pm20) REVERT: D 483 MET cc_start: 0.8985 (mmt) cc_final: 0.8633 (mmm) REVERT: D 530 ILE cc_start: 0.9552 (pt) cc_final: 0.9276 (tp) REVERT: D 667 MET cc_start: 0.8987 (tpt) cc_final: 0.8708 (tpp) REVERT: D 960 MET cc_start: 0.4258 (ptp) cc_final: 0.3767 (ptp) REVERT: D 1940 CYS cc_start: 0.9700 (m) cc_final: 0.9445 (t) REVERT: D 2153 MET cc_start: 0.9446 (mmm) cc_final: 0.8750 (mmm) REVERT: D 2198 MET cc_start: 0.9424 (mmp) cc_final: 0.9029 (mmp) REVERT: D 2203 MET cc_start: 0.9524 (pmm) cc_final: 0.9282 (pmm) REVERT: D 2213 ASN cc_start: 0.9743 (m110) cc_final: 0.9438 (p0) REVERT: D 2250 MET cc_start: 0.9328 (tpp) cc_final: 0.8937 (tpt) REVERT: D 2256 TYR cc_start: 0.9147 (t80) cc_final: 0.8775 (t80) REVERT: D 2490 MET cc_start: 0.6842 (mmt) cc_final: 0.6062 (mmp) REVERT: D 2502 MET cc_start: 0.9270 (mpp) cc_final: 0.9019 (mpp) REVERT: D 2546 MET cc_start: 0.7318 (mpp) cc_final: 0.6709 (mpp) REVERT: D 2614 ILE cc_start: 0.9029 (tp) cc_final: 0.8789 (tp) REVERT: D 3201 MET cc_start: 0.8341 (tpp) cc_final: 0.7987 (tpp) REVERT: D 3652 MET cc_start: 0.9526 (mmm) cc_final: 0.9249 (mmm) REVERT: D 3703 LEU cc_start: 0.9575 (mt) cc_final: 0.9306 (mt) REVERT: D 3729 MET cc_start: 0.9708 (tpp) cc_final: 0.9317 (tpp) REVERT: D 3758 MET cc_start: 0.9487 (ptp) cc_final: 0.9171 (mpp) REVERT: D 3821 LYS cc_start: 0.9778 (mttm) cc_final: 0.9441 (mmtp) REVERT: D 3932 ASP cc_start: 0.9646 (m-30) cc_final: 0.9399 (m-30) REVERT: D 3992 PHE cc_start: 0.9603 (m-80) cc_final: 0.9374 (m-80) REVERT: D 4044 MET cc_start: 0.9526 (mmm) cc_final: 0.9221 (mmm) REVERT: D 4047 MET cc_start: 0.9312 (tmm) cc_final: 0.9017 (tmm) REVERT: D 4050 GLU cc_start: 0.9383 (tp30) cc_final: 0.9135 (mm-30) REVERT: D 4059 LEU cc_start: 0.9885 (mm) cc_final: 0.9656 (pp) REVERT: D 4147 LEU cc_start: 0.9846 (mt) cc_final: 0.9593 (pp) REVERT: D 4183 ILE cc_start: 0.9834 (OUTLIER) cc_final: 0.9576 (mp) REVERT: D 4187 SER cc_start: 0.9576 (OUTLIER) cc_final: 0.9238 (p) REVERT: D 4190 ILE cc_start: 0.9633 (OUTLIER) cc_final: 0.9244 (mm) REVERT: D 4202 ARG cc_start: 0.8947 (OUTLIER) cc_final: 0.8742 (tpp80) REVERT: D 4207 MET cc_start: 0.9447 (OUTLIER) cc_final: 0.9223 (mmm) REVERT: D 4580 TYR cc_start: 0.8131 (OUTLIER) cc_final: 0.6832 (t80) REVERT: D 4583 SER cc_start: 0.8487 (OUTLIER) cc_final: 0.8142 (t) REVERT: D 4628 VAL cc_start: 0.9204 (OUTLIER) cc_final: 0.8660 (m) REVERT: D 4632 LEU cc_start: 0.8652 (OUTLIER) cc_final: 0.8347 (tt) REVERT: D 4635 SER cc_start: 0.9232 (OUTLIER) cc_final: 0.8839 (p) REVERT: D 4716 TRP cc_start: 0.9390 (OUTLIER) cc_final: 0.7977 (p-90) REVERT: D 4779 LYS cc_start: 0.9533 (OUTLIER) cc_final: 0.9303 (ttmm) REVERT: D 4798 MET cc_start: 0.9484 (mmm) cc_final: 0.8999 (mpp) REVERT: D 4818 MET cc_start: 0.8745 (OUTLIER) cc_final: 0.8158 (tpp) REVERT: D 4868 ASP cc_start: 0.9322 (OUTLIER) cc_final: 0.8979 (p0) REVERT: D 4873 ASP cc_start: 0.9403 (t0) cc_final: 0.9024 (t0) REVERT: D 4880 MET cc_start: 0.9498 (tpp) cc_final: 0.9208 (mpp) REVERT: D 4911 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8777 (pt) REVERT: D 4953 ASP cc_start: 0.9450 (m-30) cc_final: 0.9124 (m-30) REVERT: D 4954 MET cc_start: 0.9224 (OUTLIER) cc_final: 0.8840 (tpt) REVERT: D 5006 GLN cc_start: 0.9344 (OUTLIER) cc_final: 0.8947 (mp10) REVERT: D 5008 SER cc_start: 0.9708 (OUTLIER) cc_final: 0.9477 (p) REVERT: D 5013 MET cc_start: 0.9638 (OUTLIER) cc_final: 0.8382 (mtp) REVERT: D 5018 CYS cc_start: 0.9554 (OUTLIER) cc_final: 0.8771 (t) REVERT: D 5020 ASP cc_start: 0.9638 (m-30) cc_final: 0.9157 (p0) REVERT: D 5030 LYS cc_start: 0.9501 (ttmt) cc_final: 0.9255 (ttmm) REVERT: D 5035 GLN cc_start: 0.9305 (OUTLIER) cc_final: 0.9059 (mp10) outliers start: 534 outliers final: 79 residues processed: 1697 average time/residue: 1.1951 time to fit residues: 3586.9329 Evaluate side-chains 1113 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 945 time to evaluate : 12.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4183 ILE Chi-restraints excluded: chain A residue 4187 SER Chi-restraints excluded: chain A residue 4190 ILE Chi-restraints excluded: chain A residue 4198 SER Chi-restraints excluded: chain A residue 4199 GLU Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4202 ARG Chi-restraints excluded: chain A residue 4207 MET Chi-restraints excluded: chain A residue 4213 SER Chi-restraints excluded: chain A residue 4556 SER Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4585 SER Chi-restraints excluded: chain A residue 4587 PRO Chi-restraints excluded: chain A residue 4628 VAL Chi-restraints excluded: chain A residue 4632 LEU Chi-restraints excluded: chain A residue 4634 GLU Chi-restraints excluded: chain A residue 4635 SER Chi-restraints excluded: chain A residue 4639 MET Chi-restraints excluded: chain A residue 4680 LYS Chi-restraints excluded: chain A residue 4684 ASP Chi-restraints excluded: chain A residue 4696 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4779 LYS Chi-restraints excluded: chain A residue 4818 MET Chi-restraints excluded: chain A residue 4824 ARG Chi-restraints excluded: chain A residue 4825 THR Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4863 TYR Chi-restraints excluded: chain A residue 4868 ASP Chi-restraints excluded: chain A residue 4911 LEU Chi-restraints excluded: chain A residue 4933 GLN Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4955 GLU Chi-restraints excluded: chain A residue 4957 LYS Chi-restraints excluded: chain A residue 5006 GLN Chi-restraints excluded: chain A residue 5008 SER Chi-restraints excluded: chain A residue 5012 LYS Chi-restraints excluded: chain A residue 5013 MET Chi-restraints excluded: chain A residue 5018 CYS Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain A residue 5035 GLN Chi-restraints excluded: chain B residue 4183 ILE Chi-restraints excluded: chain B residue 4187 SER Chi-restraints excluded: chain B residue 4190 ILE Chi-restraints excluded: chain B residue 4198 SER Chi-restraints excluded: chain B residue 4199 GLU Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4202 ARG Chi-restraints excluded: chain B residue 4207 MET Chi-restraints excluded: chain B residue 4213 SER Chi-restraints excluded: chain B residue 4556 SER Chi-restraints excluded: chain B residue 4561 THR Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4583 SER Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4585 SER Chi-restraints excluded: chain B residue 4587 PRO Chi-restraints excluded: chain B residue 4628 VAL Chi-restraints excluded: chain B residue 4632 LEU Chi-restraints excluded: chain B residue 4635 SER Chi-restraints excluded: chain B residue 4639 MET Chi-restraints excluded: chain B residue 4680 LYS Chi-restraints excluded: chain B residue 4696 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4779 LYS Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain B residue 4824 ARG Chi-restraints excluded: chain B residue 4825 THR Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4868 ASP Chi-restraints excluded: chain B residue 4911 LEU Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4957 LYS Chi-restraints excluded: chain B residue 5006 GLN Chi-restraints excluded: chain B residue 5008 SER Chi-restraints excluded: chain B residue 5012 LYS Chi-restraints excluded: chain B residue 5013 MET Chi-restraints excluded: chain B residue 5018 CYS Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain B residue 5035 GLN Chi-restraints excluded: chain C residue 4183 ILE Chi-restraints excluded: chain C residue 4187 SER Chi-restraints excluded: chain C residue 4190 ILE Chi-restraints excluded: chain C residue 4198 SER Chi-restraints excluded: chain C residue 4199 GLU Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4202 ARG Chi-restraints excluded: chain C residue 4207 MET Chi-restraints excluded: chain C residue 4213 SER Chi-restraints excluded: chain C residue 4556 SER Chi-restraints excluded: chain C residue 4561 THR Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4583 SER Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4585 SER Chi-restraints excluded: chain C residue 4587 PRO Chi-restraints excluded: chain C residue 4628 VAL Chi-restraints excluded: chain C residue 4632 LEU Chi-restraints excluded: chain C residue 4635 SER Chi-restraints excluded: chain C residue 4639 MET Chi-restraints excluded: chain C residue 4680 LYS Chi-restraints excluded: chain C residue 4696 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4779 LYS Chi-restraints excluded: chain C residue 4818 MET Chi-restraints excluded: chain C residue 4824 ARG Chi-restraints excluded: chain C residue 4825 THR Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4868 ASP Chi-restraints excluded: chain C residue 4911 LEU Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4957 LYS Chi-restraints excluded: chain C residue 5006 GLN Chi-restraints excluded: chain C residue 5008 SER Chi-restraints excluded: chain C residue 5012 LYS Chi-restraints excluded: chain C residue 5013 MET Chi-restraints excluded: chain C residue 5018 CYS Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain C residue 5035 GLN Chi-restraints excluded: chain D residue 4183 ILE Chi-restraints excluded: chain D residue 4187 SER Chi-restraints excluded: chain D residue 4190 ILE Chi-restraints excluded: chain D residue 4198 SER Chi-restraints excluded: chain D residue 4199 GLU Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4202 ARG Chi-restraints excluded: chain D residue 4207 MET Chi-restraints excluded: chain D residue 4213 SER Chi-restraints excluded: chain D residue 4556 SER Chi-restraints excluded: chain D residue 4561 THR Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4583 SER Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4585 SER Chi-restraints excluded: chain D residue 4587 PRO Chi-restraints excluded: chain D residue 4628 VAL Chi-restraints excluded: chain D residue 4632 LEU Chi-restraints excluded: chain D residue 4635 SER Chi-restraints excluded: chain D residue 4639 MET Chi-restraints excluded: chain D residue 4680 LYS Chi-restraints excluded: chain D residue 4696 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4779 LYS Chi-restraints excluded: chain D residue 4818 MET Chi-restraints excluded: chain D residue 4824 ARG Chi-restraints excluded: chain D residue 4825 THR Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4868 ASP Chi-restraints excluded: chain D residue 4911 LEU Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4957 LYS Chi-restraints excluded: chain D residue 5006 GLN Chi-restraints excluded: chain D residue 5008 SER Chi-restraints excluded: chain D residue 5012 LYS Chi-restraints excluded: chain D residue 5013 MET Chi-restraints excluded: chain D residue 5018 CYS Chi-restraints excluded: chain D residue 5034 ASP Chi-restraints excluded: chain D residue 5035 GLN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 1509 optimal weight: 0.9990 chunk 1355 optimal weight: 10.0000 chunk 751 optimal weight: 7.9990 chunk 462 optimal weight: 9.9990 chunk 914 optimal weight: 10.0000 chunk 724 optimal weight: 30.0000 chunk 1401 optimal weight: 30.0000 chunk 542 optimal weight: 4.9990 chunk 852 optimal weight: 4.9990 chunk 1043 optimal weight: 7.9990 chunk 1623 optimal weight: 30.0000 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 201 ASN ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1952 GLN A2003 GLN A2007 ASN ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2620 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2763 HIS ** A3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3608 GLN A3963 ASN ** A4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A4728 HIS A4857 ASN A4997 ASN A5003 HIS A5031 GLN A5035 GLN ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 201 ASN ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1952 GLN B2003 GLN B2007 ASN ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2620 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2763 HIS ** B3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3608 GLN B3814 GLN B3963 ASN B4857 ASN B4997 ASN B5003 HIS B5031 GLN B5035 GLN ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1952 GLN C2003 GLN C2007 ASN ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2620 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2763 HIS ** C3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C3608 GLN C3814 GLN C3963 ASN C4857 ASN C4997 ASN C5003 HIS C5031 GLN C5035 GLN ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1952 GLN D2003 GLN D2007 ASN ** D2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2620 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2763 HIS ** D3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D3608 GLN D3963 ASN D4857 ASN D4997 ASN D5003 HIS D5031 GLN D5035 GLN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8442 moved from start: 0.1453 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 146280 Z= 0.264 Angle : 0.690 12.321 198164 Z= 0.352 Chirality : 0.043 0.193 21780 Planarity : 0.005 0.060 25756 Dihedral : 7.196 143.097 20027 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 17.26 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.67 % Favored : 96.31 % Rotamer: Outliers : 1.57 % Allowed : 8.75 % Favored : 89.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.06), residues: 17832 helix: 1.01 (0.06), residues: 8656 sheet: -0.21 (0.13), residues: 1640 loop : -0.56 (0.07), residues: 7536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.069 0.002 TRP A2766 HIS 0.007 0.001 HIS A3771 PHE 0.025 0.002 PHE D4991 TYR 0.021 0.002 TYR A3936 ARG 0.017 0.001 ARG A1275 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1174 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 949 time to evaluate : 12.301 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 239 ASP cc_start: 0.9315 (m-30) cc_final: 0.8914 (p0) REVERT: A 439 GLU cc_start: 0.9632 (mm-30) cc_final: 0.9312 (pm20) REVERT: A 483 MET cc_start: 0.9038 (mmt) cc_final: 0.8744 (mmm) REVERT: A 530 ILE cc_start: 0.9544 (pt) cc_final: 0.9280 (tp) REVERT: A 667 MET cc_start: 0.8976 (tpt) cc_final: 0.8758 (tpp) REVERT: A 924 MET cc_start: 0.5941 (ppp) cc_final: 0.5725 (ppp) REVERT: A 1599 MET cc_start: 0.9540 (ptm) cc_final: 0.9189 (tmm) REVERT: A 2153 MET cc_start: 0.9617 (mmm) cc_final: 0.9071 (mmm) REVERT: A 2170 MET cc_start: 0.7392 (tpt) cc_final: 0.6304 (tpt) REVERT: A 2198 MET cc_start: 0.9506 (mmp) cc_final: 0.9272 (mmp) REVERT: A 2203 MET cc_start: 0.9484 (pmm) cc_final: 0.9274 (pmm) REVERT: A 2250 MET cc_start: 0.9521 (tpp) cc_final: 0.8949 (tpt) REVERT: A 2614 ILE cc_start: 0.9170 (tp) cc_final: 0.8909 (pt) REVERT: A 3201 MET cc_start: 0.8312 (tpp) cc_final: 0.7992 (tpp) REVERT: A 3652 MET cc_start: 0.9547 (mmm) cc_final: 0.9318 (mpp) REVERT: A 3729 MET cc_start: 0.9669 (tpp) cc_final: 0.9185 (tpp) REVERT: A 3836 MET cc_start: 0.8924 (OUTLIER) cc_final: 0.8388 (ppp) REVERT: A 3932 ASP cc_start: 0.9705 (m-30) cc_final: 0.9487 (m-30) REVERT: A 3959 LYS cc_start: 0.9695 (tttm) cc_final: 0.9476 (ttmm) REVERT: A 3999 MET cc_start: 0.8980 (mmm) cc_final: 0.8597 (mmm) REVERT: A 4000 MET cc_start: 0.9535 (OUTLIER) cc_final: 0.9163 (pmm) REVERT: A 4044 MET cc_start: 0.9466 (mmm) cc_final: 0.9195 (mmm) REVERT: A 4047 MET cc_start: 0.9192 (tmm) cc_final: 0.8730 (tmm) REVERT: A 4059 LEU cc_start: 0.9874 (mm) cc_final: 0.9601 (pp) REVERT: A 4207 MET cc_start: 0.9447 (OUTLIER) cc_final: 0.9243 (mmm) REVERT: A 4580 TYR cc_start: 0.8387 (OUTLIER) cc_final: 0.7137 (t80) REVERT: A 4628 VAL cc_start: 0.9082 (OUTLIER) cc_final: 0.8841 (m) REVERT: A 4716 TRP cc_start: 0.9400 (OUTLIER) cc_final: 0.8118 (p-90) REVERT: A 4798 MET cc_start: 0.9689 (mmm) cc_final: 0.9069 (mpp) REVERT: A 4818 MET cc_start: 0.8647 (OUTLIER) cc_final: 0.8184 (tpp) REVERT: A 4880 MET cc_start: 0.9474 (tpp) cc_final: 0.9221 (mpp) REVERT: A 4887 MET cc_start: 0.9270 (mmm) cc_final: 0.9041 (mmm) REVERT: A 4933 GLN cc_start: 0.9292 (OUTLIER) cc_final: 0.9037 (mp10) REVERT: A 4955 GLU cc_start: 0.9143 (OUTLIER) cc_final: 0.8932 (mt-10) REVERT: A 4993 MET cc_start: 0.9121 (tpp) cc_final: 0.8643 (tpp) REVERT: A 4997 ASN cc_start: 0.9391 (OUTLIER) cc_final: 0.9144 (p0) REVERT: A 5008 SER cc_start: 0.9724 (OUTLIER) cc_final: 0.9350 (p) REVERT: A 5013 MET cc_start: 0.9640 (mmm) cc_final: 0.7436 (mmm) REVERT: A 5018 CYS cc_start: 0.9467 (OUTLIER) cc_final: 0.7444 (t) REVERT: A 5020 ASP cc_start: 0.9640 (m-30) cc_final: 0.9202 (p0) REVERT: B 196 MET cc_start: 0.9002 (mmp) cc_final: 0.8752 (mpp) REVERT: B 239 ASP cc_start: 0.9295 (m-30) cc_final: 0.8911 (p0) REVERT: B 276 TRP cc_start: 0.7812 (m-10) cc_final: 0.7443 (m-90) REVERT: B 316 PHE cc_start: 0.9601 (m-10) cc_final: 0.9331 (m-80) REVERT: B 439 GLU cc_start: 0.9646 (mm-30) cc_final: 0.9305 (pm20) REVERT: B 483 MET cc_start: 0.9022 (mmt) cc_final: 0.8637 (mmm) REVERT: B 530 ILE cc_start: 0.9558 (pt) cc_final: 0.9314 (tp) REVERT: B 667 MET cc_start: 0.8965 (tpt) cc_final: 0.8712 (tpt) REVERT: B 924 MET cc_start: 0.5422 (ppp) cc_final: 0.5198 (ppp) REVERT: B 1599 MET cc_start: 0.9540 (ptm) cc_final: 0.9321 (tmm) REVERT: B 2153 MET cc_start: 0.9604 (mmm) cc_final: 0.9061 (mmm) REVERT: B 2170 MET cc_start: 0.7446 (tpt) cc_final: 0.6322 (tpt) REVERT: B 2198 MET cc_start: 0.9494 (mmp) cc_final: 0.9261 (mmp) REVERT: B 2203 MET cc_start: 0.9505 (pmm) cc_final: 0.9272 (pmm) REVERT: B 2228 MET cc_start: 0.9324 (ppp) cc_final: 0.9114 (ptm) REVERT: B 2250 MET cc_start: 0.9522 (tpp) cc_final: 0.8938 (tpt) REVERT: B 2614 ILE cc_start: 0.9148 (tp) cc_final: 0.8782 (pt) REVERT: B 3201 MET cc_start: 0.8332 (tpp) cc_final: 0.8011 (tpp) REVERT: B 3266 MET cc_start: 0.3053 (mtt) cc_final: 0.2846 (mtt) REVERT: B 3652 MET cc_start: 0.9561 (mmm) cc_final: 0.9323 (mpp) REVERT: B 3729 MET cc_start: 0.9663 (tpp) cc_final: 0.9203 (tpp) REVERT: B 3932 ASP cc_start: 0.9704 (m-30) cc_final: 0.9483 (m-30) REVERT: B 3959 LYS cc_start: 0.9704 (tttm) cc_final: 0.9484 (ttmm) REVERT: B 3999 MET cc_start: 0.8979 (mmm) cc_final: 0.8650 (mmm) REVERT: B 4044 MET cc_start: 0.9456 (mmm) cc_final: 0.9163 (mmm) REVERT: B 4047 MET cc_start: 0.9201 (tmm) cc_final: 0.8723 (tmm) REVERT: B 4059 LEU cc_start: 0.9878 (mm) cc_final: 0.9647 (pp) REVERT: B 4207 MET cc_start: 0.9413 (OUTLIER) cc_final: 0.9185 (mmm) REVERT: B 4580 TYR cc_start: 0.8417 (OUTLIER) cc_final: 0.7182 (t80) REVERT: B 4628 VAL cc_start: 0.9035 (OUTLIER) cc_final: 0.8812 (m) REVERT: B 4716 TRP cc_start: 0.9399 (OUTLIER) cc_final: 0.8074 (p-90) REVERT: B 4798 MET cc_start: 0.9543 (mmm) cc_final: 0.9007 (mpp) REVERT: B 4818 MET cc_start: 0.8730 (OUTLIER) cc_final: 0.8292 (tpp) REVERT: B 4880 MET cc_start: 0.9437 (tpp) cc_final: 0.9212 (mpp) REVERT: B 4911 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8773 (pt) REVERT: B 4993 MET cc_start: 0.9108 (tpp) cc_final: 0.8651 (tpp) REVERT: B 4997 ASN cc_start: 0.9429 (OUTLIER) cc_final: 0.9186 (p0) REVERT: B 5008 SER cc_start: 0.9718 (OUTLIER) cc_final: 0.9159 (p) REVERT: B 5013 MET cc_start: 0.9585 (mmm) cc_final: 0.8515 (mmm) REVERT: B 5018 CYS cc_start: 0.9495 (OUTLIER) cc_final: 0.7590 (t) REVERT: B 5020 ASP cc_start: 0.9649 (m-30) cc_final: 0.9382 (m-30) REVERT: C 196 MET cc_start: 0.9004 (mmp) cc_final: 0.8753 (mpp) REVERT: C 239 ASP cc_start: 0.9295 (m-30) cc_final: 0.8911 (p0) REVERT: C 276 TRP cc_start: 0.7811 (m-10) cc_final: 0.7442 (m-90) REVERT: C 316 PHE cc_start: 0.9601 (m-10) cc_final: 0.9331 (m-80) REVERT: C 439 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9305 (pm20) REVERT: C 483 MET cc_start: 0.9022 (mmt) cc_final: 0.8637 (mmm) REVERT: C 530 ILE cc_start: 0.9558 (pt) cc_final: 0.9314 (tp) REVERT: C 667 MET cc_start: 0.8965 (tpt) cc_final: 0.8711 (tpt) REVERT: C 924 MET cc_start: 0.5423 (ppp) cc_final: 0.5197 (ppp) REVERT: C 1599 MET cc_start: 0.9540 (ptm) cc_final: 0.9321 (tmm) REVERT: C 2153 MET cc_start: 0.9605 (mmm) cc_final: 0.9061 (mmm) REVERT: C 2170 MET cc_start: 0.7446 (tpt) cc_final: 0.6323 (tpt) REVERT: C 2198 MET cc_start: 0.9494 (mmp) cc_final: 0.9262 (mmp) REVERT: C 2203 MET cc_start: 0.9506 (pmm) cc_final: 0.9273 (pmm) REVERT: C 2228 MET cc_start: 0.9324 (ppp) cc_final: 0.9115 (ptm) REVERT: C 2250 MET cc_start: 0.9522 (tpp) cc_final: 0.8938 (tpt) REVERT: C 2614 ILE cc_start: 0.9148 (tp) cc_final: 0.8782 (pt) REVERT: C 3201 MET cc_start: 0.8332 (tpp) cc_final: 0.8011 (tpp) REVERT: C 3266 MET cc_start: 0.3056 (mtt) cc_final: 0.2849 (mtt) REVERT: C 3652 MET cc_start: 0.9560 (mmm) cc_final: 0.9322 (mpp) REVERT: C 3729 MET cc_start: 0.9663 (tpp) cc_final: 0.9203 (tpp) REVERT: C 3932 ASP cc_start: 0.9704 (m-30) cc_final: 0.9483 (m-30) REVERT: C 3959 LYS cc_start: 0.9704 (tttm) cc_final: 0.9484 (ttmm) REVERT: C 3999 MET cc_start: 0.8979 (mmm) cc_final: 0.8651 (mmm) REVERT: C 4044 MET cc_start: 0.9456 (mmm) cc_final: 0.9163 (mmm) REVERT: C 4047 MET cc_start: 0.9201 (tmm) cc_final: 0.8723 (tmm) REVERT: C 4059 LEU cc_start: 0.9877 (mm) cc_final: 0.9646 (pp) REVERT: C 4207 MET cc_start: 0.9414 (OUTLIER) cc_final: 0.9185 (mmm) REVERT: C 4580 TYR cc_start: 0.8415 (OUTLIER) cc_final: 0.7179 (t80) REVERT: C 4628 VAL cc_start: 0.9037 (OUTLIER) cc_final: 0.8814 (m) REVERT: C 4716 TRP cc_start: 0.9399 (OUTLIER) cc_final: 0.8074 (p-90) REVERT: C 4798 MET cc_start: 0.9542 (mmm) cc_final: 0.9006 (mpp) REVERT: C 4818 MET cc_start: 0.8731 (OUTLIER) cc_final: 0.8293 (tpp) REVERT: C 4880 MET cc_start: 0.9449 (tpp) cc_final: 0.9249 (mpp) REVERT: C 4911 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8770 (pt) REVERT: C 4993 MET cc_start: 0.9108 (tpp) cc_final: 0.8650 (tpp) REVERT: C 4997 ASN cc_start: 0.9429 (OUTLIER) cc_final: 0.9187 (p0) REVERT: C 5008 SER cc_start: 0.9718 (OUTLIER) cc_final: 0.9158 (p) REVERT: C 5013 MET cc_start: 0.9586 (mmm) cc_final: 0.8514 (mmm) REVERT: C 5018 CYS cc_start: 0.9493 (OUTLIER) cc_final: 0.7588 (t) REVERT: C 5020 ASP cc_start: 0.9648 (m-30) cc_final: 0.9383 (m-30) REVERT: D 196 MET cc_start: 0.8999 (mmp) cc_final: 0.8733 (mpp) REVERT: D 239 ASP cc_start: 0.9294 (m-30) cc_final: 0.8911 (p0) REVERT: D 276 TRP cc_start: 0.7813 (m-10) cc_final: 0.7443 (m-90) REVERT: D 316 PHE cc_start: 0.9601 (m-10) cc_final: 0.9331 (m-80) REVERT: D 439 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9304 (pm20) REVERT: D 483 MET cc_start: 0.9015 (mmt) cc_final: 0.8632 (mmm) REVERT: D 530 ILE cc_start: 0.9558 (pt) cc_final: 0.9314 (tp) REVERT: D 667 MET cc_start: 0.8965 (tpt) cc_final: 0.8711 (tpt) REVERT: D 924 MET cc_start: 0.5423 (ppp) cc_final: 0.5200 (ppp) REVERT: D 1599 MET cc_start: 0.9539 (ptm) cc_final: 0.9321 (tmm) REVERT: D 2153 MET cc_start: 0.9604 (mmm) cc_final: 0.9061 (mmm) REVERT: D 2170 MET cc_start: 0.7449 (tpt) cc_final: 0.6325 (tpt) REVERT: D 2198 MET cc_start: 0.9493 (mmp) cc_final: 0.9262 (mmp) REVERT: D 2203 MET cc_start: 0.9506 (pmm) cc_final: 0.9273 (pmm) REVERT: D 2228 MET cc_start: 0.9324 (ppp) cc_final: 0.9115 (ptm) REVERT: D 2250 MET cc_start: 0.9522 (tpp) cc_final: 0.8938 (tpt) REVERT: D 2614 ILE cc_start: 0.9147 (tp) cc_final: 0.8782 (pt) REVERT: D 3201 MET cc_start: 0.8332 (tpp) cc_final: 0.8011 (tpp) REVERT: D 3266 MET cc_start: 0.3053 (mtt) cc_final: 0.2844 (mtt) REVERT: D 3652 MET cc_start: 0.9561 (mmm) cc_final: 0.9323 (mpp) REVERT: D 3729 MET cc_start: 0.9663 (tpp) cc_final: 0.9203 (tpp) REVERT: D 3932 ASP cc_start: 0.9699 (m-30) cc_final: 0.9477 (m-30) REVERT: D 3959 LYS cc_start: 0.9703 (tttm) cc_final: 0.9484 (ttmm) REVERT: D 3999 MET cc_start: 0.8982 (mmm) cc_final: 0.8653 (mmm) REVERT: D 4044 MET cc_start: 0.9456 (mmm) cc_final: 0.9162 (mmm) REVERT: D 4047 MET cc_start: 0.9201 (tmm) cc_final: 0.8723 (tmm) REVERT: D 4059 LEU cc_start: 0.9877 (mm) cc_final: 0.9646 (pp) REVERT: D 4207 MET cc_start: 0.9414 (OUTLIER) cc_final: 0.9185 (mmm) REVERT: D 4578 LEU cc_start: 0.9579 (mt) cc_final: 0.8906 (mm) REVERT: D 4580 TYR cc_start: 0.8395 (OUTLIER) cc_final: 0.7179 (t80) REVERT: D 4628 VAL cc_start: 0.9046 (OUTLIER) cc_final: 0.8820 (m) REVERT: D 4716 TRP cc_start: 0.9399 (OUTLIER) cc_final: 0.8072 (p-90) REVERT: D 4798 MET cc_start: 0.9546 (mmm) cc_final: 0.9007 (mpp) REVERT: D 4818 MET cc_start: 0.8753 (OUTLIER) cc_final: 0.8336 (tpp) REVERT: D 4824 ARG cc_start: 0.8995 (OUTLIER) cc_final: 0.8564 (mtt90) REVERT: D 4880 MET cc_start: 0.9452 (tpp) cc_final: 0.9249 (mpp) REVERT: D 4911 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8771 (pt) REVERT: D 4993 MET cc_start: 0.9106 (tpp) cc_final: 0.8650 (tpp) REVERT: D 4997 ASN cc_start: 0.9429 (OUTLIER) cc_final: 0.9186 (p0) REVERT: D 5008 SER cc_start: 0.9718 (OUTLIER) cc_final: 0.9159 (p) REVERT: D 5013 MET cc_start: 0.9586 (mmm) cc_final: 0.8515 (mmm) REVERT: D 5018 CYS cc_start: 0.9494 (OUTLIER) cc_final: 0.7584 (t) REVERT: D 5020 ASP cc_start: 0.9649 (m-30) cc_final: 0.9384 (m-30) REVERT: E 73 LYS cc_start: 0.8689 (tppt) cc_final: 0.8429 (tppt) REVERT: F 73 LYS cc_start: 0.8687 (tppt) cc_final: 0.8429 (tppt) REVERT: G 73 LYS cc_start: 0.8687 (tppt) cc_final: 0.8430 (tppt) REVERT: H 73 LYS cc_start: 0.8688 (tppt) cc_final: 0.8428 (tppt) outliers start: 225 outliers final: 117 residues processed: 1099 average time/residue: 1.1541 time to fit residues: 2271.9392 Evaluate side-chains 1006 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 849 time to evaluate : 12.193 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 276 TRP Chi-restraints excluded: chain A residue 316 PHE Chi-restraints excluded: chain A residue 516 LYS Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 2294 ASP Chi-restraints excluded: chain A residue 2357 LEU Chi-restraints excluded: chain A residue 3555 ASN Chi-restraints excluded: chain A residue 3836 MET Chi-restraints excluded: chain A residue 4000 MET Chi-restraints excluded: chain A residue 4198 SER Chi-restraints excluded: chain A residue 4199 GLU Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4207 MET Chi-restraints excluded: chain A residue 4213 SER Chi-restraints excluded: chain A residue 4567 LEU Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4585 SER Chi-restraints excluded: chain A residue 4628 VAL Chi-restraints excluded: chain A residue 4695 ASP Chi-restraints excluded: chain A residue 4696 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4743 MET Chi-restraints excluded: chain A residue 4800 LEU Chi-restraints excluded: chain A residue 4818 MET Chi-restraints excluded: chain A residue 4824 ARG Chi-restraints excluded: chain A residue 4825 THR Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4870 ASP Chi-restraints excluded: chain A residue 4933 GLN Chi-restraints excluded: chain A residue 4950 VAL Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4955 GLU Chi-restraints excluded: chain A residue 4971 THR Chi-restraints excluded: chain A residue 4985 LEU Chi-restraints excluded: chain A residue 4992 LEU Chi-restraints excluded: chain A residue 4997 ASN Chi-restraints excluded: chain A residue 5008 SER Chi-restraints excluded: chain A residue 5018 CYS Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain B residue 516 LYS Chi-restraints excluded: chain B residue 961 MET Chi-restraints excluded: chain B residue 2294 ASP Chi-restraints excluded: chain B residue 2357 LEU Chi-restraints excluded: chain B residue 3555 ASN Chi-restraints excluded: chain B residue 4146 LEU Chi-restraints excluded: chain B residue 4198 SER Chi-restraints excluded: chain B residue 4199 GLU Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4207 MET Chi-restraints excluded: chain B residue 4556 SER Chi-restraints excluded: chain B residue 4561 THR Chi-restraints excluded: chain B residue 4567 LEU Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4585 SER Chi-restraints excluded: chain B residue 4628 VAL Chi-restraints excluded: chain B residue 4695 ASP Chi-restraints excluded: chain B residue 4696 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4743 MET Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain B residue 4824 ARG Chi-restraints excluded: chain B residue 4825 THR Chi-restraints excluded: chain B residue 4844 LEU Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4870 ASP Chi-restraints excluded: chain B residue 4911 LEU Chi-restraints excluded: chain B residue 4950 VAL Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4971 THR Chi-restraints excluded: chain B residue 4992 LEU Chi-restraints excluded: chain B residue 4997 ASN Chi-restraints excluded: chain B residue 5008 SER Chi-restraints excluded: chain B residue 5018 CYS Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain C residue 516 LYS Chi-restraints excluded: chain C residue 961 MET Chi-restraints excluded: chain C residue 2294 ASP Chi-restraints excluded: chain C residue 2357 LEU Chi-restraints excluded: chain C residue 3555 ASN Chi-restraints excluded: chain C residue 4146 LEU Chi-restraints excluded: chain C residue 4198 SER Chi-restraints excluded: chain C residue 4199 GLU Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4207 MET Chi-restraints excluded: chain C residue 4556 SER Chi-restraints excluded: chain C residue 4561 THR Chi-restraints excluded: chain C residue 4567 LEU Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4585 SER Chi-restraints excluded: chain C residue 4628 VAL Chi-restraints excluded: chain C residue 4695 ASP Chi-restraints excluded: chain C residue 4696 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4743 MET Chi-restraints excluded: chain C residue 4818 MET Chi-restraints excluded: chain C residue 4824 ARG Chi-restraints excluded: chain C residue 4825 THR Chi-restraints excluded: chain C residue 4844 LEU Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4870 ASP Chi-restraints excluded: chain C residue 4911 LEU Chi-restraints excluded: chain C residue 4950 VAL Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4971 THR Chi-restraints excluded: chain C residue 4992 LEU Chi-restraints excluded: chain C residue 4997 ASN Chi-restraints excluded: chain C residue 5008 SER Chi-restraints excluded: chain C residue 5018 CYS Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain D residue 516 LYS Chi-restraints excluded: chain D residue 961 MET Chi-restraints excluded: chain D residue 2294 ASP Chi-restraints excluded: chain D residue 2357 LEU Chi-restraints excluded: chain D residue 3555 ASN Chi-restraints excluded: chain D residue 4146 LEU Chi-restraints excluded: chain D residue 4198 SER Chi-restraints excluded: chain D residue 4199 GLU Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4207 MET Chi-restraints excluded: chain D residue 4556 SER Chi-restraints excluded: chain D residue 4561 THR Chi-restraints excluded: chain D residue 4567 LEU Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4585 SER Chi-restraints excluded: chain D residue 4628 VAL Chi-restraints excluded: chain D residue 4695 ASP Chi-restraints excluded: chain D residue 4696 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4743 MET Chi-restraints excluded: chain D residue 4818 MET Chi-restraints excluded: chain D residue 4824 ARG Chi-restraints excluded: chain D residue 4825 THR Chi-restraints excluded: chain D residue 4844 LEU Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4870 ASP Chi-restraints excluded: chain D residue 4911 LEU Chi-restraints excluded: chain D residue 4950 VAL Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4971 THR Chi-restraints excluded: chain D residue 4992 LEU Chi-restraints excluded: chain D residue 4997 ASN Chi-restraints excluded: chain D residue 5008 SER Chi-restraints excluded: chain D residue 5018 CYS Chi-restraints excluded: chain D residue 5034 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 902 optimal weight: 40.0000 chunk 503 optimal weight: 7.9990 chunk 1351 optimal weight: 7.9990 chunk 1105 optimal weight: 4.9990 chunk 447 optimal weight: 2.9990 chunk 1626 optimal weight: 20.0000 chunk 1757 optimal weight: 0.2980 chunk 1448 optimal weight: 40.0000 chunk 1613 optimal weight: 50.0000 chunk 554 optimal weight: 30.0000 chunk 1304 optimal weight: 10.0000 overall best weight: 4.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1952 GLN ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2498 HIS ** A2620 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A4949 GLN A4973 HIS A5003 HIS A5015 GLN ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2498 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4949 GLN B4973 HIS B4997 ASN B5003 HIS B5015 GLN ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 201 ASN ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1837 GLN ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C4949 GLN C4973 HIS C5003 HIS C5015 GLN ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 201 ASN ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1837 GLN ** D2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D2498 HIS ** D3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D4949 GLN D5003 HIS D5015 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8450 moved from start: 0.1877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 146280 Z= 0.239 Angle : 0.664 12.884 198164 Z= 0.334 Chirality : 0.042 0.225 21780 Planarity : 0.005 0.055 25756 Dihedral : 6.393 148.167 19831 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 18.81 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.00 % Favored : 95.98 % Rotamer: Outliers : 1.54 % Allowed : 10.26 % Favored : 88.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.06), residues: 17832 helix: 0.98 (0.06), residues: 8672 sheet: -0.35 (0.13), residues: 1704 loop : -0.57 (0.07), residues: 7456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP A2766 HIS 0.008 0.001 HIS A3771 PHE 0.023 0.002 PHE A2973 TYR 0.021 0.002 TYR D2256 ARG 0.012 0.000 ARG C1275 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1091 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 220 poor density : 871 time to evaluate : 12.145 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: A 116 MET cc_start: 0.9055 (mtp) cc_final: 0.8496 (mtp) REVERT: A 227 MET cc_start: 0.9113 (ptp) cc_final: 0.8304 (tpp) REVERT: A 239 ASP cc_start: 0.9353 (m-30) cc_final: 0.8950 (p0) REVERT: A 439 GLU cc_start: 0.9642 (mm-30) cc_final: 0.9313 (pm20) REVERT: A 483 MET cc_start: 0.9023 (mmt) cc_final: 0.8513 (mmm) REVERT: A 667 MET cc_start: 0.8970 (tpt) cc_final: 0.8757 (tpp) REVERT: A 924 MET cc_start: 0.6078 (ppp) cc_final: 0.5866 (ppp) REVERT: A 1573 MET cc_start: 0.7124 (tpt) cc_final: 0.6753 (tpt) REVERT: A 2153 MET cc_start: 0.9627 (mmm) cc_final: 0.9097 (mmm) REVERT: A 2198 MET cc_start: 0.9527 (mmp) cc_final: 0.9316 (mmp) REVERT: A 2203 MET cc_start: 0.9509 (pmm) cc_final: 0.9302 (pmm) REVERT: A 2250 MET cc_start: 0.9507 (tpp) cc_final: 0.8893 (tpt) REVERT: A 2440 MET cc_start: 0.9538 (ppp) cc_final: 0.9309 (ppp) REVERT: A 2502 MET cc_start: 0.9304 (mpp) cc_final: 0.9099 (mpp) REVERT: A 3201 MET cc_start: 0.8401 (tpp) cc_final: 0.8078 (tpp) REVERT: A 3758 MET cc_start: 0.9523 (ptp) cc_final: 0.9179 (mpp) REVERT: A 3836 MET cc_start: 0.8883 (OUTLIER) cc_final: 0.8361 (ppp) REVERT: A 3932 ASP cc_start: 0.9697 (m-30) cc_final: 0.9463 (m-30) REVERT: A 3959 LYS cc_start: 0.9674 (tttm) cc_final: 0.9472 (ttmm) REVERT: A 3999 MET cc_start: 0.9115 (mmm) cc_final: 0.8753 (mmm) REVERT: A 4000 MET cc_start: 0.9595 (OUTLIER) cc_final: 0.9316 (pmm) REVERT: A 4047 MET cc_start: 0.9208 (tmm) cc_final: 0.8969 (tmm) REVERT: A 4207 MET cc_start: 0.9371 (OUTLIER) cc_final: 0.9136 (mmm) REVERT: A 4227 GLU cc_start: 0.8889 (pm20) cc_final: 0.8652 (pp20) REVERT: A 4245 MET cc_start: 0.9250 (mmm) cc_final: 0.9035 (mmm) REVERT: A 4578 LEU cc_start: 0.9548 (mt) cc_final: 0.8598 (tp) REVERT: A 4580 TYR cc_start: 0.8405 (OUTLIER) cc_final: 0.7104 (t80) REVERT: A 4716 TRP cc_start: 0.9421 (OUTLIER) cc_final: 0.8094 (p-90) REVERT: A 4798 MET cc_start: 0.9676 (mmm) cc_final: 0.9006 (mpp) REVERT: A 4818 MET cc_start: 0.8641 (OUTLIER) cc_final: 0.8430 (tpp) REVERT: A 4879 MET cc_start: 0.9305 (tpp) cc_final: 0.8444 (tpp) REVERT: A 4880 MET cc_start: 0.9477 (tpp) cc_final: 0.9198 (mpp) REVERT: A 4887 MET cc_start: 0.9235 (mmm) cc_final: 0.9003 (mmm) REVERT: A 4993 MET cc_start: 0.9129 (tpp) cc_final: 0.8813 (tpp) REVERT: A 5013 MET cc_start: 0.9569 (mmm) cc_final: 0.7442 (mmm) REVERT: A 5018 CYS cc_start: 0.9491 (OUTLIER) cc_final: 0.7489 (t) REVERT: A 5020 ASP cc_start: 0.9665 (m-30) cc_final: 0.9264 (p0) REVERT: B 196 MET cc_start: 0.9023 (mmp) cc_final: 0.8727 (mpp) REVERT: B 202 MET cc_start: 0.9247 (OUTLIER) cc_final: 0.8632 (tpt) REVERT: B 227 MET cc_start: 0.9115 (ptp) cc_final: 0.8304 (tpp) REVERT: B 239 ASP cc_start: 0.9317 (m-30) cc_final: 0.8913 (p0) REVERT: B 439 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9319 (pm20) REVERT: B 483 MET cc_start: 0.9013 (mmt) cc_final: 0.8602 (mmm) REVERT: B 667 MET cc_start: 0.8985 (tpt) cc_final: 0.8727 (tpt) REVERT: B 924 MET cc_start: 0.5596 (ppp) cc_final: 0.5382 (ppp) REVERT: B 960 MET cc_start: 0.5281 (ptt) cc_final: 0.5027 (ptp) REVERT: B 1573 MET cc_start: 0.7462 (tpt) cc_final: 0.7221 (tpp) REVERT: B 2153 MET cc_start: 0.9630 (mmm) cc_final: 0.9123 (mmm) REVERT: B 2170 MET cc_start: 0.7322 (tpt) cc_final: 0.6263 (tpt) REVERT: B 2198 MET cc_start: 0.9523 (mmp) cc_final: 0.9315 (mmp) REVERT: B 2228 MET cc_start: 0.9340 (ppp) cc_final: 0.9132 (ptm) REVERT: B 2250 MET cc_start: 0.9516 (tpp) cc_final: 0.8881 (tpt) REVERT: B 2440 MET cc_start: 0.9538 (ppp) cc_final: 0.9307 (ppp) REVERT: B 2502 MET cc_start: 0.9308 (mpp) cc_final: 0.9069 (mpp) REVERT: B 2614 ILE cc_start: 0.9256 (tp) cc_final: 0.9024 (pt) REVERT: B 2816 MET cc_start: -0.5206 (OUTLIER) cc_final: -0.5428 (ttt) REVERT: B 3201 MET cc_start: 0.8381 (tpp) cc_final: 0.8045 (tpp) REVERT: B 3758 MET cc_start: 0.9507 (ptp) cc_final: 0.9141 (mpp) REVERT: B 3932 ASP cc_start: 0.9695 (m-30) cc_final: 0.9460 (m-30) REVERT: B 3959 LYS cc_start: 0.9682 (tttm) cc_final: 0.9481 (ttmm) REVERT: B 3999 MET cc_start: 0.9170 (mmm) cc_final: 0.8833 (mmm) REVERT: B 4023 MET cc_start: 0.9537 (tmm) cc_final: 0.9205 (tmm) REVERT: B 4047 MET cc_start: 0.9215 (tmm) cc_final: 0.8964 (tmm) REVERT: B 4207 MET cc_start: 0.9352 (OUTLIER) cc_final: 0.9144 (mmm) REVERT: B 4245 MET cc_start: 0.9258 (mmm) cc_final: 0.8727 (mmm) REVERT: B 4578 LEU cc_start: 0.9537 (mt) cc_final: 0.8700 (tp) REVERT: B 4580 TYR cc_start: 0.8452 (OUTLIER) cc_final: 0.7162 (t80) REVERT: B 4634 GLU cc_start: 0.6379 (OUTLIER) cc_final: 0.6015 (pm20) REVERT: B 4681 LEU cc_start: 0.9766 (OUTLIER) cc_final: 0.9490 (mm) REVERT: B 4716 TRP cc_start: 0.9394 (OUTLIER) cc_final: 0.8070 (p-90) REVERT: B 4818 MET cc_start: 0.8535 (OUTLIER) cc_final: 0.8320 (tpp) REVERT: B 4879 MET cc_start: 0.9288 (tpp) cc_final: 0.8121 (tpp) REVERT: B 4880 MET cc_start: 0.9510 (tpp) cc_final: 0.9197 (mpp) REVERT: B 4942 GLU cc_start: 0.9443 (tt0) cc_final: 0.9161 (tp30) REVERT: B 4993 MET cc_start: 0.9080 (tpp) cc_final: 0.8770 (tpp) REVERT: B 5013 MET cc_start: 0.9574 (mmm) cc_final: 0.7342 (mmm) REVERT: B 5018 CYS cc_start: 0.9463 (OUTLIER) cc_final: 0.7422 (t) REVERT: B 5020 ASP cc_start: 0.9669 (m-30) cc_final: 0.9235 (p0) REVERT: C 196 MET cc_start: 0.9026 (mmp) cc_final: 0.8727 (mpp) REVERT: C 202 MET cc_start: 0.9251 (OUTLIER) cc_final: 0.8649 (tpt) REVERT: C 227 MET cc_start: 0.9116 (ptp) cc_final: 0.8305 (tpp) REVERT: C 239 ASP cc_start: 0.9317 (m-30) cc_final: 0.8913 (p0) REVERT: C 439 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9319 (pm20) REVERT: C 483 MET cc_start: 0.9013 (mmt) cc_final: 0.8602 (mmm) REVERT: C 667 MET cc_start: 0.8986 (tpt) cc_final: 0.8728 (tpt) REVERT: C 924 MET cc_start: 0.5596 (ppp) cc_final: 0.5382 (ppp) REVERT: C 960 MET cc_start: 0.5281 (ptt) cc_final: 0.5025 (ptp) REVERT: C 1573 MET cc_start: 0.7462 (tpt) cc_final: 0.7221 (tpp) REVERT: C 2153 MET cc_start: 0.9630 (mmm) cc_final: 0.9123 (mmm) REVERT: C 2170 MET cc_start: 0.7319 (tpt) cc_final: 0.6258 (tpt) REVERT: C 2198 MET cc_start: 0.9523 (mmp) cc_final: 0.9314 (mmp) REVERT: C 2228 MET cc_start: 0.9340 (ppp) cc_final: 0.9130 (ptm) REVERT: C 2250 MET cc_start: 0.9515 (tpp) cc_final: 0.8881 (tpt) REVERT: C 2440 MET cc_start: 0.9538 (ppp) cc_final: 0.9306 (ppp) REVERT: C 2502 MET cc_start: 0.9308 (mpp) cc_final: 0.9068 (mpp) REVERT: C 2614 ILE cc_start: 0.9257 (tp) cc_final: 0.9024 (pt) REVERT: C 2816 MET cc_start: -0.5206 (OUTLIER) cc_final: -0.5429 (ttt) REVERT: C 3201 MET cc_start: 0.8381 (tpp) cc_final: 0.8045 (tpp) REVERT: C 3758 MET cc_start: 0.9506 (ptp) cc_final: 0.9141 (mpp) REVERT: C 3932 ASP cc_start: 0.9695 (m-30) cc_final: 0.9459 (m-30) REVERT: C 3959 LYS cc_start: 0.9681 (tttm) cc_final: 0.9480 (ttmm) REVERT: C 3999 MET cc_start: 0.9170 (mmm) cc_final: 0.8869 (mmm) REVERT: C 4023 MET cc_start: 0.9538 (tmm) cc_final: 0.9205 (tmm) REVERT: C 4047 MET cc_start: 0.9214 (tmm) cc_final: 0.8963 (tmm) REVERT: C 4207 MET cc_start: 0.9351 (OUTLIER) cc_final: 0.9141 (mmm) REVERT: C 4245 MET cc_start: 0.9259 (mmm) cc_final: 0.9046 (mmm) REVERT: C 4578 LEU cc_start: 0.9540 (mt) cc_final: 0.8699 (tp) REVERT: C 4580 TYR cc_start: 0.8445 (OUTLIER) cc_final: 0.7153 (t80) REVERT: C 4634 GLU cc_start: 0.6380 (OUTLIER) cc_final: 0.6014 (pm20) REVERT: C 4681 LEU cc_start: 0.9766 (OUTLIER) cc_final: 0.9490 (mm) REVERT: C 4716 TRP cc_start: 0.9392 (OUTLIER) cc_final: 0.8065 (p-90) REVERT: C 4818 MET cc_start: 0.8536 (OUTLIER) cc_final: 0.8320 (tpp) REVERT: C 4879 MET cc_start: 0.9282 (tpp) cc_final: 0.8325 (tpp) REVERT: C 4880 MET cc_start: 0.9496 (tpp) cc_final: 0.9209 (mpp) REVERT: C 4942 GLU cc_start: 0.9418 (tt0) cc_final: 0.9165 (tp30) REVERT: C 4993 MET cc_start: 0.9103 (tpp) cc_final: 0.8799 (tpp) REVERT: C 5013 MET cc_start: 0.9574 (mmm) cc_final: 0.7338 (mmm) REVERT: C 5018 CYS cc_start: 0.9464 (OUTLIER) cc_final: 0.7422 (t) REVERT: C 5020 ASP cc_start: 0.9668 (m-30) cc_final: 0.9236 (p0) REVERT: D 202 MET cc_start: 0.9251 (OUTLIER) cc_final: 0.8648 (tpt) REVERT: D 239 ASP cc_start: 0.9317 (m-30) cc_final: 0.8913 (p0) REVERT: D 439 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9319 (pm20) REVERT: D 483 MET cc_start: 0.9010 (mmt) cc_final: 0.8600 (mmm) REVERT: D 667 MET cc_start: 0.8986 (tpt) cc_final: 0.8728 (tpt) REVERT: D 924 MET cc_start: 0.5597 (ppp) cc_final: 0.5383 (ppp) REVERT: D 960 MET cc_start: 0.5281 (ptt) cc_final: 0.5025 (ptp) REVERT: D 1573 MET cc_start: 0.7462 (tpt) cc_final: 0.7221 (tpp) REVERT: D 2153 MET cc_start: 0.9630 (mmm) cc_final: 0.9124 (mmm) REVERT: D 2170 MET cc_start: 0.7320 (tpt) cc_final: 0.6262 (tpt) REVERT: D 2198 MET cc_start: 0.9523 (mmp) cc_final: 0.9314 (mmp) REVERT: D 2228 MET cc_start: 0.9341 (ppp) cc_final: 0.9130 (ptm) REVERT: D 2250 MET cc_start: 0.9515 (tpp) cc_final: 0.8882 (tpt) REVERT: D 2440 MET cc_start: 0.9539 (ppp) cc_final: 0.9307 (ppp) REVERT: D 2502 MET cc_start: 0.9306 (mpp) cc_final: 0.9068 (mpp) REVERT: D 2614 ILE cc_start: 0.9256 (tp) cc_final: 0.9024 (pt) REVERT: D 2816 MET cc_start: -0.5205 (OUTLIER) cc_final: -0.5427 (ttt) REVERT: D 3201 MET cc_start: 0.8381 (tpp) cc_final: 0.8044 (tpp) REVERT: D 3758 MET cc_start: 0.9507 (ptp) cc_final: 0.9141 (mpp) REVERT: D 3932 ASP cc_start: 0.9710 (m-30) cc_final: 0.9483 (m-30) REVERT: D 3959 LYS cc_start: 0.9681 (tttm) cc_final: 0.9480 (ttmm) REVERT: D 3999 MET cc_start: 0.9175 (mmm) cc_final: 0.8837 (mmm) REVERT: D 4023 MET cc_start: 0.9538 (tmm) cc_final: 0.9205 (tmm) REVERT: D 4047 MET cc_start: 0.9215 (tmm) cc_final: 0.8963 (tmm) REVERT: D 4207 MET cc_start: 0.9352 (OUTLIER) cc_final: 0.9144 (mmm) REVERT: D 4245 MET cc_start: 0.9258 (mmm) cc_final: 0.8727 (mmm) REVERT: D 4578 LEU cc_start: 0.9541 (mt) cc_final: 0.8701 (tp) REVERT: D 4580 TYR cc_start: 0.8448 (OUTLIER) cc_final: 0.7153 (t80) REVERT: D 4634 GLU cc_start: 0.6374 (OUTLIER) cc_final: 0.6008 (pm20) REVERT: D 4681 LEU cc_start: 0.9767 (OUTLIER) cc_final: 0.9491 (mm) REVERT: D 4716 TRP cc_start: 0.9393 (OUTLIER) cc_final: 0.8069 (p-90) REVERT: D 4818 MET cc_start: 0.8589 (OUTLIER) cc_final: 0.8348 (tpp) REVERT: D 4879 MET cc_start: 0.9282 (tpp) cc_final: 0.8325 (tpp) REVERT: D 4880 MET cc_start: 0.9499 (tpp) cc_final: 0.9213 (mpp) REVERT: D 4993 MET cc_start: 0.9103 (tpp) cc_final: 0.8796 (tpp) REVERT: D 5013 MET cc_start: 0.9575 (mmm) cc_final: 0.7343 (mmm) REVERT: D 5018 CYS cc_start: 0.9465 (OUTLIER) cc_final: 0.7424 (t) REVERT: D 5020 ASP cc_start: 0.9667 (m-30) cc_final: 0.9236 (p0) outliers start: 220 outliers final: 134 residues processed: 1013 average time/residue: 1.1587 time to fit residues: 2112.8652 Evaluate side-chains 1002 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 834 time to evaluate : 11.990 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 202 MET Chi-restraints excluded: chain A residue 276 TRP Chi-restraints excluded: chain A residue 316 PHE Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 516 LYS Chi-restraints excluded: chain A residue 603 LEU Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 2124 LEU Chi-restraints excluded: chain A residue 2294 ASP Chi-restraints excluded: chain A residue 3456 GLN Chi-restraints excluded: chain A residue 3555 ASN Chi-restraints excluded: chain A residue 3836 MET Chi-restraints excluded: chain A residue 3993 LEU Chi-restraints excluded: chain A residue 4000 MET Chi-restraints excluded: chain A residue 4020 GLN Chi-restraints excluded: chain A residue 4146 LEU Chi-restraints excluded: chain A residue 4198 SER Chi-restraints excluded: chain A residue 4199 GLU Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4207 MET Chi-restraints excluded: chain A residue 4567 LEU Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4585 SER Chi-restraints excluded: chain A residue 4651 THR Chi-restraints excluded: chain A residue 4695 ASP Chi-restraints excluded: chain A residue 4696 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4743 MET Chi-restraints excluded: chain A residue 4800 LEU Chi-restraints excluded: chain A residue 4818 MET Chi-restraints excluded: chain A residue 4825 THR Chi-restraints excluded: chain A residue 4844 LEU Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4870 ASP Chi-restraints excluded: chain A residue 4950 VAL Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4971 THR Chi-restraints excluded: chain A residue 4985 LEU Chi-restraints excluded: chain A residue 4992 LEU Chi-restraints excluded: chain A residue 4997 ASN Chi-restraints excluded: chain A residue 5018 CYS Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 516 LYS Chi-restraints excluded: chain B residue 961 MET Chi-restraints excluded: chain B residue 2294 ASP Chi-restraints excluded: chain B residue 2816 MET Chi-restraints excluded: chain B residue 3456 GLN Chi-restraints excluded: chain B residue 3555 ASN Chi-restraints excluded: chain B residue 4020 GLN Chi-restraints excluded: chain B residue 4198 SER Chi-restraints excluded: chain B residue 4199 GLU Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4207 MET Chi-restraints excluded: chain B residue 4561 THR Chi-restraints excluded: chain B residue 4567 LEU Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4585 SER Chi-restraints excluded: chain B residue 4634 GLU Chi-restraints excluded: chain B residue 4681 LEU Chi-restraints excluded: chain B residue 4695 ASP Chi-restraints excluded: chain B residue 4696 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4743 MET Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain B residue 4825 THR Chi-restraints excluded: chain B residue 4844 LEU Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4870 ASP Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4971 THR Chi-restraints excluded: chain B residue 4992 LEU Chi-restraints excluded: chain B residue 4997 ASN Chi-restraints excluded: chain B residue 5018 CYS Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain C residue 202 MET Chi-restraints excluded: chain C residue 397 GLU Chi-restraints excluded: chain C residue 516 LYS Chi-restraints excluded: chain C residue 961 MET Chi-restraints excluded: chain C residue 2294 ASP Chi-restraints excluded: chain C residue 2816 MET Chi-restraints excluded: chain C residue 3456 GLN Chi-restraints excluded: chain C residue 3555 ASN Chi-restraints excluded: chain C residue 4020 GLN Chi-restraints excluded: chain C residue 4198 SER Chi-restraints excluded: chain C residue 4199 GLU Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4207 MET Chi-restraints excluded: chain C residue 4561 THR Chi-restraints excluded: chain C residue 4567 LEU Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4585 SER Chi-restraints excluded: chain C residue 4634 GLU Chi-restraints excluded: chain C residue 4681 LEU Chi-restraints excluded: chain C residue 4695 ASP Chi-restraints excluded: chain C residue 4696 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4743 MET Chi-restraints excluded: chain C residue 4800 LEU Chi-restraints excluded: chain C residue 4818 MET Chi-restraints excluded: chain C residue 4825 THR Chi-restraints excluded: chain C residue 4844 LEU Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4870 ASP Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4971 THR Chi-restraints excluded: chain C residue 4992 LEU Chi-restraints excluded: chain C residue 4997 ASN Chi-restraints excluded: chain C residue 5018 CYS Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain D residue 202 MET Chi-restraints excluded: chain D residue 397 GLU Chi-restraints excluded: chain D residue 516 LYS Chi-restraints excluded: chain D residue 961 MET Chi-restraints excluded: chain D residue 2294 ASP Chi-restraints excluded: chain D residue 2816 MET Chi-restraints excluded: chain D residue 3456 GLN Chi-restraints excluded: chain D residue 3555 ASN Chi-restraints excluded: chain D residue 4020 GLN Chi-restraints excluded: chain D residue 4198 SER Chi-restraints excluded: chain D residue 4199 GLU Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4207 MET Chi-restraints excluded: chain D residue 4561 THR Chi-restraints excluded: chain D residue 4567 LEU Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4585 SER Chi-restraints excluded: chain D residue 4634 GLU Chi-restraints excluded: chain D residue 4681 LEU Chi-restraints excluded: chain D residue 4695 ASP Chi-restraints excluded: chain D residue 4696 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4743 MET Chi-restraints excluded: chain D residue 4800 LEU Chi-restraints excluded: chain D residue 4818 MET Chi-restraints excluded: chain D residue 4825 THR Chi-restraints excluded: chain D residue 4844 LEU Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4870 ASP Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4971 THR Chi-restraints excluded: chain D residue 4992 LEU Chi-restraints excluded: chain D residue 4997 ASN Chi-restraints excluded: chain D residue 5018 CYS Chi-restraints excluded: chain D residue 5034 ASP Chi-restraints excluded: chain E residue 61 GLU Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain F residue 61 GLU Chi-restraints excluded: chain F residue 79 ASP Chi-restraints excluded: chain G residue 61 GLU Chi-restraints excluded: chain G residue 79 ASP Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 79 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 1607 optimal weight: 5.9990 chunk 1222 optimal weight: 10.0000 chunk 844 optimal weight: 0.9990 chunk 180 optimal weight: 7.9990 chunk 776 optimal weight: 0.9990 chunk 1092 optimal weight: 30.0000 chunk 1632 optimal weight: 7.9990 chunk 1728 optimal weight: 1.9990 chunk 852 optimal weight: 8.9990 chunk 1547 optimal weight: 9.9990 chunk 465 optimal weight: 0.1980 overall best weight: 2.0388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1952 GLN A2041 HIS ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2620 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A3851 ASN A4997 ASN ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1952 GLN ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2498 HIS ** B3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3851 ASN B4223 ASN B4997 ASN ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1952 GLN ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C3851 ASN C4223 ASN C4997 ASN ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1952 GLN ** D2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D3214 ASN ** D3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D3851 ASN D4223 ASN D4997 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8430 moved from start: 0.1941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 146280 Z= 0.171 Angle : 0.633 14.573 198164 Z= 0.310 Chirality : 0.041 0.277 21780 Planarity : 0.004 0.054 25756 Dihedral : 6.148 149.273 19791 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 16.44 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.80 % Favored : 96.18 % Rotamer: Outliers : 1.48 % Allowed : 10.96 % Favored : 87.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.06), residues: 17832 helix: 1.10 (0.06), residues: 8672 sheet: -0.27 (0.13), residues: 1740 loop : -0.53 (0.07), residues: 7420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP A2766 HIS 0.008 0.001 HIS A3771 PHE 0.021 0.001 PHE A2973 TYR 0.018 0.001 TYR A1089 ARG 0.009 0.000 ARG C1275 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1098 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 887 time to evaluate : 12.102 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: A 202 MET cc_start: 0.9234 (mmm) cc_final: 0.8583 (tpt) REVERT: A 227 MET cc_start: 0.9099 (ptp) cc_final: 0.8313 (tpp) REVERT: A 239 ASP cc_start: 0.9333 (m-30) cc_final: 0.8942 (p0) REVERT: A 439 GLU cc_start: 0.9637 (mm-30) cc_final: 0.9312 (pm20) REVERT: A 667 MET cc_start: 0.8991 (tpt) cc_final: 0.8786 (tpp) REVERT: A 1573 MET cc_start: 0.7264 (tpt) cc_final: 0.6875 (tpt) REVERT: A 2153 MET cc_start: 0.9630 (mmm) cc_final: 0.9110 (mmm) REVERT: A 2198 MET cc_start: 0.9518 (mmp) cc_final: 0.9316 (mmp) REVERT: A 2203 MET cc_start: 0.9498 (pmm) cc_final: 0.9293 (pmm) REVERT: A 2250 MET cc_start: 0.9498 (tpp) cc_final: 0.8840 (tpt) REVERT: A 2440 MET cc_start: 0.9544 (ppp) cc_final: 0.9325 (ppp) REVERT: A 2502 MET cc_start: 0.9287 (mpp) cc_final: 0.9032 (mpp) REVERT: A 3201 MET cc_start: 0.8364 (tpp) cc_final: 0.8050 (tpp) REVERT: A 3652 MET cc_start: 0.9664 (mpp) cc_final: 0.9389 (mpp) REVERT: A 3700 GLN cc_start: 0.9273 (OUTLIER) cc_final: 0.8852 (mp10) REVERT: A 3729 MET cc_start: 0.9700 (ttp) cc_final: 0.9341 (ptp) REVERT: A 3758 MET cc_start: 0.9501 (ptp) cc_final: 0.9167 (mpp) REVERT: A 3836 MET cc_start: 0.9027 (OUTLIER) cc_final: 0.8535 (ppp) REVERT: A 4000 MET cc_start: 0.9584 (mpp) cc_final: 0.9367 (pmm) REVERT: A 4050 GLU cc_start: 0.9411 (tp30) cc_final: 0.9186 (mm-30) REVERT: A 4180 ARG cc_start: 0.9255 (OUTLIER) cc_final: 0.9023 (ttm110) REVERT: A 4244 GLU cc_start: 0.8948 (tm-30) cc_final: 0.8277 (tm-30) REVERT: A 4245 MET cc_start: 0.9247 (mmm) cc_final: 0.8723 (mmm) REVERT: A 4580 TYR cc_start: 0.8401 (OUTLIER) cc_final: 0.7037 (t80) REVERT: A 4716 TRP cc_start: 0.9419 (OUTLIER) cc_final: 0.8121 (p-90) REVERT: A 4727 LYS cc_start: 0.9500 (OUTLIER) cc_final: 0.9192 (tttt) REVERT: A 4798 MET cc_start: 0.9648 (mmm) cc_final: 0.8937 (mpp) REVERT: A 4818 MET cc_start: 0.8567 (OUTLIER) cc_final: 0.8334 (tpp) REVERT: A 4874 MET cc_start: 0.9151 (mmm) cc_final: 0.8864 (mmm) REVERT: A 4879 MET cc_start: 0.9325 (tpp) cc_final: 0.8458 (tpp) REVERT: A 4880 MET cc_start: 0.9433 (tpp) cc_final: 0.9171 (mpp) REVERT: A 4887 MET cc_start: 0.9161 (mmm) cc_final: 0.8926 (mmm) REVERT: A 4993 MET cc_start: 0.9131 (tpp) cc_final: 0.8523 (tpp) REVERT: A 4997 ASN cc_start: 0.9375 (OUTLIER) cc_final: 0.9040 (p0) REVERT: A 5013 MET cc_start: 0.9585 (mmm) cc_final: 0.7341 (mmm) REVERT: A 5018 CYS cc_start: 0.9478 (OUTLIER) cc_final: 0.7575 (t) REVERT: A 5020 ASP cc_start: 0.9657 (m-30) cc_final: 0.9206 (p0) REVERT: B 202 MET cc_start: 0.9231 (mmm) cc_final: 0.8594 (tpt) REVERT: B 227 MET cc_start: 0.9102 (ptp) cc_final: 0.8314 (tpp) REVERT: B 239 ASP cc_start: 0.9302 (m-30) cc_final: 0.8896 (p0) REVERT: B 439 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9323 (pm20) REVERT: B 530 ILE cc_start: 0.9493 (pt) cc_final: 0.9259 (tp) REVERT: B 667 MET cc_start: 0.8980 (tpt) cc_final: 0.8769 (tpt) REVERT: B 1573 MET cc_start: 0.7488 (tpt) cc_final: 0.7200 (tpp) REVERT: B 1579 MET cc_start: 0.9107 (pmm) cc_final: 0.8884 (pmm) REVERT: B 1601 MET cc_start: 0.9107 (mmm) cc_final: 0.8844 (mmm) REVERT: B 1986 MET cc_start: 0.8241 (pmm) cc_final: 0.7929 (pmm) REVERT: B 2153 MET cc_start: 0.9623 (mmm) cc_final: 0.9126 (mmm) REVERT: B 2170 MET cc_start: 0.7257 (tpt) cc_final: 0.6184 (tpt) REVERT: B 2198 MET cc_start: 0.9544 (mmp) cc_final: 0.9338 (mmp) REVERT: B 2228 MET cc_start: 0.9353 (ppp) cc_final: 0.9101 (ptm) REVERT: B 2250 MET cc_start: 0.9505 (tpp) cc_final: 0.8830 (tpt) REVERT: B 2440 MET cc_start: 0.9544 (ppp) cc_final: 0.9323 (ppp) REVERT: B 2502 MET cc_start: 0.9287 (mpp) cc_final: 0.9030 (mpp) REVERT: B 2614 ILE cc_start: 0.9259 (tp) cc_final: 0.8970 (pt) REVERT: B 3201 MET cc_start: 0.8343 (tpp) cc_final: 0.8019 (tpp) REVERT: B 3652 MET cc_start: 0.9669 (mpp) cc_final: 0.9395 (mpp) REVERT: B 3700 GLN cc_start: 0.9307 (OUTLIER) cc_final: 0.8908 (mp10) REVERT: B 3758 MET cc_start: 0.9486 (ptp) cc_final: 0.9130 (mpp) REVERT: B 4023 MET cc_start: 0.9511 (tmm) cc_final: 0.9174 (tmm) REVERT: B 4047 MET cc_start: 0.9219 (tmm) cc_final: 0.8967 (tmm) REVERT: B 4180 ARG cc_start: 0.9241 (OUTLIER) cc_final: 0.8977 (ttm110) REVERT: B 4244 GLU cc_start: 0.8959 (tm-30) cc_final: 0.8288 (tm-30) REVERT: B 4245 MET cc_start: 0.9261 (mmm) cc_final: 0.8783 (mmm) REVERT: B 4578 LEU cc_start: 0.9504 (mt) cc_final: 0.8649 (tp) REVERT: B 4580 TYR cc_start: 0.8457 (OUTLIER) cc_final: 0.7105 (t80) REVERT: B 4681 LEU cc_start: 0.9772 (OUTLIER) cc_final: 0.9492 (mm) REVERT: B 4716 TRP cc_start: 0.9392 (OUTLIER) cc_final: 0.8078 (p-90) REVERT: B 4818 MET cc_start: 0.8572 (OUTLIER) cc_final: 0.8247 (tpp) REVERT: B 4879 MET cc_start: 0.9349 (tpp) cc_final: 0.8254 (tpp) REVERT: B 4993 MET cc_start: 0.9086 (tpp) cc_final: 0.8615 (tpp) REVERT: B 4997 ASN cc_start: 0.9297 (OUTLIER) cc_final: 0.9038 (p0) REVERT: B 5013 MET cc_start: 0.9582 (mmm) cc_final: 0.7284 (mmm) REVERT: B 5018 CYS cc_start: 0.9468 (OUTLIER) cc_final: 0.7566 (t) REVERT: B 5020 ASP cc_start: 0.9656 (m-30) cc_final: 0.9214 (p0) REVERT: C 202 MET cc_start: 0.9231 (mmm) cc_final: 0.8605 (tpt) REVERT: C 227 MET cc_start: 0.9103 (ptp) cc_final: 0.8314 (tpp) REVERT: C 239 ASP cc_start: 0.9302 (m-30) cc_final: 0.8896 (p0) REVERT: C 439 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9323 (pm20) REVERT: C 530 ILE cc_start: 0.9493 (pt) cc_final: 0.9258 (tp) REVERT: C 667 MET cc_start: 0.8980 (tpt) cc_final: 0.8769 (tpt) REVERT: C 1573 MET cc_start: 0.7486 (tpt) cc_final: 0.7198 (tpp) REVERT: C 1579 MET cc_start: 0.9107 (pmm) cc_final: 0.8884 (pmm) REVERT: C 1601 MET cc_start: 0.9107 (mmm) cc_final: 0.8844 (mmm) REVERT: C 1986 MET cc_start: 0.8242 (pmm) cc_final: 0.7930 (pmm) REVERT: C 2153 MET cc_start: 0.9623 (mmm) cc_final: 0.9126 (mmm) REVERT: C 2170 MET cc_start: 0.7257 (tpt) cc_final: 0.6183 (tpt) REVERT: C 2198 MET cc_start: 0.9543 (mmp) cc_final: 0.9339 (mmp) REVERT: C 2228 MET cc_start: 0.9353 (ppp) cc_final: 0.9101 (ptm) REVERT: C 2250 MET cc_start: 0.9505 (tpp) cc_final: 0.8830 (tpt) REVERT: C 2440 MET cc_start: 0.9544 (ppp) cc_final: 0.9323 (ppp) REVERT: C 2502 MET cc_start: 0.9288 (mpp) cc_final: 0.9030 (mpp) REVERT: C 2614 ILE cc_start: 0.9259 (tp) cc_final: 0.8971 (pt) REVERT: C 3201 MET cc_start: 0.8343 (tpp) cc_final: 0.8020 (tpp) REVERT: C 3652 MET cc_start: 0.9669 (mpp) cc_final: 0.9395 (mpp) REVERT: C 3700 GLN cc_start: 0.9306 (OUTLIER) cc_final: 0.8908 (mp10) REVERT: C 3758 MET cc_start: 0.9485 (ptp) cc_final: 0.9130 (mpp) REVERT: C 3999 MET cc_start: 0.9232 (mmm) cc_final: 0.8994 (mmm) REVERT: C 4001 MET cc_start: 0.9508 (mtm) cc_final: 0.9039 (mmt) REVERT: C 4023 MET cc_start: 0.9513 (tmm) cc_final: 0.9175 (tmm) REVERT: C 4047 MET cc_start: 0.9218 (tmm) cc_final: 0.8968 (tmm) REVERT: C 4180 ARG cc_start: 0.9240 (OUTLIER) cc_final: 0.8977 (ttm110) REVERT: C 4244 GLU cc_start: 0.8959 (tm-30) cc_final: 0.8285 (tm-30) REVERT: C 4245 MET cc_start: 0.9261 (mmm) cc_final: 0.8782 (mmm) REVERT: C 4578 LEU cc_start: 0.9505 (mt) cc_final: 0.8647 (tp) REVERT: C 4580 TYR cc_start: 0.8450 (OUTLIER) cc_final: 0.7100 (t80) REVERT: C 4681 LEU cc_start: 0.9772 (OUTLIER) cc_final: 0.9492 (mm) REVERT: C 4716 TRP cc_start: 0.9390 (OUTLIER) cc_final: 0.8089 (p-90) REVERT: C 4818 MET cc_start: 0.8571 (OUTLIER) cc_final: 0.8246 (tpp) REVERT: C 4879 MET cc_start: 0.9296 (tpp) cc_final: 0.8929 (tpp) REVERT: C 4993 MET cc_start: 0.9134 (tpp) cc_final: 0.8557 (tpp) REVERT: C 4997 ASN cc_start: 0.9409 (OUTLIER) cc_final: 0.9072 (p0) REVERT: C 5013 MET cc_start: 0.9582 (mmm) cc_final: 0.7282 (mmm) REVERT: C 5018 CYS cc_start: 0.9467 (OUTLIER) cc_final: 0.7566 (t) REVERT: C 5020 ASP cc_start: 0.9655 (m-30) cc_final: 0.9214 (p0) REVERT: D 196 MET cc_start: 0.9278 (mmp) cc_final: 0.8761 (mpp) REVERT: D 202 MET cc_start: 0.9232 (mmm) cc_final: 0.8605 (tpt) REVERT: D 239 ASP cc_start: 0.9302 (m-30) cc_final: 0.8896 (p0) REVERT: D 439 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9323 (pm20) REVERT: D 483 MET cc_start: 0.8992 (mmt) cc_final: 0.8570 (mmm) REVERT: D 530 ILE cc_start: 0.9493 (pt) cc_final: 0.9258 (tp) REVERT: D 667 MET cc_start: 0.8979 (tpt) cc_final: 0.8769 (tpt) REVERT: D 1573 MET cc_start: 0.7489 (tpt) cc_final: 0.7199 (tpp) REVERT: D 1579 MET cc_start: 0.9106 (pmm) cc_final: 0.8883 (pmm) REVERT: D 1601 MET cc_start: 0.9107 (mmm) cc_final: 0.8844 (mmm) REVERT: D 1986 MET cc_start: 0.8241 (pmm) cc_final: 0.7929 (pmm) REVERT: D 2153 MET cc_start: 0.9623 (mmm) cc_final: 0.9125 (mmm) REVERT: D 2170 MET cc_start: 0.7256 (tpt) cc_final: 0.6182 (tpt) REVERT: D 2198 MET cc_start: 0.9542 (mmp) cc_final: 0.9339 (mmp) REVERT: D 2228 MET cc_start: 0.9352 (ppp) cc_final: 0.9101 (ptm) REVERT: D 2250 MET cc_start: 0.9504 (tpp) cc_final: 0.8829 (tpt) REVERT: D 2440 MET cc_start: 0.9544 (ppp) cc_final: 0.9323 (ppp) REVERT: D 2502 MET cc_start: 0.9288 (mpp) cc_final: 0.9028 (mpp) REVERT: D 2614 ILE cc_start: 0.9258 (tp) cc_final: 0.8971 (pt) REVERT: D 3201 MET cc_start: 0.8342 (tpp) cc_final: 0.8019 (tpp) REVERT: D 3652 MET cc_start: 0.9669 (mpp) cc_final: 0.9395 (mpp) REVERT: D 3700 GLN cc_start: 0.9311 (OUTLIER) cc_final: 0.8911 (mp10) REVERT: D 3758 MET cc_start: 0.9486 (ptp) cc_final: 0.9130 (mpp) REVERT: D 4023 MET cc_start: 0.9510 (tmm) cc_final: 0.9175 (tmm) REVERT: D 4047 MET cc_start: 0.9220 (tmm) cc_final: 0.8969 (tmm) REVERT: D 4180 ARG cc_start: 0.9244 (OUTLIER) cc_final: 0.8978 (ttm110) REVERT: D 4244 GLU cc_start: 0.8960 (tm-30) cc_final: 0.8288 (tm-30) REVERT: D 4245 MET cc_start: 0.9259 (mmm) cc_final: 0.8779 (mmm) REVERT: D 4578 LEU cc_start: 0.9517 (mt) cc_final: 0.8687 (tp) REVERT: D 4580 TYR cc_start: 0.8451 (OUTLIER) cc_final: 0.7095 (t80) REVERT: D 4681 LEU cc_start: 0.9772 (OUTLIER) cc_final: 0.9493 (mm) REVERT: D 4716 TRP cc_start: 0.9391 (OUTLIER) cc_final: 0.8088 (p-90) REVERT: D 4798 MET cc_start: 0.9660 (tpp) cc_final: 0.8983 (mpp) REVERT: D 4879 MET cc_start: 0.9296 (tpp) cc_final: 0.8927 (tpp) REVERT: D 4993 MET cc_start: 0.9134 (tpp) cc_final: 0.8559 (tpp) REVERT: D 4997 ASN cc_start: 0.9409 (OUTLIER) cc_final: 0.9071 (p0) REVERT: D 5013 MET cc_start: 0.9583 (mmm) cc_final: 0.7288 (mmm) REVERT: D 5018 CYS cc_start: 0.9465 (OUTLIER) cc_final: 0.7568 (t) REVERT: D 5020 ASP cc_start: 0.9654 (m-30) cc_final: 0.9214 (p0) outliers start: 211 outliers final: 123 residues processed: 1033 average time/residue: 1.1598 time to fit residues: 2161.5159 Evaluate side-chains 994 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 155 poor density : 839 time to evaluate : 12.092 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 276 TRP Chi-restraints excluded: chain A residue 316 PHE Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 603 LEU Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 2294 ASP Chi-restraints excluded: chain A residue 3555 ASN Chi-restraints excluded: chain A residue 3700 GLN Chi-restraints excluded: chain A residue 3836 MET Chi-restraints excluded: chain A residue 3993 LEU Chi-restraints excluded: chain A residue 4015 GLU Chi-restraints excluded: chain A residue 4020 GLN Chi-restraints excluded: chain A residue 4180 ARG Chi-restraints excluded: chain A residue 4198 SER Chi-restraints excluded: chain A residue 4199 GLU Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4567 LEU Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4585 SER Chi-restraints excluded: chain A residue 4695 ASP Chi-restraints excluded: chain A residue 4696 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4743 MET Chi-restraints excluded: chain A residue 4818 MET Chi-restraints excluded: chain A residue 4844 LEU Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4870 ASP Chi-restraints excluded: chain A residue 4928 LEU Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4971 THR Chi-restraints excluded: chain A residue 4992 LEU Chi-restraints excluded: chain A residue 4997 ASN Chi-restraints excluded: chain A residue 5018 CYS Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain B residue 316 PHE Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 583 ILE Chi-restraints excluded: chain B residue 961 MET Chi-restraints excluded: chain B residue 2294 ASP Chi-restraints excluded: chain B residue 3555 ASN Chi-restraints excluded: chain B residue 3700 GLN Chi-restraints excluded: chain B residue 4015 GLU Chi-restraints excluded: chain B residue 4020 GLN Chi-restraints excluded: chain B residue 4044 MET Chi-restraints excluded: chain B residue 4146 LEU Chi-restraints excluded: chain B residue 4180 ARG Chi-restraints excluded: chain B residue 4198 SER Chi-restraints excluded: chain B residue 4199 GLU Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4561 THR Chi-restraints excluded: chain B residue 4567 LEU Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4585 SER Chi-restraints excluded: chain B residue 4681 LEU Chi-restraints excluded: chain B residue 4695 ASP Chi-restraints excluded: chain B residue 4696 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4743 MET Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain B residue 4844 LEU Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4870 ASP Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4971 THR Chi-restraints excluded: chain B residue 4992 LEU Chi-restraints excluded: chain B residue 4997 ASN Chi-restraints excluded: chain B residue 5018 CYS Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 397 GLU Chi-restraints excluded: chain C residue 583 ILE Chi-restraints excluded: chain C residue 961 MET Chi-restraints excluded: chain C residue 2294 ASP Chi-restraints excluded: chain C residue 3555 ASN Chi-restraints excluded: chain C residue 3700 GLN Chi-restraints excluded: chain C residue 4015 GLU Chi-restraints excluded: chain C residue 4020 GLN Chi-restraints excluded: chain C residue 4044 MET Chi-restraints excluded: chain C residue 4146 LEU Chi-restraints excluded: chain C residue 4180 ARG Chi-restraints excluded: chain C residue 4198 SER Chi-restraints excluded: chain C residue 4199 GLU Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4561 THR Chi-restraints excluded: chain C residue 4567 LEU Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4585 SER Chi-restraints excluded: chain C residue 4681 LEU Chi-restraints excluded: chain C residue 4695 ASP Chi-restraints excluded: chain C residue 4696 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4743 MET Chi-restraints excluded: chain C residue 4800 LEU Chi-restraints excluded: chain C residue 4818 MET Chi-restraints excluded: chain C residue 4844 LEU Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4870 ASP Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4971 THR Chi-restraints excluded: chain C residue 4992 LEU Chi-restraints excluded: chain C residue 4997 ASN Chi-restraints excluded: chain C residue 5018 CYS Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain D residue 316 PHE Chi-restraints excluded: chain D residue 397 GLU Chi-restraints excluded: chain D residue 583 ILE Chi-restraints excluded: chain D residue 961 MET Chi-restraints excluded: chain D residue 2294 ASP Chi-restraints excluded: chain D residue 3555 ASN Chi-restraints excluded: chain D residue 3700 GLN Chi-restraints excluded: chain D residue 4015 GLU Chi-restraints excluded: chain D residue 4020 GLN Chi-restraints excluded: chain D residue 4044 MET Chi-restraints excluded: chain D residue 4146 LEU Chi-restraints excluded: chain D residue 4180 ARG Chi-restraints excluded: chain D residue 4198 SER Chi-restraints excluded: chain D residue 4199 GLU Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4561 THR Chi-restraints excluded: chain D residue 4567 LEU Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4585 SER Chi-restraints excluded: chain D residue 4681 LEU Chi-restraints excluded: chain D residue 4695 ASP Chi-restraints excluded: chain D residue 4696 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4743 MET Chi-restraints excluded: chain D residue 4800 LEU Chi-restraints excluded: chain D residue 4844 LEU Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4870 ASP Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4971 THR Chi-restraints excluded: chain D residue 4992 LEU Chi-restraints excluded: chain D residue 4997 ASN Chi-restraints excluded: chain D residue 5018 CYS Chi-restraints excluded: chain D residue 5034 ASP Chi-restraints excluded: chain E residue 61 GLU Chi-restraints excluded: chain F residue 61 GLU Chi-restraints excluded: chain G residue 61 GLU Chi-restraints excluded: chain H residue 61 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 1439 optimal weight: 9.9990 chunk 981 optimal weight: 30.0000 chunk 25 optimal weight: 20.0000 chunk 1286 optimal weight: 10.0000 chunk 713 optimal weight: 40.0000 chunk 1474 optimal weight: 5.9990 chunk 1194 optimal weight: 0.4980 chunk 2 optimal weight: 40.0000 chunk 882 optimal weight: 8.9990 chunk 1551 optimal weight: 7.9990 chunk 436 optimal weight: 10.0000 overall best weight: 6.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1837 GLN ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2620 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A3814 GLN A3851 ASN A4204 GLN ** A5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 624 ASN ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1837 GLN B1952 GLN B2041 HIS ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3851 ASN B4204 GLN ** B4997 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 624 ASN ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1952 GLN C2041 HIS ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2498 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C3851 ASN C4204 GLN C4832 HIS ** C5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 624 ASN ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1952 GLN D2041 HIS ** D2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D3814 GLN D3851 ASN D4204 GLN ** D5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8477 moved from start: 0.2444 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.083 146280 Z= 0.302 Angle : 0.698 14.460 198164 Z= 0.352 Chirality : 0.042 0.275 21780 Planarity : 0.005 0.056 25756 Dihedral : 6.160 152.194 19772 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 22.86 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.78 % Favored : 95.20 % Rotamer: Outliers : 1.61 % Allowed : 11.98 % Favored : 86.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.06), residues: 17832 helix: 0.84 (0.06), residues: 8768 sheet: -0.30 (0.13), residues: 1656 loop : -0.63 (0.07), residues: 7408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP D2766 HIS 0.010 0.001 HIS C4832 PHE 0.029 0.002 PHE A2973 TYR 0.021 0.002 TYR A2256 ARG 0.008 0.001 ARG C1275 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1045 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 231 poor density : 814 time to evaluate : 12.241 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 116 MET cc_start: 0.8939 (mtp) cc_final: 0.8478 (mtp) REVERT: A 239 ASP cc_start: 0.9473 (m-30) cc_final: 0.9097 (p0) REVERT: A 439 GLU cc_start: 0.9673 (mm-30) cc_final: 0.9339 (pm20) REVERT: A 667 MET cc_start: 0.8963 (tpt) cc_final: 0.8638 (tpt) REVERT: A 924 MET cc_start: 0.6263 (ppp) cc_final: 0.6061 (ppp) REVERT: A 1573 MET cc_start: 0.7365 (tpt) cc_final: 0.7019 (tpt) REVERT: A 2153 MET cc_start: 0.9637 (mmm) cc_final: 0.9109 (mmm) REVERT: A 2203 MET cc_start: 0.9504 (pmm) cc_final: 0.9292 (pmm) REVERT: A 2250 MET cc_start: 0.9521 (tpp) cc_final: 0.8866 (tpt) REVERT: A 2440 MET cc_start: 0.9544 (ppp) cc_final: 0.9326 (ppp) REVERT: A 2502 MET cc_start: 0.9357 (mpp) cc_final: 0.9084 (mpp) REVERT: A 3038 MET cc_start: 0.6381 (ppp) cc_final: 0.6141 (ppp) REVERT: A 3201 MET cc_start: 0.8426 (tpp) cc_final: 0.8106 (tpp) REVERT: A 3437 MET cc_start: 0.9108 (ptm) cc_final: 0.8293 (ppp) REVERT: A 3652 MET cc_start: 0.9686 (mpp) cc_final: 0.9444 (mpp) REVERT: A 3700 GLN cc_start: 0.9248 (OUTLIER) cc_final: 0.8840 (mp10) REVERT: A 3758 MET cc_start: 0.9512 (ptp) cc_final: 0.9198 (mpp) REVERT: A 3798 LEU cc_start: 0.9779 (mp) cc_final: 0.9510 (tp) REVERT: A 3836 MET cc_start: 0.9007 (OUTLIER) cc_final: 0.8519 (ppp) REVERT: A 3999 MET cc_start: 0.9008 (mmm) cc_final: 0.8745 (mmm) REVERT: A 4000 MET cc_start: 0.9598 (mpp) cc_final: 0.9394 (pmm) REVERT: A 4180 ARG cc_start: 0.9296 (OUTLIER) cc_final: 0.9035 (ttm110) REVERT: A 4207 MET cc_start: 0.9069 (mmm) cc_final: 0.8796 (mmm) REVERT: A 4245 MET cc_start: 0.9221 (mmm) cc_final: 0.8727 (mmm) REVERT: A 4578 LEU cc_start: 0.9411 (mt) cc_final: 0.9035 (tp) REVERT: A 4580 TYR cc_start: 0.8562 (OUTLIER) cc_final: 0.7236 (t80) REVERT: A 4716 TRP cc_start: 0.9420 (OUTLIER) cc_final: 0.8384 (p-90) REVERT: A 4727 LYS cc_start: 0.9479 (OUTLIER) cc_final: 0.9172 (tttt) REVERT: A 4798 MET cc_start: 0.9690 (mmm) cc_final: 0.9009 (mpp) REVERT: A 4879 MET cc_start: 0.9424 (tpp) cc_final: 0.8758 (tpp) REVERT: A 4880 MET cc_start: 0.9454 (tpp) cc_final: 0.9119 (mpp) REVERT: A 4887 MET cc_start: 0.9255 (mmm) cc_final: 0.9000 (mmm) REVERT: A 4933 GLN cc_start: 0.9410 (OUTLIER) cc_final: 0.9065 (mp10) REVERT: A 4993 MET cc_start: 0.9297 (tpp) cc_final: 0.8872 (tpp) REVERT: A 5013 MET cc_start: 0.9573 (mmm) cc_final: 0.7294 (mmm) REVERT: A 5018 CYS cc_start: 0.9559 (OUTLIER) cc_final: 0.7737 (t) REVERT: A 5020 ASP cc_start: 0.9675 (m-30) cc_final: 0.9194 (p0) REVERT: B 116 MET cc_start: 0.9034 (mtp) cc_final: 0.8664 (mtp) REVERT: B 196 MET cc_start: 0.9137 (mmp) cc_final: 0.8579 (mpp) REVERT: B 239 ASP cc_start: 0.9422 (m-30) cc_final: 0.9026 (p0) REVERT: B 439 GLU cc_start: 0.9676 (mm-30) cc_final: 0.9346 (pm20) REVERT: B 667 MET cc_start: 0.8929 (tpt) cc_final: 0.8575 (tpt) REVERT: B 2153 MET cc_start: 0.9633 (mmm) cc_final: 0.9129 (mmm) REVERT: B 2250 MET cc_start: 0.9535 (tpp) cc_final: 0.8859 (tpt) REVERT: B 2440 MET cc_start: 0.9550 (ppp) cc_final: 0.9330 (ppp) REVERT: B 2490 MET cc_start: 0.8572 (mmt) cc_final: 0.8331 (mmm) REVERT: B 2502 MET cc_start: 0.9344 (mpp) cc_final: 0.9069 (mpp) REVERT: B 3201 MET cc_start: 0.8431 (tpp) cc_final: 0.8113 (tpp) REVERT: B 3652 MET cc_start: 0.9686 (mpp) cc_final: 0.9451 (mpp) REVERT: B 3700 GLN cc_start: 0.9232 (OUTLIER) cc_final: 0.8803 (mp10) REVERT: B 3758 MET cc_start: 0.9516 (ptp) cc_final: 0.9145 (mpp) REVERT: B 3798 LEU cc_start: 0.9770 (mp) cc_final: 0.9516 (tp) REVERT: B 4023 MET cc_start: 0.9535 (tmm) cc_final: 0.9025 (tmm) REVERT: B 4047 MET cc_start: 0.9204 (tmm) cc_final: 0.8952 (tmm) REVERT: B 4207 MET cc_start: 0.8991 (mmm) cc_final: 0.8701 (mmm) REVERT: B 4245 MET cc_start: 0.9192 (mmm) cc_final: 0.8652 (mmm) REVERT: B 4578 LEU cc_start: 0.9472 (mt) cc_final: 0.9221 (tp) REVERT: B 4580 TYR cc_start: 0.8606 (OUTLIER) cc_final: 0.7255 (t80) REVERT: B 4681 LEU cc_start: 0.9750 (OUTLIER) cc_final: 0.9494 (mm) REVERT: B 4716 TRP cc_start: 0.9418 (OUTLIER) cc_final: 0.8228 (p-90) REVERT: B 4798 MET cc_start: 0.9667 (tpp) cc_final: 0.8997 (mpp) REVERT: B 4879 MET cc_start: 0.9342 (tpp) cc_final: 0.8614 (tpp) REVERT: B 4880 MET cc_start: 0.8664 (mpp) cc_final: 0.8422 (mpp) REVERT: B 4942 GLU cc_start: 0.9437 (tt0) cc_final: 0.9156 (tp30) REVERT: B 4993 MET cc_start: 0.9141 (tpp) cc_final: 0.8454 (tpp) REVERT: B 4997 ASN cc_start: 0.9295 (OUTLIER) cc_final: 0.8956 (p0) REVERT: B 5013 MET cc_start: 0.9570 (mmm) cc_final: 0.7292 (mmm) REVERT: B 5018 CYS cc_start: 0.9544 (OUTLIER) cc_final: 0.7686 (t) REVERT: B 5020 ASP cc_start: 0.9680 (m-30) cc_final: 0.9190 (p0) REVERT: C 116 MET cc_start: 0.9033 (mtp) cc_final: 0.8664 (mtp) REVERT: C 196 MET cc_start: 0.9173 (mmp) cc_final: 0.8640 (mpp) REVERT: C 239 ASP cc_start: 0.9422 (m-30) cc_final: 0.9026 (p0) REVERT: C 439 GLU cc_start: 0.9677 (mm-30) cc_final: 0.9346 (pm20) REVERT: C 667 MET cc_start: 0.8931 (tpt) cc_final: 0.8576 (tpt) REVERT: C 2153 MET cc_start: 0.9633 (mmm) cc_final: 0.9129 (mmm) REVERT: C 2250 MET cc_start: 0.9535 (tpp) cc_final: 0.8859 (tpt) REVERT: C 2440 MET cc_start: 0.9551 (ppp) cc_final: 0.9330 (ppp) REVERT: C 2490 MET cc_start: 0.8573 (mmt) cc_final: 0.8333 (mmm) REVERT: C 2502 MET cc_start: 0.9342 (mpp) cc_final: 0.9068 (mpp) REVERT: C 3201 MET cc_start: 0.8433 (tpp) cc_final: 0.8114 (tpp) REVERT: C 3652 MET cc_start: 0.9685 (mpp) cc_final: 0.9451 (mpp) REVERT: C 3700 GLN cc_start: 0.9231 (OUTLIER) cc_final: 0.8804 (mp10) REVERT: C 3758 MET cc_start: 0.9515 (ptp) cc_final: 0.9144 (mpp) REVERT: C 3798 LEU cc_start: 0.9770 (mp) cc_final: 0.9516 (tp) REVERT: C 4023 MET cc_start: 0.9534 (tmm) cc_final: 0.9024 (tmm) REVERT: C 4047 MET cc_start: 0.9198 (tmm) cc_final: 0.8951 (tmm) REVERT: C 4207 MET cc_start: 0.8989 (mmm) cc_final: 0.8702 (mmm) REVERT: C 4245 MET cc_start: 0.9193 (mmm) cc_final: 0.8652 (mmm) REVERT: C 4578 LEU cc_start: 0.9473 (mt) cc_final: 0.9220 (tp) REVERT: C 4580 TYR cc_start: 0.8599 (OUTLIER) cc_final: 0.7251 (t80) REVERT: C 4681 LEU cc_start: 0.9750 (OUTLIER) cc_final: 0.9494 (mm) REVERT: C 4716 TRP cc_start: 0.9414 (OUTLIER) cc_final: 0.8267 (p-90) REVERT: C 4798 MET cc_start: 0.9665 (tpp) cc_final: 0.8996 (mpp) REVERT: C 4993 MET cc_start: 0.9279 (tpp) cc_final: 0.8858 (tpp) REVERT: C 5013 MET cc_start: 0.9571 (mmm) cc_final: 0.7292 (mmm) REVERT: C 5018 CYS cc_start: 0.9545 (OUTLIER) cc_final: 0.7683 (t) REVERT: C 5020 ASP cc_start: 0.9680 (m-30) cc_final: 0.9189 (p0) REVERT: D 116 MET cc_start: 0.9046 (mtp) cc_final: 0.8678 (mtp) REVERT: D 196 MET cc_start: 0.9150 (mmp) cc_final: 0.8594 (mpp) REVERT: D 239 ASP cc_start: 0.9422 (m-30) cc_final: 0.9027 (p0) REVERT: D 439 GLU cc_start: 0.9676 (mm-30) cc_final: 0.9346 (pm20) REVERT: D 667 MET cc_start: 0.8931 (tpt) cc_final: 0.8577 (tpt) REVERT: D 2153 MET cc_start: 0.9633 (mmm) cc_final: 0.9129 (mmm) REVERT: D 2250 MET cc_start: 0.9535 (tpp) cc_final: 0.8859 (tpt) REVERT: D 2440 MET cc_start: 0.9551 (ppp) cc_final: 0.9331 (ppp) REVERT: D 2490 MET cc_start: 0.8570 (mmt) cc_final: 0.8330 (mmm) REVERT: D 2502 MET cc_start: 0.9343 (mpp) cc_final: 0.9069 (mpp) REVERT: D 3201 MET cc_start: 0.8446 (tpp) cc_final: 0.8116 (tpp) REVERT: D 3652 MET cc_start: 0.9685 (mpp) cc_final: 0.9451 (mpp) REVERT: D 3700 GLN cc_start: 0.9233 (OUTLIER) cc_final: 0.8804 (mp10) REVERT: D 3758 MET cc_start: 0.9516 (ptp) cc_final: 0.9144 (mpp) REVERT: D 3798 LEU cc_start: 0.9770 (mp) cc_final: 0.9516 (tp) REVERT: D 4023 MET cc_start: 0.9533 (tmm) cc_final: 0.9025 (tmm) REVERT: D 4047 MET cc_start: 0.9205 (tmm) cc_final: 0.8953 (tmm) REVERT: D 4207 MET cc_start: 0.8990 (mmm) cc_final: 0.8701 (mmm) REVERT: D 4245 MET cc_start: 0.9191 (mmm) cc_final: 0.8649 (mmm) REVERT: D 4578 LEU cc_start: 0.9558 (mt) cc_final: 0.8779 (tp) REVERT: D 4580 TYR cc_start: 0.8637 (OUTLIER) cc_final: 0.7199 (t80) REVERT: D 4681 LEU cc_start: 0.9751 (OUTLIER) cc_final: 0.9495 (mm) REVERT: D 4716 TRP cc_start: 0.9414 (OUTLIER) cc_final: 0.8266 (p-90) REVERT: D 4798 MET cc_start: 0.9673 (tpp) cc_final: 0.9019 (mpp) REVERT: D 4993 MET cc_start: 0.9281 (tpp) cc_final: 0.8858 (tpp) REVERT: D 5013 MET cc_start: 0.9571 (mmm) cc_final: 0.7300 (mmm) REVERT: D 5018 CYS cc_start: 0.9545 (OUTLIER) cc_final: 0.7690 (t) REVERT: D 5020 ASP cc_start: 0.9681 (m-30) cc_final: 0.9191 (p0) outliers start: 231 outliers final: 140 residues processed: 967 average time/residue: 1.2597 time to fit residues: 2225.1290 Evaluate side-chains 957 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 793 time to evaluate : 12.588 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 202 MET Chi-restraints excluded: chain A residue 276 TRP Chi-restraints excluded: chain A residue 316 PHE Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 583 ILE Chi-restraints excluded: chain A residue 603 LEU Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 1512 THR Chi-restraints excluded: chain A residue 2294 ASP Chi-restraints excluded: chain A residue 3555 ASN Chi-restraints excluded: chain A residue 3700 GLN Chi-restraints excluded: chain A residue 3836 MET Chi-restraints excluded: chain A residue 3993 LEU Chi-restraints excluded: chain A residue 4020 GLN Chi-restraints excluded: chain A residue 4146 LEU Chi-restraints excluded: chain A residue 4157 ASP Chi-restraints excluded: chain A residue 4180 ARG Chi-restraints excluded: chain A residue 4198 SER Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4651 THR Chi-restraints excluded: chain A residue 4695 ASP Chi-restraints excluded: chain A residue 4696 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4743 MET Chi-restraints excluded: chain A residue 4800 LEU Chi-restraints excluded: chain A residue 4844 LEU Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4853 VAL Chi-restraints excluded: chain A residue 4870 ASP Chi-restraints excluded: chain A residue 4924 VAL Chi-restraints excluded: chain A residue 4928 LEU Chi-restraints excluded: chain A residue 4933 GLN Chi-restraints excluded: chain A residue 4950 VAL Chi-restraints excluded: chain A residue 4952 GLU Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4971 THR Chi-restraints excluded: chain A residue 4992 LEU Chi-restraints excluded: chain A residue 5018 CYS Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 276 TRP Chi-restraints excluded: chain B residue 316 PHE Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 583 ILE Chi-restraints excluded: chain B residue 961 MET Chi-restraints excluded: chain B residue 2294 ASP Chi-restraints excluded: chain B residue 3555 ASN Chi-restraints excluded: chain B residue 3700 GLN Chi-restraints excluded: chain B residue 3993 LEU Chi-restraints excluded: chain B residue 4020 GLN Chi-restraints excluded: chain B residue 4044 MET Chi-restraints excluded: chain B residue 4146 LEU Chi-restraints excluded: chain B residue 4198 SER Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4561 THR Chi-restraints excluded: chain B residue 4567 LEU Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4585 SER Chi-restraints excluded: chain B residue 4681 LEU Chi-restraints excluded: chain B residue 4695 ASP Chi-restraints excluded: chain B residue 4696 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4743 MET Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4844 LEU Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4853 VAL Chi-restraints excluded: chain B residue 4870 ASP Chi-restraints excluded: chain B residue 4924 VAL Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4971 THR Chi-restraints excluded: chain B residue 4992 LEU Chi-restraints excluded: chain B residue 4997 ASN Chi-restraints excluded: chain B residue 5018 CYS Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain C residue 202 MET Chi-restraints excluded: chain C residue 276 TRP Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 397 GLU Chi-restraints excluded: chain C residue 583 ILE Chi-restraints excluded: chain C residue 961 MET Chi-restraints excluded: chain C residue 2294 ASP Chi-restraints excluded: chain C residue 3555 ASN Chi-restraints excluded: chain C residue 3700 GLN Chi-restraints excluded: chain C residue 3993 LEU Chi-restraints excluded: chain C residue 4020 GLN Chi-restraints excluded: chain C residue 4044 MET Chi-restraints excluded: chain C residue 4146 LEU Chi-restraints excluded: chain C residue 4198 SER Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4561 THR Chi-restraints excluded: chain C residue 4567 LEU Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4681 LEU Chi-restraints excluded: chain C residue 4695 ASP Chi-restraints excluded: chain C residue 4696 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4743 MET Chi-restraints excluded: chain C residue 4800 LEU Chi-restraints excluded: chain C residue 4844 LEU Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4853 VAL Chi-restraints excluded: chain C residue 4870 ASP Chi-restraints excluded: chain C residue 4924 VAL Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4971 THR Chi-restraints excluded: chain C residue 4992 LEU Chi-restraints excluded: chain C residue 5018 CYS Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain D residue 202 MET Chi-restraints excluded: chain D residue 276 TRP Chi-restraints excluded: chain D residue 316 PHE Chi-restraints excluded: chain D residue 397 GLU Chi-restraints excluded: chain D residue 583 ILE Chi-restraints excluded: chain D residue 961 MET Chi-restraints excluded: chain D residue 2294 ASP Chi-restraints excluded: chain D residue 3555 ASN Chi-restraints excluded: chain D residue 3700 GLN Chi-restraints excluded: chain D residue 3993 LEU Chi-restraints excluded: chain D residue 4020 GLN Chi-restraints excluded: chain D residue 4044 MET Chi-restraints excluded: chain D residue 4146 LEU Chi-restraints excluded: chain D residue 4198 SER Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4561 THR Chi-restraints excluded: chain D residue 4567 LEU Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4585 SER Chi-restraints excluded: chain D residue 4681 LEU Chi-restraints excluded: chain D residue 4695 ASP Chi-restraints excluded: chain D residue 4696 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4743 MET Chi-restraints excluded: chain D residue 4800 LEU Chi-restraints excluded: chain D residue 4844 LEU Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4853 VAL Chi-restraints excluded: chain D residue 4870 ASP Chi-restraints excluded: chain D residue 4924 VAL Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4971 THR Chi-restraints excluded: chain D residue 4992 LEU Chi-restraints excluded: chain D residue 5018 CYS Chi-restraints excluded: chain D residue 5034 ASP Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain F residue 61 GLU Chi-restraints excluded: chain F residue 79 ASP Chi-restraints excluded: chain G residue 61 GLU Chi-restraints excluded: chain G residue 79 ASP Chi-restraints excluded: chain H residue 79 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 581 optimal weight: 7.9990 chunk 1556 optimal weight: 7.9990 chunk 341 optimal weight: 5.9990 chunk 1014 optimal weight: 7.9990 chunk 426 optimal weight: 0.9980 chunk 1729 optimal weight: 0.9990 chunk 1436 optimal weight: 0.8980 chunk 800 optimal weight: 6.9990 chunk 143 optimal weight: 9.9990 chunk 572 optimal weight: 7.9990 chunk 908 optimal weight: 10.0000 overall best weight: 3.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1952 GLN ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2924 GLN ** A3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A3851 ASN ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2247 GLN ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2924 GLN ** B3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4997 ASN ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1052 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2247 GLN ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2924 GLN ** C3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2247 GLN ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D2924 GLN ** D3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 87 HIS F 87 HIS G 87 HIS H 87 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8450 moved from start: 0.2456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 146280 Z= 0.196 Angle : 0.659 13.533 198164 Z= 0.323 Chirality : 0.042 0.324 21780 Planarity : 0.004 0.057 25756 Dihedral : 5.987 154.351 19749 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 19.33 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.34 % Favored : 95.64 % Rotamer: Outliers : 1.34 % Allowed : 12.70 % Favored : 85.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.06), residues: 17832 helix: 0.99 (0.06), residues: 8720 sheet: -0.29 (0.13), residues: 1664 loop : -0.59 (0.07), residues: 7448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP D2766 HIS 0.008 0.001 HIS D3771 PHE 0.028 0.001 PHE A2973 TYR 0.019 0.001 TYR A1089 ARG 0.006 0.000 ARG C1275 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1019 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 831 time to evaluate : 12.316 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 116 MET cc_start: 0.8912 (mtp) cc_final: 0.8531 (mtp) REVERT: A 179 TYR cc_start: 0.9403 (m-80) cc_final: 0.8938 (m-80) REVERT: A 439 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9296 (pm20) REVERT: A 483 MET cc_start: 0.8864 (mmt) cc_final: 0.8523 (mmp) REVERT: A 667 MET cc_start: 0.8987 (tpt) cc_final: 0.8774 (tpp) REVERT: A 924 MET cc_start: 0.6140 (ppp) cc_final: 0.5916 (ppp) REVERT: A 1573 MET cc_start: 0.7348 (tpt) cc_final: 0.6984 (tpt) REVERT: A 2153 MET cc_start: 0.9633 (mmm) cc_final: 0.9129 (mmm) REVERT: A 2250 MET cc_start: 0.9493 (tpp) cc_final: 0.8830 (tpt) REVERT: A 2440 MET cc_start: 0.9556 (ppp) cc_final: 0.9349 (ppp) REVERT: A 3201 MET cc_start: 0.8451 (tpp) cc_final: 0.8156 (tpp) REVERT: A 3437 MET cc_start: 0.9147 (ptm) cc_final: 0.8361 (ppp) REVERT: A 3652 MET cc_start: 0.9681 (mpp) cc_final: 0.9421 (mpp) REVERT: A 3700 GLN cc_start: 0.9254 (OUTLIER) cc_final: 0.8854 (mp10) REVERT: A 3758 MET cc_start: 0.9505 (ptp) cc_final: 0.9163 (mpp) REVERT: A 3798 LEU cc_start: 0.9771 (mp) cc_final: 0.9539 (tp) REVERT: A 3836 MET cc_start: 0.9046 (OUTLIER) cc_final: 0.8681 (ppp) REVERT: A 4180 ARG cc_start: 0.9252 (OUTLIER) cc_final: 0.8987 (ttm110) REVERT: A 4207 MET cc_start: 0.9100 (mmm) cc_final: 0.8729 (mmm) REVERT: A 4244 GLU cc_start: 0.9012 (tm-30) cc_final: 0.8369 (tm-30) REVERT: A 4245 MET cc_start: 0.9216 (mmm) cc_final: 0.8741 (mmm) REVERT: A 4578 LEU cc_start: 0.9379 (mt) cc_final: 0.9003 (tp) REVERT: A 4580 TYR cc_start: 0.8598 (OUTLIER) cc_final: 0.6991 (t80) REVERT: A 4632 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8763 (tt) REVERT: A 4639 MET cc_start: 0.9450 (mtm) cc_final: 0.9176 (mtt) REVERT: A 4716 TRP cc_start: 0.9413 (OUTLIER) cc_final: 0.8386 (p-90) REVERT: A 4727 LYS cc_start: 0.9507 (OUTLIER) cc_final: 0.9210 (tttt) REVERT: A 4879 MET cc_start: 0.9431 (tpp) cc_final: 0.8783 (tpp) REVERT: A 4880 MET cc_start: 0.9466 (tpp) cc_final: 0.9135 (mpp) REVERT: A 4887 MET cc_start: 0.9183 (mmm) cc_final: 0.8953 (mmm) REVERT: A 4993 MET cc_start: 0.9125 (tpp) cc_final: 0.8707 (tpp) REVERT: A 5013 MET cc_start: 0.9574 (mmm) cc_final: 0.6946 (mmm) REVERT: A 5018 CYS cc_start: 0.9531 (OUTLIER) cc_final: 0.7339 (t) REVERT: A 5020 ASP cc_start: 0.9638 (m-30) cc_final: 0.9120 (p0) REVERT: B 116 MET cc_start: 0.9023 (mtp) cc_final: 0.8597 (mtp) REVERT: B 196 MET cc_start: 0.9096 (mmp) cc_final: 0.8523 (mpp) REVERT: B 223 PHE cc_start: 0.8506 (OUTLIER) cc_final: 0.8273 (t80) REVERT: B 439 GLU cc_start: 0.9660 (mm-30) cc_final: 0.9320 (pm20) REVERT: B 483 MET cc_start: 0.8840 (mmt) cc_final: 0.8509 (mmp) REVERT: B 667 MET cc_start: 0.8976 (tpt) cc_final: 0.8657 (tpt) REVERT: B 1573 MET cc_start: 0.7721 (tpt) cc_final: 0.7409 (tpp) REVERT: B 2153 MET cc_start: 0.9620 (mmm) cc_final: 0.9111 (mmm) REVERT: B 2250 MET cc_start: 0.9472 (tpp) cc_final: 0.8775 (tpt) REVERT: B 2440 MET cc_start: 0.9561 (ppp) cc_final: 0.9353 (ppp) REVERT: B 2490 MET cc_start: 0.8499 (mmt) cc_final: 0.8239 (mmm) REVERT: B 3201 MET cc_start: 0.8403 (tpp) cc_final: 0.8079 (tpp) REVERT: B 3437 MET cc_start: 0.9069 (ptm) cc_final: 0.8308 (ppp) REVERT: B 3652 MET cc_start: 0.9681 (mpp) cc_final: 0.9448 (mpp) REVERT: B 3700 GLN cc_start: 0.9233 (OUTLIER) cc_final: 0.8814 (mp10) REVERT: B 3758 MET cc_start: 0.9489 (ptp) cc_final: 0.9140 (mpp) REVERT: B 3798 LEU cc_start: 0.9770 (mp) cc_final: 0.9544 (tp) REVERT: B 4047 MET cc_start: 0.9240 (tmm) cc_final: 0.8994 (tmm) REVERT: B 4207 MET cc_start: 0.9060 (mmm) cc_final: 0.8668 (mmm) REVERT: B 4245 MET cc_start: 0.9213 (mmm) cc_final: 0.8740 (mmm) REVERT: B 4580 TYR cc_start: 0.8555 (OUTLIER) cc_final: 0.7014 (t80) REVERT: B 4681 LEU cc_start: 0.9749 (OUTLIER) cc_final: 0.9480 (mm) REVERT: B 4716 TRP cc_start: 0.9422 (OUTLIER) cc_final: 0.8336 (p-90) REVERT: B 4879 MET cc_start: 0.9364 (tpp) cc_final: 0.8683 (tpp) REVERT: B 4880 MET cc_start: 0.8634 (mpp) cc_final: 0.8419 (mpp) REVERT: B 4993 MET cc_start: 0.9107 (tpp) cc_final: 0.8479 (tpp) REVERT: B 4997 ASN cc_start: 0.9361 (OUTLIER) cc_final: 0.9012 (p0) REVERT: B 5013 MET cc_start: 0.9572 (mmm) cc_final: 0.6962 (mmm) REVERT: B 5018 CYS cc_start: 0.9540 (OUTLIER) cc_final: 0.7576 (t) REVERT: B 5020 ASP cc_start: 0.9644 (m-30) cc_final: 0.9136 (p0) REVERT: C 116 MET cc_start: 0.9023 (mtp) cc_final: 0.8598 (mtp) REVERT: C 196 MET cc_start: 0.9096 (mmp) cc_final: 0.8523 (mpp) REVERT: C 223 PHE cc_start: 0.8505 (OUTLIER) cc_final: 0.8273 (t80) REVERT: C 439 GLU cc_start: 0.9660 (mm-30) cc_final: 0.9319 (pm20) REVERT: C 483 MET cc_start: 0.8839 (mmt) cc_final: 0.8509 (mmp) REVERT: C 667 MET cc_start: 0.8981 (tpt) cc_final: 0.8727 (tpt) REVERT: C 1573 MET cc_start: 0.7722 (tpt) cc_final: 0.7410 (tpp) REVERT: C 2153 MET cc_start: 0.9619 (mmm) cc_final: 0.9111 (mmm) REVERT: C 2250 MET cc_start: 0.9473 (tpp) cc_final: 0.8774 (tpt) REVERT: C 2440 MET cc_start: 0.9562 (ppp) cc_final: 0.9353 (ppp) REVERT: C 2490 MET cc_start: 0.8500 (mmt) cc_final: 0.8240 (mmm) REVERT: C 3201 MET cc_start: 0.8404 (tpp) cc_final: 0.8079 (tpp) REVERT: C 3437 MET cc_start: 0.9068 (ptm) cc_final: 0.8307 (ppp) REVERT: C 3652 MET cc_start: 0.9681 (mpp) cc_final: 0.9449 (mpp) REVERT: C 3700 GLN cc_start: 0.9233 (OUTLIER) cc_final: 0.8813 (mp10) REVERT: C 3758 MET cc_start: 0.9489 (ptp) cc_final: 0.9140 (mpp) REVERT: C 3798 LEU cc_start: 0.9770 (mp) cc_final: 0.9544 (tp) REVERT: C 3999 MET cc_start: 0.8993 (mmm) cc_final: 0.8736 (mmm) REVERT: C 4001 MET cc_start: 0.9425 (mtm) cc_final: 0.8782 (mmt) REVERT: C 4047 MET cc_start: 0.9243 (tmm) cc_final: 0.9007 (tmm) REVERT: C 4207 MET cc_start: 0.9059 (mmm) cc_final: 0.8669 (mmm) REVERT: C 4245 MET cc_start: 0.9213 (mmm) cc_final: 0.8741 (mmm) REVERT: C 4580 TYR cc_start: 0.8550 (OUTLIER) cc_final: 0.7009 (t80) REVERT: C 4681 LEU cc_start: 0.9749 (OUTLIER) cc_final: 0.9481 (mm) REVERT: C 4716 TRP cc_start: 0.9419 (OUTLIER) cc_final: 0.8352 (p-90) REVERT: C 4993 MET cc_start: 0.9114 (tpp) cc_final: 0.8706 (tpp) REVERT: C 5013 MET cc_start: 0.9572 (mmm) cc_final: 0.6962 (mmm) REVERT: C 5018 CYS cc_start: 0.9538 (OUTLIER) cc_final: 0.7574 (t) REVERT: C 5020 ASP cc_start: 0.9643 (m-30) cc_final: 0.9137 (p0) REVERT: D 116 MET cc_start: 0.9018 (mtp) cc_final: 0.8591 (mtp) REVERT: D 196 MET cc_start: 0.9148 (mmp) cc_final: 0.8605 (mpp) REVERT: D 223 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.8277 (t80) REVERT: D 227 MET cc_start: 0.9092 (ptp) cc_final: 0.8796 (mmt) REVERT: D 439 GLU cc_start: 0.9659 (mm-30) cc_final: 0.9320 (pm20) REVERT: D 483 MET cc_start: 0.8842 (mmt) cc_final: 0.8560 (mmp) REVERT: D 667 MET cc_start: 0.8975 (tpt) cc_final: 0.8657 (tpt) REVERT: D 1573 MET cc_start: 0.7721 (tpt) cc_final: 0.7411 (tpp) REVERT: D 2153 MET cc_start: 0.9620 (mmm) cc_final: 0.9111 (mmm) REVERT: D 2250 MET cc_start: 0.9469 (tpp) cc_final: 0.8785 (tpt) REVERT: D 2440 MET cc_start: 0.9562 (ppp) cc_final: 0.9353 (ppp) REVERT: D 2490 MET cc_start: 0.8495 (mmt) cc_final: 0.8233 (mmm) REVERT: D 3201 MET cc_start: 0.8452 (tpp) cc_final: 0.8141 (tpp) REVERT: D 3437 MET cc_start: 0.9069 (ptm) cc_final: 0.8308 (ppp) REVERT: D 3652 MET cc_start: 0.9680 (mpp) cc_final: 0.9449 (mpp) REVERT: D 3700 GLN cc_start: 0.9234 (OUTLIER) cc_final: 0.8815 (mp10) REVERT: D 3758 MET cc_start: 0.9488 (ptp) cc_final: 0.9139 (mpp) REVERT: D 3798 LEU cc_start: 0.9769 (mp) cc_final: 0.9544 (tp) REVERT: D 4047 MET cc_start: 0.9240 (tmm) cc_final: 0.8995 (tmm) REVERT: D 4207 MET cc_start: 0.9060 (mmm) cc_final: 0.8670 (mmm) REVERT: D 4245 MET cc_start: 0.9210 (mmm) cc_final: 0.8739 (mmm) REVERT: D 4578 LEU cc_start: 0.9520 (mt) cc_final: 0.8715 (tp) REVERT: D 4580 TYR cc_start: 0.8626 (OUTLIER) cc_final: 0.7034 (t80) REVERT: D 4681 LEU cc_start: 0.9749 (OUTLIER) cc_final: 0.9481 (mm) REVERT: D 4716 TRP cc_start: 0.9419 (OUTLIER) cc_final: 0.8351 (p-90) REVERT: D 4993 MET cc_start: 0.9116 (tpp) cc_final: 0.8709 (tpp) REVERT: D 5013 MET cc_start: 0.9573 (mmm) cc_final: 0.6975 (mmm) REVERT: D 5018 CYS cc_start: 0.9540 (OUTLIER) cc_final: 0.7583 (t) REVERT: D 5020 ASP cc_start: 0.9644 (m-30) cc_final: 0.9138 (p0) outliers start: 188 outliers final: 141 residues processed: 964 average time/residue: 1.1923 time to fit residues: 2089.4434 Evaluate side-chains 979 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 811 time to evaluate : 14.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 202 MET Chi-restraints excluded: chain A residue 276 TRP Chi-restraints excluded: chain A residue 301 VAL Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 583 ILE Chi-restraints excluded: chain A residue 603 LEU Chi-restraints excluded: chain A residue 903 LEU Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 1512 THR Chi-restraints excluded: chain A residue 1767 VAL Chi-restraints excluded: chain A residue 2294 ASP Chi-restraints excluded: chain A residue 3555 ASN Chi-restraints excluded: chain A residue 3700 GLN Chi-restraints excluded: chain A residue 3836 MET Chi-restraints excluded: chain A residue 3993 LEU Chi-restraints excluded: chain A residue 4020 GLN Chi-restraints excluded: chain A residue 4146 LEU Chi-restraints excluded: chain A residue 4180 ARG Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4632 LEU Chi-restraints excluded: chain A residue 4695 ASP Chi-restraints excluded: chain A residue 4696 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4743 MET Chi-restraints excluded: chain A residue 4844 LEU Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4853 VAL Chi-restraints excluded: chain A residue 4870 ASP Chi-restraints excluded: chain A residue 4928 LEU Chi-restraints excluded: chain A residue 4952 GLU Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4971 THR Chi-restraints excluded: chain A residue 4992 LEU Chi-restraints excluded: chain A residue 5018 CYS Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 276 TRP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 316 PHE Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 583 ILE Chi-restraints excluded: chain B residue 903 LEU Chi-restraints excluded: chain B residue 961 MET Chi-restraints excluded: chain B residue 1767 VAL Chi-restraints excluded: chain B residue 2294 ASP Chi-restraints excluded: chain B residue 3555 ASN Chi-restraints excluded: chain B residue 3700 GLN Chi-restraints excluded: chain B residue 3993 LEU Chi-restraints excluded: chain B residue 4020 GLN Chi-restraints excluded: chain B residue 4044 MET Chi-restraints excluded: chain B residue 4146 LEU Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4567 LEU Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4681 LEU Chi-restraints excluded: chain B residue 4695 ASP Chi-restraints excluded: chain B residue 4696 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4743 MET Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4844 LEU Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4853 VAL Chi-restraints excluded: chain B residue 4870 ASP Chi-restraints excluded: chain B residue 4928 LEU Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4971 THR Chi-restraints excluded: chain B residue 4992 LEU Chi-restraints excluded: chain B residue 4997 ASN Chi-restraints excluded: chain B residue 5018 CYS Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain C residue 202 MET Chi-restraints excluded: chain C residue 223 PHE Chi-restraints excluded: chain C residue 276 TRP Chi-restraints excluded: chain C residue 301 VAL Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 397 GLU Chi-restraints excluded: chain C residue 583 ILE Chi-restraints excluded: chain C residue 903 LEU Chi-restraints excluded: chain C residue 961 MET Chi-restraints excluded: chain C residue 1767 VAL Chi-restraints excluded: chain C residue 2294 ASP Chi-restraints excluded: chain C residue 3555 ASN Chi-restraints excluded: chain C residue 3700 GLN Chi-restraints excluded: chain C residue 3993 LEU Chi-restraints excluded: chain C residue 4020 GLN Chi-restraints excluded: chain C residue 4044 MET Chi-restraints excluded: chain C residue 4146 LEU Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4567 LEU Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4585 SER Chi-restraints excluded: chain C residue 4681 LEU Chi-restraints excluded: chain C residue 4695 ASP Chi-restraints excluded: chain C residue 4696 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4743 MET Chi-restraints excluded: chain C residue 4800 LEU Chi-restraints excluded: chain C residue 4844 LEU Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4853 VAL Chi-restraints excluded: chain C residue 4870 ASP Chi-restraints excluded: chain C residue 4928 LEU Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4971 THR Chi-restraints excluded: chain C residue 4992 LEU Chi-restraints excluded: chain C residue 5018 CYS Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain D residue 202 MET Chi-restraints excluded: chain D residue 223 PHE Chi-restraints excluded: chain D residue 276 TRP Chi-restraints excluded: chain D residue 301 VAL Chi-restraints excluded: chain D residue 316 PHE Chi-restraints excluded: chain D residue 397 GLU Chi-restraints excluded: chain D residue 583 ILE Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 961 MET Chi-restraints excluded: chain D residue 1767 VAL Chi-restraints excluded: chain D residue 2294 ASP Chi-restraints excluded: chain D residue 3555 ASN Chi-restraints excluded: chain D residue 3700 GLN Chi-restraints excluded: chain D residue 3993 LEU Chi-restraints excluded: chain D residue 4020 GLN Chi-restraints excluded: chain D residue 4044 MET Chi-restraints excluded: chain D residue 4146 LEU Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4567 LEU Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4681 LEU Chi-restraints excluded: chain D residue 4695 ASP Chi-restraints excluded: chain D residue 4696 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4743 MET Chi-restraints excluded: chain D residue 4800 LEU Chi-restraints excluded: chain D residue 4844 LEU Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4853 VAL Chi-restraints excluded: chain D residue 4870 ASP Chi-restraints excluded: chain D residue 4928 LEU Chi-restraints excluded: chain D residue 4942 GLU Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4971 THR Chi-restraints excluded: chain D residue 4992 LEU Chi-restraints excluded: chain D residue 5018 CYS Chi-restraints excluded: chain D residue 5034 ASP Chi-restraints excluded: chain E residue 61 GLU Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain F residue 61 GLU Chi-restraints excluded: chain F residue 79 ASP Chi-restraints excluded: chain G residue 61 GLU Chi-restraints excluded: chain G residue 79 ASP Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 79 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 1667 optimal weight: 5.9990 chunk 194 optimal weight: 8.9990 chunk 985 optimal weight: 7.9990 chunk 1263 optimal weight: 9.9990 chunk 978 optimal weight: 0.5980 chunk 1456 optimal weight: 0.9990 chunk 966 optimal weight: 8.9990 chunk 1723 optimal weight: 9.9990 chunk 1078 optimal weight: 9.9990 chunk 1050 optimal weight: 8.9990 chunk 795 optimal weight: 7.9990 overall best weight: 4.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 624 ASN ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1952 GLN ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A3851 ASN ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.2653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 146280 Z= 0.239 Angle : 0.674 15.032 198164 Z= 0.333 Chirality : 0.042 0.311 21780 Planarity : 0.004 0.056 25756 Dihedral : 5.911 155.234 19740 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 20.89 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.57 % Favored : 95.40 % Rotamer: Outliers : 1.47 % Allowed : 13.09 % Favored : 85.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.06), residues: 17832 helix: 0.96 (0.06), residues: 8724 sheet: -0.24 (0.13), residues: 1632 loop : -0.58 (0.07), residues: 7476 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A2766 HIS 0.007 0.001 HIS A3771 PHE 0.026 0.002 PHE A2973 TYR 0.022 0.002 TYR A2256 ARG 0.006 0.000 ARG D3539 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1020 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 811 time to evaluate : 12.381 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: A 116 MET cc_start: 0.8878 (mtp) cc_final: 0.8536 (mtp) REVERT: A 223 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8288 (t80) REVERT: A 227 MET cc_start: 0.8963 (ptp) cc_final: 0.8649 (tpt) REVERT: A 439 GLU cc_start: 0.9668 (mm-30) cc_final: 0.9332 (pm20) REVERT: A 667 MET cc_start: 0.8979 (tpt) cc_final: 0.8666 (tpt) REVERT: A 924 MET cc_start: 0.6206 (ppp) cc_final: 0.5967 (ppp) REVERT: A 1462 MET cc_start: 0.8842 (mmp) cc_final: 0.8565 (mmm) REVERT: A 1573 MET cc_start: 0.7439 (tpt) cc_final: 0.7091 (tpt) REVERT: A 2153 MET cc_start: 0.9630 (mmm) cc_final: 0.9105 (mmm) REVERT: A 2250 MET cc_start: 0.9493 (tpp) cc_final: 0.8828 (tpt) REVERT: A 2267 MET cc_start: 0.8863 (tpt) cc_final: 0.7919 (tmm) REVERT: A 2440 MET cc_start: 0.9547 (ppp) cc_final: 0.9340 (ppp) REVERT: A 3201 MET cc_start: 0.8452 (tpp) cc_final: 0.8146 (tpp) REVERT: A 3437 MET cc_start: 0.9147 (ptm) cc_final: 0.8365 (ppp) REVERT: A 3700 GLN cc_start: 0.9282 (OUTLIER) cc_final: 0.8881 (mp10) REVERT: A 3758 MET cc_start: 0.9507 (ptp) cc_final: 0.9178 (mpp) REVERT: A 3778 MET cc_start: 0.9696 (mmt) cc_final: 0.9243 (mmm) REVERT: A 3798 LEU cc_start: 0.9762 (mp) cc_final: 0.9538 (tp) REVERT: A 3836 MET cc_start: 0.9055 (OUTLIER) cc_final: 0.8802 (ppp) REVERT: A 3984 ARG cc_start: 0.9377 (mtt90) cc_final: 0.9085 (mtp85) REVERT: A 3999 MET cc_start: 0.8961 (mmm) cc_final: 0.8675 (mmm) REVERT: A 4207 MET cc_start: 0.9124 (mmm) cc_final: 0.8723 (mmm) REVERT: A 4244 GLU cc_start: 0.9006 (tm-30) cc_final: 0.8368 (tm-30) REVERT: A 4245 MET cc_start: 0.9201 (mmm) cc_final: 0.8732 (mmm) REVERT: A 4580 TYR cc_start: 0.8653 (OUTLIER) cc_final: 0.7102 (t80) REVERT: A 4639 MET cc_start: 0.9466 (mtm) cc_final: 0.9231 (mtt) REVERT: A 4716 TRP cc_start: 0.9425 (OUTLIER) cc_final: 0.8427 (p-90) REVERT: A 4727 LYS cc_start: 0.9496 (OUTLIER) cc_final: 0.9198 (tttt) REVERT: A 4798 MET cc_start: 0.9665 (tpp) cc_final: 0.9060 (mpp) REVERT: A 4879 MET cc_start: 0.9448 (tpp) cc_final: 0.8846 (tpp) REVERT: A 4880 MET cc_start: 0.9464 (tpp) cc_final: 0.9143 (mpp) REVERT: A 4887 MET cc_start: 0.9248 (mmm) cc_final: 0.9018 (mmm) REVERT: A 4993 MET cc_start: 0.9100 (tpp) cc_final: 0.8663 (tpp) REVERT: A 5013 MET cc_start: 0.9523 (mmm) cc_final: 0.7280 (mmm) REVERT: A 5020 ASP cc_start: 0.9593 (m-30) cc_final: 0.9165 (p0) REVERT: B 196 MET cc_start: 0.9093 (mmp) cc_final: 0.8563 (mpp) REVERT: B 223 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8292 (t80) REVERT: B 227 MET cc_start: 0.8966 (ptp) cc_final: 0.8648 (tpt) REVERT: B 439 GLU cc_start: 0.9674 (mm-30) cc_final: 0.9346 (pm20) REVERT: B 667 MET cc_start: 0.8930 (tpt) cc_final: 0.8581 (tpt) REVERT: B 1939 MET cc_start: 0.9426 (ttt) cc_final: 0.9042 (tmm) REVERT: B 2153 MET cc_start: 0.9636 (mmm) cc_final: 0.9115 (mmm) REVERT: B 2250 MET cc_start: 0.9483 (tpp) cc_final: 0.8804 (tpt) REVERT: B 2267 MET cc_start: 0.8916 (tpt) cc_final: 0.7978 (tmm) REVERT: B 2440 MET cc_start: 0.9554 (ppp) cc_final: 0.9345 (ppp) REVERT: B 2490 MET cc_start: 0.8508 (OUTLIER) cc_final: 0.8218 (mmm) REVERT: B 3201 MET cc_start: 0.8454 (tpp) cc_final: 0.8150 (tpp) REVERT: B 3437 MET cc_start: 0.9082 (ptm) cc_final: 0.8299 (ppp) REVERT: B 3700 GLN cc_start: 0.9195 (OUTLIER) cc_final: 0.8778 (mp10) REVERT: B 3758 MET cc_start: 0.9492 (ptp) cc_final: 0.9155 (mpp) REVERT: B 3798 LEU cc_start: 0.9761 (mp) cc_final: 0.9539 (tp) REVERT: B 4001 MET cc_start: 0.9547 (ptt) cc_final: 0.9058 (mmt) REVERT: B 4047 MET cc_start: 0.9223 (tmm) cc_final: 0.8969 (tmm) REVERT: B 4065 PHE cc_start: 0.9303 (OUTLIER) cc_final: 0.9074 (t80) REVERT: B 4207 MET cc_start: 0.9127 (mmm) cc_final: 0.8731 (mmm) REVERT: B 4245 MET cc_start: 0.9200 (mmm) cc_final: 0.8674 (mmm) REVERT: B 4580 TYR cc_start: 0.8551 (OUTLIER) cc_final: 0.7092 (t80) REVERT: B 4627 MET cc_start: 0.8503 (tpp) cc_final: 0.8302 (tmm) REVERT: B 4681 LEU cc_start: 0.9749 (OUTLIER) cc_final: 0.9497 (mm) REVERT: B 4716 TRP cc_start: 0.9429 (OUTLIER) cc_final: 0.8353 (p-90) REVERT: B 4879 MET cc_start: 0.9415 (tpp) cc_final: 0.8802 (tpp) REVERT: B 4993 MET cc_start: 0.9258 (tpp) cc_final: 0.8881 (tpp) REVERT: C 196 MET cc_start: 0.9093 (mmp) cc_final: 0.8563 (mpp) REVERT: C 223 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8291 (t80) REVERT: C 227 MET cc_start: 0.8966 (ptp) cc_final: 0.8648 (tpt) REVERT: C 439 GLU cc_start: 0.9675 (mm-30) cc_final: 0.9346 (pm20) REVERT: C 667 MET cc_start: 0.8927 (tpt) cc_final: 0.8580 (tpt) REVERT: C 1939 MET cc_start: 0.9426 (ttt) cc_final: 0.9043 (tmm) REVERT: C 2153 MET cc_start: 0.9636 (mmm) cc_final: 0.9115 (mmm) REVERT: C 2250 MET cc_start: 0.9483 (tpp) cc_final: 0.8803 (tpt) REVERT: C 2267 MET cc_start: 0.8916 (tpt) cc_final: 0.7979 (tmm) REVERT: C 2440 MET cc_start: 0.9554 (ppp) cc_final: 0.9345 (ppp) REVERT: C 2490 MET cc_start: 0.8511 (OUTLIER) cc_final: 0.8225 (mmm) REVERT: C 3201 MET cc_start: 0.8453 (tpp) cc_final: 0.8150 (tpp) REVERT: C 3437 MET cc_start: 0.9081 (ptm) cc_final: 0.8298 (ppp) REVERT: C 3700 GLN cc_start: 0.9196 (OUTLIER) cc_final: 0.8779 (mp10) REVERT: C 3758 MET cc_start: 0.9492 (ptp) cc_final: 0.9155 (mpp) REVERT: C 3798 LEU cc_start: 0.9761 (mp) cc_final: 0.9540 (tp) REVERT: C 4047 MET cc_start: 0.9224 (tmm) cc_final: 0.8971 (tmm) REVERT: C 4065 PHE cc_start: 0.9308 (OUTLIER) cc_final: 0.9065 (t80) REVERT: C 4207 MET cc_start: 0.9127 (mmm) cc_final: 0.8732 (mmm) REVERT: C 4245 MET cc_start: 0.9200 (mmm) cc_final: 0.8674 (mmm) REVERT: C 4580 TYR cc_start: 0.8547 (OUTLIER) cc_final: 0.7088 (t80) REVERT: C 4627 MET cc_start: 0.8505 (tpp) cc_final: 0.8302 (tmm) REVERT: C 4681 LEU cc_start: 0.9749 (OUTLIER) cc_final: 0.9496 (mm) REVERT: C 4716 TRP cc_start: 0.9429 (OUTLIER) cc_final: 0.8350 (p-90) REVERT: C 4993 MET cc_start: 0.9102 (tpp) cc_final: 0.8671 (tpp) REVERT: D 196 MET cc_start: 0.9089 (mmp) cc_final: 0.8560 (mpp) REVERT: D 227 MET cc_start: 0.9080 (ptp) cc_final: 0.8809 (mmm) REVERT: D 439 GLU cc_start: 0.9674 (mm-30) cc_final: 0.9346 (pm20) REVERT: D 667 MET cc_start: 0.8927 (tpt) cc_final: 0.8580 (tpt) REVERT: D 1939 MET cc_start: 0.9426 (ttt) cc_final: 0.9044 (tmm) REVERT: D 2153 MET cc_start: 0.9636 (mmm) cc_final: 0.9114 (mmm) REVERT: D 2250 MET cc_start: 0.9466 (tpp) cc_final: 0.8773 (tpt) REVERT: D 2267 MET cc_start: 0.8916 (tpt) cc_final: 0.7978 (tmm) REVERT: D 2440 MET cc_start: 0.9553 (ppp) cc_final: 0.9344 (ppp) REVERT: D 2490 MET cc_start: 0.8514 (OUTLIER) cc_final: 0.8223 (mmm) REVERT: D 3201 MET cc_start: 0.8478 (tpp) cc_final: 0.8167 (tpp) REVERT: D 3437 MET cc_start: 0.9081 (ptm) cc_final: 0.8299 (ppp) REVERT: D 3700 GLN cc_start: 0.9195 (OUTLIER) cc_final: 0.8779 (mp10) REVERT: D 3758 MET cc_start: 0.9491 (ptp) cc_final: 0.9155 (mpp) REVERT: D 3798 LEU cc_start: 0.9760 (mp) cc_final: 0.9539 (tp) REVERT: D 3836 MET cc_start: 0.8990 (tmm) cc_final: 0.8773 (tmm) REVERT: D 4001 MET cc_start: 0.9577 (ptt) cc_final: 0.9082 (mmt) REVERT: D 4047 MET cc_start: 0.9224 (tmm) cc_final: 0.8971 (tmm) REVERT: D 4065 PHE cc_start: 0.9303 (OUTLIER) cc_final: 0.9075 (t80) REVERT: D 4207 MET cc_start: 0.9128 (mmm) cc_final: 0.8735 (mmm) REVERT: D 4245 MET cc_start: 0.9198 (mmm) cc_final: 0.8670 (mmm) REVERT: D 4578 LEU cc_start: 0.9521 (mt) cc_final: 0.8742 (tp) REVERT: D 4580 TYR cc_start: 0.8603 (OUTLIER) cc_final: 0.7000 (t80) REVERT: D 4681 LEU cc_start: 0.9750 (OUTLIER) cc_final: 0.9497 (mm) REVERT: D 4716 TRP cc_start: 0.9428 (OUTLIER) cc_final: 0.8350 (p-90) REVERT: D 4955 GLU cc_start: 0.8887 (mp0) cc_final: 0.8678 (mp0) REVERT: D 4993 MET cc_start: 0.9101 (tpp) cc_final: 0.8671 (tpp) outliers start: 209 outliers final: 150 residues processed: 952 average time/residue: 1.1357 time to fit residues: 1959.9940 Evaluate side-chains 967 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 791 time to evaluate : 12.039 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 202 MET Chi-restraints excluded: chain A residue 223 PHE Chi-restraints excluded: chain A residue 276 TRP Chi-restraints excluded: chain A residue 301 VAL Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 583 ILE Chi-restraints excluded: chain A residue 603 LEU Chi-restraints excluded: chain A residue 752 VAL Chi-restraints excluded: chain A residue 903 LEU Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 1767 VAL Chi-restraints excluded: chain A residue 2294 ASP Chi-restraints excluded: chain A residue 2490 MET Chi-restraints excluded: chain A residue 3555 ASN Chi-restraints excluded: chain A residue 3673 MET Chi-restraints excluded: chain A residue 3700 GLN Chi-restraints excluded: chain A residue 3836 MET Chi-restraints excluded: chain A residue 3993 LEU Chi-restraints excluded: chain A residue 4020 GLN Chi-restraints excluded: chain A residue 4059 LEU Chi-restraints excluded: chain A residue 4146 LEU Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4567 LEU Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4695 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4743 MET Chi-restraints excluded: chain A residue 4800 LEU Chi-restraints excluded: chain A residue 4844 LEU Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4853 VAL Chi-restraints excluded: chain A residue 4870 ASP Chi-restraints excluded: chain A residue 4924 VAL Chi-restraints excluded: chain A residue 4928 LEU Chi-restraints excluded: chain A residue 4952 GLU Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4971 THR Chi-restraints excluded: chain A residue 4992 LEU Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 276 TRP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 316 PHE Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 583 ILE Chi-restraints excluded: chain B residue 752 VAL Chi-restraints excluded: chain B residue 903 LEU Chi-restraints excluded: chain B residue 961 MET Chi-restraints excluded: chain B residue 1767 VAL Chi-restraints excluded: chain B residue 2294 ASP Chi-restraints excluded: chain B residue 2490 MET Chi-restraints excluded: chain B residue 3555 ASN Chi-restraints excluded: chain B residue 3700 GLN Chi-restraints excluded: chain B residue 3993 LEU Chi-restraints excluded: chain B residue 4020 GLN Chi-restraints excluded: chain B residue 4044 MET Chi-restraints excluded: chain B residue 4059 LEU Chi-restraints excluded: chain B residue 4065 PHE Chi-restraints excluded: chain B residue 4138 ASP Chi-restraints excluded: chain B residue 4146 LEU Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4681 LEU Chi-restraints excluded: chain B residue 4695 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4743 MET Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4844 LEU Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4853 VAL Chi-restraints excluded: chain B residue 4870 ASP Chi-restraints excluded: chain B residue 4928 LEU Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4971 THR Chi-restraints excluded: chain B residue 4992 LEU Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain C residue 202 MET Chi-restraints excluded: chain C residue 223 PHE Chi-restraints excluded: chain C residue 276 TRP Chi-restraints excluded: chain C residue 301 VAL Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 397 GLU Chi-restraints excluded: chain C residue 583 ILE Chi-restraints excluded: chain C residue 752 VAL Chi-restraints excluded: chain C residue 903 LEU Chi-restraints excluded: chain C residue 961 MET Chi-restraints excluded: chain C residue 1767 VAL Chi-restraints excluded: chain C residue 2294 ASP Chi-restraints excluded: chain C residue 2490 MET Chi-restraints excluded: chain C residue 3555 ASN Chi-restraints excluded: chain C residue 3700 GLN Chi-restraints excluded: chain C residue 3993 LEU Chi-restraints excluded: chain C residue 4020 GLN Chi-restraints excluded: chain C residue 4044 MET Chi-restraints excluded: chain C residue 4059 LEU Chi-restraints excluded: chain C residue 4065 PHE Chi-restraints excluded: chain C residue 4138 ASP Chi-restraints excluded: chain C residue 4146 LEU Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4585 SER Chi-restraints excluded: chain C residue 4681 LEU Chi-restraints excluded: chain C residue 4695 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4743 MET Chi-restraints excluded: chain C residue 4800 LEU Chi-restraints excluded: chain C residue 4844 LEU Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4853 VAL Chi-restraints excluded: chain C residue 4870 ASP Chi-restraints excluded: chain C residue 4928 LEU Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4971 THR Chi-restraints excluded: chain C residue 4992 LEU Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain D residue 202 MET Chi-restraints excluded: chain D residue 276 TRP Chi-restraints excluded: chain D residue 301 VAL Chi-restraints excluded: chain D residue 316 PHE Chi-restraints excluded: chain D residue 397 GLU Chi-restraints excluded: chain D residue 583 ILE Chi-restraints excluded: chain D residue 752 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 961 MET Chi-restraints excluded: chain D residue 1767 VAL Chi-restraints excluded: chain D residue 2294 ASP Chi-restraints excluded: chain D residue 2490 MET Chi-restraints excluded: chain D residue 3555 ASN Chi-restraints excluded: chain D residue 3700 GLN Chi-restraints excluded: chain D residue 3993 LEU Chi-restraints excluded: chain D residue 4020 GLN Chi-restraints excluded: chain D residue 4044 MET Chi-restraints excluded: chain D residue 4059 LEU Chi-restraints excluded: chain D residue 4065 PHE Chi-restraints excluded: chain D residue 4138 ASP Chi-restraints excluded: chain D residue 4146 LEU Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4567 LEU Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4681 LEU Chi-restraints excluded: chain D residue 4695 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4743 MET Chi-restraints excluded: chain D residue 4800 LEU Chi-restraints excluded: chain D residue 4844 LEU Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4853 VAL Chi-restraints excluded: chain D residue 4870 ASP Chi-restraints excluded: chain D residue 4928 LEU Chi-restraints excluded: chain D residue 4942 GLU Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4971 THR Chi-restraints excluded: chain D residue 4992 LEU Chi-restraints excluded: chain D residue 5034 ASP Chi-restraints excluded: chain E residue 61 GLU Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain F residue 61 GLU Chi-restraints excluded: chain F residue 79 ASP Chi-restraints excluded: chain G residue 61 GLU Chi-restraints excluded: chain G residue 79 ASP Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 79 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 1066 optimal weight: 9.9990 chunk 688 optimal weight: 50.0000 chunk 1029 optimal weight: 9.9990 chunk 519 optimal weight: 3.9990 chunk 338 optimal weight: 10.0000 chunk 333 optimal weight: 7.9990 chunk 1095 optimal weight: 10.0000 chunk 1174 optimal weight: 9.9990 chunk 852 optimal weight: 4.9990 chunk 160 optimal weight: 10.0000 chunk 1354 optimal weight: 9.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 79 GLN ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 479 GLN ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 963 ASN ** A1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4223 ASN ** A5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 79 GLN ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1201 HIS ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2247 GLN ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 79 GLN ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 963 ASN ** C1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1201 HIS ** C1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2247 GLN ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2498 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 79 GLN ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 963 ASN ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2247 GLN ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8496 moved from start: 0.3204 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 146280 Z= 0.341 Angle : 0.760 21.700 198164 Z= 0.382 Chirality : 0.043 0.329 21780 Planarity : 0.005 0.080 25756 Dihedral : 6.155 158.032 19728 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 27.30 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.52 % Favored : 94.46 % Rotamer: Outliers : 1.61 % Allowed : 13.43 % Favored : 84.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.07 (0.06), residues: 17832 helix: 0.66 (0.06), residues: 8704 sheet: -0.45 (0.13), residues: 1572 loop : -0.69 (0.07), residues: 7556 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A1143 HIS 0.009 0.002 HIS C4983 PHE 0.026 0.002 PHE B2973 TYR 0.022 0.002 TYR A2256 ARG 0.007 0.001 ARG A4175 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 993 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 230 poor density : 763 time to evaluate : 12.405 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: A 223 PHE cc_start: 0.8540 (OUTLIER) cc_final: 0.8186 (t80) REVERT: A 227 MET cc_start: 0.8864 (ptp) cc_final: 0.8464 (mmm) REVERT: A 439 GLU cc_start: 0.9702 (mm-30) cc_final: 0.9366 (pm20) REVERT: A 483 MET cc_start: 0.8893 (mmt) cc_final: 0.8587 (mmp) REVERT: A 667 MET cc_start: 0.8863 (tpt) cc_final: 0.8476 (tpt) REVERT: A 924 MET cc_start: 0.6489 (ppp) cc_final: 0.6259 (ppp) REVERT: A 1573 MET cc_start: 0.7798 (tpt) cc_final: 0.7318 (tpt) REVERT: A 2153 MET cc_start: 0.9643 (mmm) cc_final: 0.9140 (mmm) REVERT: A 2198 MET cc_start: 0.9293 (mmp) cc_final: 0.8733 (mpp) REVERT: A 2228 MET cc_start: 0.9207 (ppp) cc_final: 0.8972 (ppp) REVERT: A 2250 MET cc_start: 0.9491 (tpp) cc_final: 0.8796 (tpt) REVERT: A 2440 MET cc_start: 0.9569 (ppp) cc_final: 0.9358 (ppp) REVERT: A 3201 MET cc_start: 0.8516 (tpp) cc_final: 0.8224 (tpp) REVERT: A 3437 MET cc_start: 0.9174 (ptm) cc_final: 0.8408 (ppp) REVERT: A 3700 GLN cc_start: 0.9240 (OUTLIER) cc_final: 0.8845 (mp10) REVERT: A 3758 MET cc_start: 0.9519 (ptp) cc_final: 0.9195 (mpp) REVERT: A 3778 MET cc_start: 0.9693 (mmt) cc_final: 0.9273 (mmm) REVERT: A 3798 LEU cc_start: 0.9772 (mp) cc_final: 0.9487 (tp) REVERT: A 3821 LYS cc_start: 0.9767 (mttm) cc_final: 0.9494 (mmmt) REVERT: A 3836 MET cc_start: 0.9014 (OUTLIER) cc_final: 0.8575 (ppp) REVERT: A 3999 MET cc_start: 0.9015 (mmm) cc_final: 0.8750 (mmm) REVERT: A 4207 MET cc_start: 0.9118 (mmm) cc_final: 0.8833 (mmm) REVERT: A 4244 GLU cc_start: 0.9108 (tm-30) cc_final: 0.8511 (tm-30) REVERT: A 4245 MET cc_start: 0.9175 (mmm) cc_final: 0.8650 (mmm) REVERT: A 4580 TYR cc_start: 0.8778 (OUTLIER) cc_final: 0.7134 (t80) REVERT: A 4627 MET cc_start: 0.8509 (tpp) cc_final: 0.8303 (tmm) REVERT: A 4716 TRP cc_start: 0.9443 (OUTLIER) cc_final: 0.8365 (p-90) REVERT: A 4727 LYS cc_start: 0.9470 (OUTLIER) cc_final: 0.9137 (tttt) REVERT: A 4787 ASN cc_start: 0.9430 (OUTLIER) cc_final: 0.9134 (p0) REVERT: A 4879 MET cc_start: 0.9465 (tpp) cc_final: 0.8469 (tpp) REVERT: A 4887 MET cc_start: 0.9240 (mmm) cc_final: 0.8911 (mmm) REVERT: A 4933 GLN cc_start: 0.9466 (OUTLIER) cc_final: 0.9011 (mp10) REVERT: A 4954 MET cc_start: 0.9254 (OUTLIER) cc_final: 0.8803 (mmm) REVERT: A 4993 MET cc_start: 0.9142 (tpp) cc_final: 0.8710 (tpp) REVERT: A 5013 MET cc_start: 0.9554 (mmm) cc_final: 0.7517 (mmm) REVERT: A 5020 ASP cc_start: 0.9569 (m-30) cc_final: 0.9124 (p0) REVERT: B 196 MET cc_start: 0.9043 (mmp) cc_final: 0.8524 (mpp) REVERT: B 223 PHE cc_start: 0.8542 (OUTLIER) cc_final: 0.8187 (t80) REVERT: B 227 MET cc_start: 0.8869 (ptp) cc_final: 0.8464 (mmm) REVERT: B 483 MET cc_start: 0.8878 (mmt) cc_final: 0.8577 (mmp) REVERT: B 667 MET cc_start: 0.8876 (tpt) cc_final: 0.8486 (tpt) REVERT: B 2153 MET cc_start: 0.9642 (mmm) cc_final: 0.9137 (mmm) REVERT: B 2198 MET cc_start: 0.9308 (mmp) cc_final: 0.8703 (mpp) REVERT: B 2250 MET cc_start: 0.9490 (tpp) cc_final: 0.8750 (tpt) REVERT: B 2440 MET cc_start: 0.9569 (ppp) cc_final: 0.9357 (ppp) REVERT: B 2490 MET cc_start: 0.8630 (OUTLIER) cc_final: 0.8358 (mmm) REVERT: B 3201 MET cc_start: 0.8453 (tpp) cc_final: 0.8079 (tpp) REVERT: B 3437 MET cc_start: 0.9153 (ptm) cc_final: 0.8304 (ppp) REVERT: B 3652 MET cc_start: 0.9689 (mpp) cc_final: 0.9468 (mpp) REVERT: B 3700 GLN cc_start: 0.9200 (OUTLIER) cc_final: 0.8833 (mp10) REVERT: B 3758 MET cc_start: 0.9513 (ptp) cc_final: 0.9178 (mpp) REVERT: B 3798 LEU cc_start: 0.9772 (mp) cc_final: 0.9489 (tp) REVERT: B 3836 MET cc_start: 0.8978 (tmm) cc_final: 0.8747 (tmm) REVERT: B 4047 MET cc_start: 0.9212 (tmm) cc_final: 0.8959 (tmm) REVERT: B 4065 PHE cc_start: 0.9418 (OUTLIER) cc_final: 0.9070 (t80) REVERT: B 4207 MET cc_start: 0.9125 (mmm) cc_final: 0.8694 (mmm) REVERT: B 4245 MET cc_start: 0.9171 (mmm) cc_final: 0.8640 (mmm) REVERT: B 4580 TYR cc_start: 0.8658 (OUTLIER) cc_final: 0.7005 (t80) REVERT: B 4681 LEU cc_start: 0.9720 (OUTLIER) cc_final: 0.9477 (mm) REVERT: B 4716 TRP cc_start: 0.9436 (OUTLIER) cc_final: 0.8345 (p-90) REVERT: B 4798 MET cc_start: 0.9652 (tpp) cc_final: 0.8980 (mpp) REVERT: B 4879 MET cc_start: 0.9441 (tpp) cc_final: 0.8300 (tpp) REVERT: B 4993 MET cc_start: 0.9143 (tpp) cc_final: 0.8757 (tpp) REVERT: B 5013 MET cc_start: 0.9592 (mmm) cc_final: 0.8836 (mmm) REVERT: C 196 MET cc_start: 0.9042 (mmp) cc_final: 0.8523 (mpp) REVERT: C 223 PHE cc_start: 0.8542 (OUTLIER) cc_final: 0.8188 (t80) REVERT: C 227 MET cc_start: 0.8867 (ptp) cc_final: 0.8463 (mmm) REVERT: C 483 MET cc_start: 0.8879 (mmt) cc_final: 0.8578 (mmp) REVERT: C 667 MET cc_start: 0.8875 (tpt) cc_final: 0.8484 (tpt) REVERT: C 2153 MET cc_start: 0.9642 (mmm) cc_final: 0.9137 (mmm) REVERT: C 2198 MET cc_start: 0.9308 (mmp) cc_final: 0.8703 (mpp) REVERT: C 2250 MET cc_start: 0.9489 (tpp) cc_final: 0.8750 (tpt) REVERT: C 2440 MET cc_start: 0.9569 (ppp) cc_final: 0.9357 (ppp) REVERT: C 2490 MET cc_start: 0.8630 (OUTLIER) cc_final: 0.8361 (mmm) REVERT: C 3201 MET cc_start: 0.8452 (tpp) cc_final: 0.8078 (tpp) REVERT: C 3437 MET cc_start: 0.9153 (ptm) cc_final: 0.8305 (ppp) REVERT: C 3652 MET cc_start: 0.9689 (mpp) cc_final: 0.9469 (mpp) REVERT: C 3700 GLN cc_start: 0.9200 (OUTLIER) cc_final: 0.8832 (mp10) REVERT: C 3758 MET cc_start: 0.9513 (ptp) cc_final: 0.9178 (mpp) REVERT: C 3798 LEU cc_start: 0.9771 (mp) cc_final: 0.9489 (tp) REVERT: C 3836 MET cc_start: 0.8978 (tmm) cc_final: 0.8747 (tmm) REVERT: C 3984 ARG cc_start: 0.9363 (mtt90) cc_final: 0.9041 (mtp85) REVERT: C 4047 MET cc_start: 0.9211 (tmm) cc_final: 0.8956 (tmm) REVERT: C 4065 PHE cc_start: 0.9416 (OUTLIER) cc_final: 0.9063 (t80) REVERT: C 4207 MET cc_start: 0.9124 (mmm) cc_final: 0.8693 (mmm) REVERT: C 4245 MET cc_start: 0.9171 (mmm) cc_final: 0.8640 (mmm) REVERT: C 4580 TYR cc_start: 0.8655 (OUTLIER) cc_final: 0.7003 (t80) REVERT: C 4681 LEU cc_start: 0.9720 (OUTLIER) cc_final: 0.9477 (mm) REVERT: C 4716 TRP cc_start: 0.9437 (OUTLIER) cc_final: 0.8349 (p-90) REVERT: C 4798 MET cc_start: 0.9652 (tpp) cc_final: 0.8979 (mpp) REVERT: C 4879 MET cc_start: 0.9438 (tpp) cc_final: 0.8114 (tpp) REVERT: C 4993 MET cc_start: 0.9146 (tpp) cc_final: 0.8721 (tpp) REVERT: C 5013 MET cc_start: 0.9593 (mmm) cc_final: 0.8837 (mmm) REVERT: D 483 MET cc_start: 0.8890 (mmt) cc_final: 0.8600 (mmp) REVERT: D 667 MET cc_start: 0.8877 (tpt) cc_final: 0.8485 (tpt) REVERT: D 2153 MET cc_start: 0.9641 (mmm) cc_final: 0.9136 (mmm) REVERT: D 2198 MET cc_start: 0.9307 (mmp) cc_final: 0.8704 (mpp) REVERT: D 2250 MET cc_start: 0.9484 (tpp) cc_final: 0.8760 (tpt) REVERT: D 2440 MET cc_start: 0.9569 (ppp) cc_final: 0.9357 (ppp) REVERT: D 2490 MET cc_start: 0.8659 (OUTLIER) cc_final: 0.8384 (mmm) REVERT: D 3201 MET cc_start: 0.8481 (tpp) cc_final: 0.8107 (tpp) REVERT: D 3437 MET cc_start: 0.9152 (ptm) cc_final: 0.8302 (ppp) REVERT: D 3652 MET cc_start: 0.9689 (mpp) cc_final: 0.9469 (mpp) REVERT: D 3700 GLN cc_start: 0.9199 (OUTLIER) cc_final: 0.8833 (mp10) REVERT: D 3758 MET cc_start: 0.9512 (ptp) cc_final: 0.9177 (mpp) REVERT: D 3798 LEU cc_start: 0.9772 (mp) cc_final: 0.9489 (tp) REVERT: D 3836 MET cc_start: 0.8986 (tmm) cc_final: 0.8762 (tmm) REVERT: D 4047 MET cc_start: 0.9212 (tmm) cc_final: 0.8960 (tmm) REVERT: D 4065 PHE cc_start: 0.9418 (OUTLIER) cc_final: 0.9071 (t80) REVERT: D 4207 MET cc_start: 0.9126 (mmm) cc_final: 0.8694 (mmm) REVERT: D 4245 MET cc_start: 0.9169 (mmm) cc_final: 0.8638 (mmm) REVERT: D 4580 TYR cc_start: 0.8720 (OUTLIER) cc_final: 0.7067 (t80) REVERT: D 4681 LEU cc_start: 0.9720 (OUTLIER) cc_final: 0.9478 (mm) REVERT: D 4716 TRP cc_start: 0.9436 (OUTLIER) cc_final: 0.8351 (p-90) REVERT: D 4879 MET cc_start: 0.9437 (tpp) cc_final: 0.8113 (tpp) REVERT: D 4993 MET cc_start: 0.9145 (tpp) cc_final: 0.8721 (tpp) REVERT: D 5013 MET cc_start: 0.9595 (mmm) cc_final: 0.8842 (mmm) outliers start: 230 outliers final: 165 residues processed: 923 average time/residue: 1.1750 time to fit residues: 1960.1031 Evaluate side-chains 948 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 754 time to evaluate : 12.129 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 202 MET Chi-restraints excluded: chain A residue 223 PHE Chi-restraints excluded: chain A residue 239 ASP Chi-restraints excluded: chain A residue 276 TRP Chi-restraints excluded: chain A residue 301 VAL Chi-restraints excluded: chain A residue 316 PHE Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 583 ILE Chi-restraints excluded: chain A residue 603 LEU Chi-restraints excluded: chain A residue 752 VAL Chi-restraints excluded: chain A residue 903 LEU Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 1512 THR Chi-restraints excluded: chain A residue 1608 MET Chi-restraints excluded: chain A residue 1767 VAL Chi-restraints excluded: chain A residue 2294 ASP Chi-restraints excluded: chain A residue 2490 MET Chi-restraints excluded: chain A residue 3555 ASN Chi-restraints excluded: chain A residue 3700 GLN Chi-restraints excluded: chain A residue 3836 MET Chi-restraints excluded: chain A residue 3993 LEU Chi-restraints excluded: chain A residue 4020 GLN Chi-restraints excluded: chain A residue 4059 LEU Chi-restraints excluded: chain A residue 4138 ASP Chi-restraints excluded: chain A residue 4146 LEU Chi-restraints excluded: chain A residue 4157 ASP Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4567 LEU Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4651 THR Chi-restraints excluded: chain A residue 4695 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4743 MET Chi-restraints excluded: chain A residue 4787 ASN Chi-restraints excluded: chain A residue 4844 LEU Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4853 VAL Chi-restraints excluded: chain A residue 4870 ASP Chi-restraints excluded: chain A residue 4924 VAL Chi-restraints excluded: chain A residue 4928 LEU Chi-restraints excluded: chain A residue 4933 GLN Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4992 LEU Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 239 ASP Chi-restraints excluded: chain B residue 276 TRP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 316 PHE Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 583 ILE Chi-restraints excluded: chain B residue 752 VAL Chi-restraints excluded: chain B residue 903 LEU Chi-restraints excluded: chain B residue 961 MET Chi-restraints excluded: chain B residue 1512 THR Chi-restraints excluded: chain B residue 1767 VAL Chi-restraints excluded: chain B residue 2294 ASP Chi-restraints excluded: chain B residue 2490 MET Chi-restraints excluded: chain B residue 2973 PHE Chi-restraints excluded: chain B residue 3555 ASN Chi-restraints excluded: chain B residue 3700 GLN Chi-restraints excluded: chain B residue 3993 LEU Chi-restraints excluded: chain B residue 4020 GLN Chi-restraints excluded: chain B residue 4044 MET Chi-restraints excluded: chain B residue 4059 LEU Chi-restraints excluded: chain B residue 4065 PHE Chi-restraints excluded: chain B residue 4138 ASP Chi-restraints excluded: chain B residue 4146 LEU Chi-restraints excluded: chain B residue 4157 ASP Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4567 LEU Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4651 THR Chi-restraints excluded: chain B residue 4681 LEU Chi-restraints excluded: chain B residue 4695 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4743 MET Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4844 LEU Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4853 VAL Chi-restraints excluded: chain B residue 4870 ASP Chi-restraints excluded: chain B residue 4928 LEU Chi-restraints excluded: chain B residue 4942 GLU Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4992 LEU Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain C residue 202 MET Chi-restraints excluded: chain C residue 223 PHE Chi-restraints excluded: chain C residue 239 ASP Chi-restraints excluded: chain C residue 276 TRP Chi-restraints excluded: chain C residue 301 VAL Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 397 GLU Chi-restraints excluded: chain C residue 583 ILE Chi-restraints excluded: chain C residue 752 VAL Chi-restraints excluded: chain C residue 903 LEU Chi-restraints excluded: chain C residue 961 MET Chi-restraints excluded: chain C residue 1512 THR Chi-restraints excluded: chain C residue 1767 VAL Chi-restraints excluded: chain C residue 2294 ASP Chi-restraints excluded: chain C residue 2490 MET Chi-restraints excluded: chain C residue 2973 PHE Chi-restraints excluded: chain C residue 3555 ASN Chi-restraints excluded: chain C residue 3700 GLN Chi-restraints excluded: chain C residue 3993 LEU Chi-restraints excluded: chain C residue 4020 GLN Chi-restraints excluded: chain C residue 4044 MET Chi-restraints excluded: chain C residue 4059 LEU Chi-restraints excluded: chain C residue 4065 PHE Chi-restraints excluded: chain C residue 4138 ASP Chi-restraints excluded: chain C residue 4146 LEU Chi-restraints excluded: chain C residue 4157 ASP Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4567 LEU Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4585 SER Chi-restraints excluded: chain C residue 4651 THR Chi-restraints excluded: chain C residue 4681 LEU Chi-restraints excluded: chain C residue 4695 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4743 MET Chi-restraints excluded: chain C residue 4800 LEU Chi-restraints excluded: chain C residue 4844 LEU Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4853 VAL Chi-restraints excluded: chain C residue 4870 ASP Chi-restraints excluded: chain C residue 4928 LEU Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4992 LEU Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain D residue 202 MET Chi-restraints excluded: chain D residue 239 ASP Chi-restraints excluded: chain D residue 276 TRP Chi-restraints excluded: chain D residue 301 VAL Chi-restraints excluded: chain D residue 316 PHE Chi-restraints excluded: chain D residue 397 GLU Chi-restraints excluded: chain D residue 583 ILE Chi-restraints excluded: chain D residue 752 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 961 MET Chi-restraints excluded: chain D residue 1512 THR Chi-restraints excluded: chain D residue 1767 VAL Chi-restraints excluded: chain D residue 2294 ASP Chi-restraints excluded: chain D residue 2490 MET Chi-restraints excluded: chain D residue 2973 PHE Chi-restraints excluded: chain D residue 3555 ASN Chi-restraints excluded: chain D residue 3700 GLN Chi-restraints excluded: chain D residue 3993 LEU Chi-restraints excluded: chain D residue 4020 GLN Chi-restraints excluded: chain D residue 4044 MET Chi-restraints excluded: chain D residue 4059 LEU Chi-restraints excluded: chain D residue 4065 PHE Chi-restraints excluded: chain D residue 4138 ASP Chi-restraints excluded: chain D residue 4146 LEU Chi-restraints excluded: chain D residue 4157 ASP Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4567 LEU Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4651 THR Chi-restraints excluded: chain D residue 4681 LEU Chi-restraints excluded: chain D residue 4695 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4743 MET Chi-restraints excluded: chain D residue 4800 LEU Chi-restraints excluded: chain D residue 4844 LEU Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4853 VAL Chi-restraints excluded: chain D residue 4870 ASP Chi-restraints excluded: chain D residue 4928 LEU Chi-restraints excluded: chain D residue 4942 GLU Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4992 LEU Chi-restraints excluded: chain D residue 5034 ASP Chi-restraints excluded: chain E residue 61 GLU Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain F residue 79 ASP Chi-restraints excluded: chain G residue 79 ASP Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 79 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 1567 optimal weight: 30.0000 chunk 1651 optimal weight: 5.9990 chunk 1506 optimal weight: 5.9990 chunk 1605 optimal weight: 0.0670 chunk 1650 optimal weight: 0.7980 chunk 966 optimal weight: 9.9990 chunk 699 optimal weight: 0.9980 chunk 1261 optimal weight: 0.9980 chunk 492 optimal weight: 9.9990 chunk 1451 optimal weight: 5.9990 chunk 1518 optimal weight: 8.9990 overall best weight: 1.7720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2247 GLN ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3214 ASN ** A3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 963 ASN ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2247 GLN ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2351 ASN B3214 ASN ** B3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3851 ASN ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2247 GLN ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C3214 ASN ** C3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C3851 ASN ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2247 GLN ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D2351 ASN ** D2498 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D3851 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8447 moved from start: 0.2997 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 146280 Z= 0.179 Angle : 0.690 15.978 198164 Z= 0.334 Chirality : 0.043 0.367 21780 Planarity : 0.004 0.057 25756 Dihedral : 5.907 157.626 19728 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 19.58 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.27 % Favored : 95.71 % Rotamer: Outliers : 1.20 % Allowed : 14.15 % Favored : 84.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.06), residues: 17832 helix: 0.94 (0.06), residues: 8776 sheet: -0.37 (0.13), residues: 1632 loop : -0.53 (0.08), residues: 7424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A3986 HIS 0.008 0.001 HIS A3771 PHE 0.038 0.001 PHE D 223 TYR 0.025 0.001 TYR B2256 ARG 0.006 0.000 ARG A3539 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 988 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 821 time to evaluate : 12.303 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: A 116 MET cc_start: 0.8845 (mtp) cc_final: 0.8212 (ttm) REVERT: A 202 MET cc_start: 0.9327 (OUTLIER) cc_final: 0.8699 (tpt) REVERT: A 227 MET cc_start: 0.8850 (ptp) cc_final: 0.8414 (mmm) REVERT: A 439 GLU cc_start: 0.9670 (mm-30) cc_final: 0.9337 (pm20) REVERT: A 483 MET cc_start: 0.8757 (mmt) cc_final: 0.8493 (mmp) REVERT: A 667 MET cc_start: 0.8996 (tpt) cc_final: 0.8679 (tpt) REVERT: A 924 MET cc_start: 0.6427 (ppp) cc_final: 0.6196 (ppp) REVERT: A 1573 MET cc_start: 0.7764 (tpt) cc_final: 0.7292 (tpt) REVERT: A 1939 MET cc_start: 0.9379 (ttt) cc_final: 0.8969 (tmm) REVERT: A 2153 MET cc_start: 0.9619 (mmm) cc_final: 0.9125 (mmm) REVERT: A 2178 MET cc_start: 0.9647 (ppp) cc_final: 0.9373 (pmm) REVERT: A 2228 MET cc_start: 0.9202 (ppp) cc_final: 0.8896 (ppp) REVERT: A 2250 MET cc_start: 0.9425 (tpp) cc_final: 0.8709 (tpt) REVERT: A 2256 TYR cc_start: 0.8970 (t80) cc_final: 0.8551 (t80) REVERT: A 2267 MET cc_start: 0.8791 (tpt) cc_final: 0.8286 (tmm) REVERT: A 2618 MET cc_start: 0.9058 (mpp) cc_final: 0.8735 (pmm) REVERT: A 3201 MET cc_start: 0.8439 (tpp) cc_final: 0.8132 (tpp) REVERT: A 3437 MET cc_start: 0.9148 (ptm) cc_final: 0.8437 (ppp) REVERT: A 3700 GLN cc_start: 0.9237 (OUTLIER) cc_final: 0.8832 (mp10) REVERT: A 3758 MET cc_start: 0.9475 (ptp) cc_final: 0.9135 (mpp) REVERT: A 3778 MET cc_start: 0.9670 (mmt) cc_final: 0.9217 (mmm) REVERT: A 3798 LEU cc_start: 0.9744 (mp) cc_final: 0.9523 (tp) REVERT: A 3821 LYS cc_start: 0.9745 (mttm) cc_final: 0.9524 (mmmt) REVERT: A 3836 MET cc_start: 0.8960 (OUTLIER) cc_final: 0.8644 (ppp) REVERT: A 3999 MET cc_start: 0.9038 (mmm) cc_final: 0.8703 (mmm) REVERT: A 4207 MET cc_start: 0.9161 (mmm) cc_final: 0.8854 (mmm) REVERT: A 4244 GLU cc_start: 0.9050 (tm-30) cc_final: 0.8428 (tm-30) REVERT: A 4245 MET cc_start: 0.9176 (mmm) cc_final: 0.8612 (mmm) REVERT: A 4580 TYR cc_start: 0.8720 (OUTLIER) cc_final: 0.7544 (t80) REVERT: A 4627 MET cc_start: 0.8503 (tpp) cc_final: 0.8296 (tmm) REVERT: A 4716 TRP cc_start: 0.9416 (OUTLIER) cc_final: 0.8295 (p-90) REVERT: A 4727 LYS cc_start: 0.9494 (OUTLIER) cc_final: 0.9205 (tttt) REVERT: A 4879 MET cc_start: 0.9428 (tpp) cc_final: 0.8496 (tpp) REVERT: A 4880 MET cc_start: 0.9441 (tpp) cc_final: 0.9097 (mpp) REVERT: A 4887 MET cc_start: 0.9171 (mmm) cc_final: 0.8927 (mmm) REVERT: A 4993 MET cc_start: 0.9040 (tpp) cc_final: 0.8589 (tpp) REVERT: A 5013 MET cc_start: 0.9518 (mmm) cc_final: 0.7304 (mmm) REVERT: A 5020 ASP cc_start: 0.9553 (m-30) cc_final: 0.9086 (p0) REVERT: B 179 TYR cc_start: 0.9315 (m-80) cc_final: 0.8854 (m-80) REVERT: B 196 MET cc_start: 0.9083 (mmp) cc_final: 0.8624 (mpp) REVERT: B 202 MET cc_start: 0.9329 (OUTLIER) cc_final: 0.8700 (tpt) REVERT: B 227 MET cc_start: 0.8815 (ptp) cc_final: 0.8399 (mmm) REVERT: B 439 GLU cc_start: 0.9679 (mm-30) cc_final: 0.9353 (pm20) REVERT: B 483 MET cc_start: 0.8752 (mmt) cc_final: 0.8495 (mmp) REVERT: B 667 MET cc_start: 0.8912 (tpt) cc_final: 0.8559 (tpt) REVERT: B 1260 MET cc_start: 0.8346 (ppp) cc_final: 0.8091 (ppp) REVERT: B 1939 MET cc_start: 0.9454 (ttt) cc_final: 0.9014 (tmm) REVERT: B 2153 MET cc_start: 0.9618 (mmm) cc_final: 0.9122 (mmm) REVERT: B 2178 MET cc_start: 0.9646 (ppp) cc_final: 0.9407 (pmm) REVERT: B 2208 MET cc_start: 0.9510 (ptp) cc_final: 0.9208 (ptp) REVERT: B 2228 MET cc_start: 0.9182 (ppp) cc_final: 0.8952 (ppp) REVERT: B 2250 MET cc_start: 0.9418 (tpp) cc_final: 0.8671 (tpt) REVERT: B 2256 TYR cc_start: 0.9060 (t80) cc_final: 0.8616 (t80) REVERT: B 2490 MET cc_start: 0.8639 (OUTLIER) cc_final: 0.8320 (mmm) REVERT: B 3201 MET cc_start: 0.8443 (tpp) cc_final: 0.8137 (tpp) REVERT: B 3437 MET cc_start: 0.9078 (ptm) cc_final: 0.8359 (ppp) REVERT: B 3524 MET cc_start: 0.7511 (tpt) cc_final: 0.7288 (ppp) REVERT: B 3700 GLN cc_start: 0.9149 (OUTLIER) cc_final: 0.8752 (mp10) REVERT: B 3729 MET cc_start: 0.9756 (mtm) cc_final: 0.9246 (mtm) REVERT: B 3758 MET cc_start: 0.9459 (ptp) cc_final: 0.9126 (mpp) REVERT: B 3798 LEU cc_start: 0.9743 (mp) cc_final: 0.9523 (tp) REVERT: B 3836 MET cc_start: 0.9038 (tmm) cc_final: 0.8773 (tmm) REVERT: B 4000 MET cc_start: 0.9564 (pmm) cc_final: 0.9165 (pmm) REVERT: B 4023 MET cc_start: 0.9582 (tmm) cc_final: 0.9188 (tmm) REVERT: B 4024 VAL cc_start: 0.9864 (m) cc_final: 0.9490 (p) REVERT: B 4047 MET cc_start: 0.9244 (tmm) cc_final: 0.8963 (tmm) REVERT: B 4065 PHE cc_start: 0.9351 (OUTLIER) cc_final: 0.9074 (t80) REVERT: B 4207 MET cc_start: 0.9139 (mmm) cc_final: 0.8830 (mmm) REVERT: B 4245 MET cc_start: 0.9175 (mmm) cc_final: 0.8631 (mmm) REVERT: B 4580 TYR cc_start: 0.8616 (OUTLIER) cc_final: 0.6881 (t80) REVERT: B 4681 LEU cc_start: 0.9736 (OUTLIER) cc_final: 0.9480 (mm) REVERT: B 4716 TRP cc_start: 0.9415 (OUTLIER) cc_final: 0.8418 (p-90) REVERT: B 4879 MET cc_start: 0.9402 (tpp) cc_final: 0.8051 (tpp) REVERT: B 4955 GLU cc_start: 0.8879 (mp0) cc_final: 0.8658 (mp0) REVERT: B 4993 MET cc_start: 0.9034 (tpp) cc_final: 0.8580 (tpp) REVERT: C 179 TYR cc_start: 0.9316 (m-80) cc_final: 0.8855 (m-80) REVERT: C 196 MET cc_start: 0.9083 (mmp) cc_final: 0.8625 (mpp) REVERT: C 227 MET cc_start: 0.8816 (ptp) cc_final: 0.8400 (mmm) REVERT: C 439 GLU cc_start: 0.9679 (mm-30) cc_final: 0.9353 (pm20) REVERT: C 483 MET cc_start: 0.8752 (mmt) cc_final: 0.8495 (mmp) REVERT: C 667 MET cc_start: 0.8911 (tpt) cc_final: 0.8559 (tpt) REVERT: C 1260 MET cc_start: 0.8346 (ppp) cc_final: 0.8090 (ppp) REVERT: C 1939 MET cc_start: 0.9454 (ttt) cc_final: 0.9015 (tmm) REVERT: C 2153 MET cc_start: 0.9618 (mmm) cc_final: 0.9122 (mmm) REVERT: C 2178 MET cc_start: 0.9646 (ppp) cc_final: 0.9406 (pmm) REVERT: C 2208 MET cc_start: 0.9509 (ptp) cc_final: 0.9206 (ptp) REVERT: C 2228 MET cc_start: 0.9183 (ppp) cc_final: 0.8952 (ppp) REVERT: C 2250 MET cc_start: 0.9419 (tpp) cc_final: 0.8672 (tpt) REVERT: C 2256 TYR cc_start: 0.9060 (t80) cc_final: 0.8616 (t80) REVERT: C 2490 MET cc_start: 0.8643 (OUTLIER) cc_final: 0.8335 (mmm) REVERT: C 3201 MET cc_start: 0.8443 (tpp) cc_final: 0.8138 (tpp) REVERT: C 3437 MET cc_start: 0.9078 (ptm) cc_final: 0.8358 (ppp) REVERT: C 3524 MET cc_start: 0.7511 (tpt) cc_final: 0.7288 (ppp) REVERT: C 3700 GLN cc_start: 0.9150 (OUTLIER) cc_final: 0.8752 (mp10) REVERT: C 3729 MET cc_start: 0.9756 (mtm) cc_final: 0.9245 (mtm) REVERT: C 3758 MET cc_start: 0.9459 (ptp) cc_final: 0.9125 (mpp) REVERT: C 3798 LEU cc_start: 0.9742 (mp) cc_final: 0.9523 (tp) REVERT: C 3836 MET cc_start: 0.9037 (tmm) cc_final: 0.8773 (tmm) REVERT: C 4023 MET cc_start: 0.9581 (tmm) cc_final: 0.9188 (tmm) REVERT: C 4024 VAL cc_start: 0.9864 (m) cc_final: 0.9491 (p) REVERT: C 4047 MET cc_start: 0.9225 (tmm) cc_final: 0.8953 (tmm) REVERT: C 4065 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9075 (t80) REVERT: C 4207 MET cc_start: 0.9139 (mmm) cc_final: 0.8831 (mmm) REVERT: C 4245 MET cc_start: 0.9174 (mmm) cc_final: 0.8631 (mmm) REVERT: C 4580 TYR cc_start: 0.8614 (OUTLIER) cc_final: 0.6876 (t80) REVERT: C 4681 LEU cc_start: 0.9736 (OUTLIER) cc_final: 0.9479 (mm) REVERT: C 4716 TRP cc_start: 0.9416 (OUTLIER) cc_final: 0.8419 (p-90) REVERT: C 4879 MET cc_start: 0.9378 (tpp) cc_final: 0.7929 (tpp) REVERT: C 4955 GLU cc_start: 0.8871 (mp0) cc_final: 0.8644 (mp0) REVERT: C 4993 MET cc_start: 0.9044 (tpp) cc_final: 0.8598 (tpp) REVERT: D 179 TYR cc_start: 0.9324 (m-80) cc_final: 0.8880 (m-80) REVERT: D 196 MET cc_start: 0.9131 (mmp) cc_final: 0.8689 (mpp) REVERT: D 202 MET cc_start: 0.9328 (OUTLIER) cc_final: 0.8724 (tpt) REVERT: D 227 MET cc_start: 0.8717 (mmt) cc_final: 0.8501 (mmm) REVERT: D 439 GLU cc_start: 0.9680 (mm-30) cc_final: 0.9352 (pm20) REVERT: D 483 MET cc_start: 0.8843 (mmt) cc_final: 0.8519 (mmp) REVERT: D 667 MET cc_start: 0.8911 (tpt) cc_final: 0.8560 (tpt) REVERT: D 1260 MET cc_start: 0.8406 (ppp) cc_final: 0.8103 (ppp) REVERT: D 1939 MET cc_start: 0.9454 (ttt) cc_final: 0.9015 (tmm) REVERT: D 2153 MET cc_start: 0.9618 (mmm) cc_final: 0.9121 (mmm) REVERT: D 2178 MET cc_start: 0.9646 (ppp) cc_final: 0.9406 (pmm) REVERT: D 2208 MET cc_start: 0.9508 (ptp) cc_final: 0.9205 (ptp) REVERT: D 2228 MET cc_start: 0.9184 (ppp) cc_final: 0.8951 (ppp) REVERT: D 2250 MET cc_start: 0.9417 (tpp) cc_final: 0.8670 (tpt) REVERT: D 2256 TYR cc_start: 0.9061 (t80) cc_final: 0.8618 (t80) REVERT: D 2490 MET cc_start: 0.8600 (OUTLIER) cc_final: 0.8302 (mmm) REVERT: D 3201 MET cc_start: 0.8489 (tpp) cc_final: 0.8177 (tpp) REVERT: D 3437 MET cc_start: 0.9077 (ptm) cc_final: 0.8354 (ppp) REVERT: D 3700 GLN cc_start: 0.9151 (OUTLIER) cc_final: 0.8753 (mp10) REVERT: D 3729 MET cc_start: 0.9756 (mtm) cc_final: 0.9245 (mtm) REVERT: D 3758 MET cc_start: 0.9458 (ptp) cc_final: 0.9125 (mpp) REVERT: D 3798 LEU cc_start: 0.9742 (mp) cc_final: 0.9524 (tp) REVERT: D 3836 MET cc_start: 0.9056 (tmm) cc_final: 0.8767 (tmm) REVERT: D 4000 MET cc_start: 0.9563 (pmm) cc_final: 0.9162 (pmm) REVERT: D 4023 MET cc_start: 0.9582 (tmm) cc_final: 0.9190 (tmm) REVERT: D 4024 VAL cc_start: 0.9864 (m) cc_final: 0.9488 (p) REVERT: D 4047 MET cc_start: 0.9243 (tmm) cc_final: 0.8959 (tmm) REVERT: D 4065 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.9075 (t80) REVERT: D 4207 MET cc_start: 0.9140 (mmm) cc_final: 0.8832 (mmm) REVERT: D 4245 MET cc_start: 0.9172 (mmm) cc_final: 0.8630 (mmm) REVERT: D 4578 LEU cc_start: 0.9486 (mt) cc_final: 0.8630 (mt) REVERT: D 4580 TYR cc_start: 0.8632 (OUTLIER) cc_final: 0.6859 (t80) REVERT: D 4681 LEU cc_start: 0.9737 (OUTLIER) cc_final: 0.9481 (mm) REVERT: D 4716 TRP cc_start: 0.9416 (OUTLIER) cc_final: 0.8418 (p-90) REVERT: D 4879 MET cc_start: 0.9377 (tpp) cc_final: 0.7927 (tpp) REVERT: D 4993 MET cc_start: 0.9045 (tpp) cc_final: 0.8601 (tpp) outliers start: 167 outliers final: 126 residues processed: 946 average time/residue: 1.1681 time to fit residues: 1999.8527 Evaluate side-chains 947 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 795 time to evaluate : 11.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 202 MET Chi-restraints excluded: chain A residue 276 TRP Chi-restraints excluded: chain A residue 301 VAL Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 583 ILE Chi-restraints excluded: chain A residue 603 LEU Chi-restraints excluded: chain A residue 752 VAL Chi-restraints excluded: chain A residue 903 LEU Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 1512 THR Chi-restraints excluded: chain A residue 1608 MET Chi-restraints excluded: chain A residue 1767 VAL Chi-restraints excluded: chain A residue 2973 PHE Chi-restraints excluded: chain A residue 3555 ASN Chi-restraints excluded: chain A residue 3700 GLN Chi-restraints excluded: chain A residue 3836 MET Chi-restraints excluded: chain A residue 3993 LEU Chi-restraints excluded: chain A residue 4020 GLN Chi-restraints excluded: chain A residue 4146 LEU Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4695 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4743 MET Chi-restraints excluded: chain A residue 4800 LEU Chi-restraints excluded: chain A residue 4844 LEU Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4853 VAL Chi-restraints excluded: chain A residue 4924 VAL Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4992 LEU Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 276 TRP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 316 PHE Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 583 ILE Chi-restraints excluded: chain B residue 752 VAL Chi-restraints excluded: chain B residue 903 LEU Chi-restraints excluded: chain B residue 1512 THR Chi-restraints excluded: chain B residue 1767 VAL Chi-restraints excluded: chain B residue 2490 MET Chi-restraints excluded: chain B residue 2973 PHE Chi-restraints excluded: chain B residue 3555 ASN Chi-restraints excluded: chain B residue 3700 GLN Chi-restraints excluded: chain B residue 3993 LEU Chi-restraints excluded: chain B residue 4020 GLN Chi-restraints excluded: chain B residue 4044 MET Chi-restraints excluded: chain B residue 4065 PHE Chi-restraints excluded: chain B residue 4146 LEU Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4643 LEU Chi-restraints excluded: chain B residue 4681 LEU Chi-restraints excluded: chain B residue 4695 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4743 MET Chi-restraints excluded: chain B residue 4844 LEU Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4853 VAL Chi-restraints excluded: chain B residue 4942 GLU Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4992 LEU Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain C residue 202 MET Chi-restraints excluded: chain C residue 276 TRP Chi-restraints excluded: chain C residue 301 VAL Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 397 GLU Chi-restraints excluded: chain C residue 583 ILE Chi-restraints excluded: chain C residue 752 VAL Chi-restraints excluded: chain C residue 903 LEU Chi-restraints excluded: chain C residue 1512 THR Chi-restraints excluded: chain C residue 1767 VAL Chi-restraints excluded: chain C residue 2490 MET Chi-restraints excluded: chain C residue 2973 PHE Chi-restraints excluded: chain C residue 3555 ASN Chi-restraints excluded: chain C residue 3700 GLN Chi-restraints excluded: chain C residue 3993 LEU Chi-restraints excluded: chain C residue 4020 GLN Chi-restraints excluded: chain C residue 4044 MET Chi-restraints excluded: chain C residue 4059 LEU Chi-restraints excluded: chain C residue 4065 PHE Chi-restraints excluded: chain C residue 4146 LEU Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4585 SER Chi-restraints excluded: chain C residue 4643 LEU Chi-restraints excluded: chain C residue 4681 LEU Chi-restraints excluded: chain C residue 4695 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4743 MET Chi-restraints excluded: chain C residue 4844 LEU Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4853 VAL Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4992 LEU Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain D residue 202 MET Chi-restraints excluded: chain D residue 276 TRP Chi-restraints excluded: chain D residue 301 VAL Chi-restraints excluded: chain D residue 316 PHE Chi-restraints excluded: chain D residue 397 GLU Chi-restraints excluded: chain D residue 583 ILE Chi-restraints excluded: chain D residue 752 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 1512 THR Chi-restraints excluded: chain D residue 1767 VAL Chi-restraints excluded: chain D residue 2490 MET Chi-restraints excluded: chain D residue 2973 PHE Chi-restraints excluded: chain D residue 3555 ASN Chi-restraints excluded: chain D residue 3700 GLN Chi-restraints excluded: chain D residue 3993 LEU Chi-restraints excluded: chain D residue 4020 GLN Chi-restraints excluded: chain D residue 4044 MET Chi-restraints excluded: chain D residue 4065 PHE Chi-restraints excluded: chain D residue 4146 LEU Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4681 LEU Chi-restraints excluded: chain D residue 4695 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4743 MET Chi-restraints excluded: chain D residue 4844 LEU Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4853 VAL Chi-restraints excluded: chain D residue 4942 GLU Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4992 LEU Chi-restraints excluded: chain D residue 5034 ASP Chi-restraints excluded: chain E residue 61 GLU Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain F residue 61 GLU Chi-restraints excluded: chain F residue 79 ASP Chi-restraints excluded: chain G residue 61 GLU Chi-restraints excluded: chain G residue 79 ASP Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 79 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 1600 optimal weight: 50.0000 chunk 1054 optimal weight: 5.9990 chunk 1698 optimal weight: 9.9990 chunk 1036 optimal weight: 6.9990 chunk 805 optimal weight: 7.9990 chunk 1180 optimal weight: 7.9990 chunk 1781 optimal weight: 20.0000 chunk 1639 optimal weight: 20.0000 chunk 1418 optimal weight: 3.9990 chunk 147 optimal weight: 9.9990 chunk 1095 optimal weight: 0.8980 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2498 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 479 GLN ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1702 HIS ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3851 ASN ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 479 GLN ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1702 HIS ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C3851 ASN ** C5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1702 HIS ** D2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2498 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D3851 ASN ** D5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8476 moved from start: 0.3191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 146280 Z= 0.260 Angle : 0.711 16.033 198164 Z= 0.349 Chirality : 0.043 0.350 21780 Planarity : 0.004 0.056 25756 Dihedral : 5.899 155.280 19728 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 22.78 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.08 % Favored : 94.90 % Rotamer: Outliers : 1.20 % Allowed : 14.31 % Favored : 84.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.06), residues: 17832 helix: 0.93 (0.06), residues: 8732 sheet: -0.44 (0.13), residues: 1652 loop : -0.55 (0.08), residues: 7448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A1143 HIS 0.011 0.001 HIS A2498 PHE 0.028 0.002 PHE C2973 TYR 0.021 0.002 TYR A2256 ARG 0.007 0.000 ARG D3539 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35664 Ramachandran restraints generated. 17832 Oldfield, 0 Emsley, 17832 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 943 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 776 time to evaluate : 12.383 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 179 TYR cc_start: 0.9388 (m-80) cc_final: 0.8855 (m-80) REVERT: A 227 MET cc_start: 0.8842 (ptp) cc_final: 0.8400 (mmm) REVERT: A 439 GLU cc_start: 0.9693 (mm-30) cc_final: 0.9377 (pm20) REVERT: A 483 MET cc_start: 0.8797 (mmt) cc_final: 0.8454 (mmp) REVERT: A 667 MET cc_start: 0.8901 (tpt) cc_final: 0.8545 (tpt) REVERT: A 924 MET cc_start: 0.6467 (ppp) cc_final: 0.6237 (ppp) REVERT: A 1573 MET cc_start: 0.7779 (tpt) cc_final: 0.7342 (tpt) REVERT: A 2153 MET cc_start: 0.9627 (mmm) cc_final: 0.9118 (mmm) REVERT: A 2178 MET cc_start: 0.9637 (ppp) cc_final: 0.9408 (pmm) REVERT: A 2198 MET cc_start: 0.9267 (mmp) cc_final: 0.8685 (mpp) REVERT: A 2228 MET cc_start: 0.9226 (ppp) cc_final: 0.8951 (ppp) REVERT: A 2250 MET cc_start: 0.9437 (tpp) cc_final: 0.8739 (tpt) REVERT: A 2618 MET cc_start: 0.8893 (mpp) cc_final: 0.8581 (pmm) REVERT: A 3201 MET cc_start: 0.8487 (tpp) cc_final: 0.8173 (tpp) REVERT: A 3437 MET cc_start: 0.9182 (ptm) cc_final: 0.8439 (ppp) REVERT: A 3652 MET cc_start: 0.9686 (mpp) cc_final: 0.9469 (mpp) REVERT: A 3700 GLN cc_start: 0.9261 (OUTLIER) cc_final: 0.8854 (mp10) REVERT: A 3729 MET cc_start: 0.9712 (mtm) cc_final: 0.9191 (mtm) REVERT: A 3758 MET cc_start: 0.9512 (ptp) cc_final: 0.9178 (mpp) REVERT: A 3778 MET cc_start: 0.9696 (mmt) cc_final: 0.9258 (mmm) REVERT: A 3798 LEU cc_start: 0.9757 (mp) cc_final: 0.9528 (tp) REVERT: A 3821 LYS cc_start: 0.9738 (mttm) cc_final: 0.9511 (mmmt) REVERT: A 3984 ARG cc_start: 0.9365 (mtt90) cc_final: 0.9161 (mtp85) REVERT: A 4207 MET cc_start: 0.9072 (mmm) cc_final: 0.8742 (mmm) REVERT: A 4245 MET cc_start: 0.9182 (mmm) cc_final: 0.8665 (mmm) REVERT: A 4580 TYR cc_start: 0.8994 (OUTLIER) cc_final: 0.7656 (t80) REVERT: A 4639 MET cc_start: 0.9496 (mpp) cc_final: 0.9235 (mpp) REVERT: A 4716 TRP cc_start: 0.9428 (OUTLIER) cc_final: 0.8373 (p-90) REVERT: A 4798 MET cc_start: 0.9680 (tpp) cc_final: 0.9012 (mpp) REVERT: A 4879 MET cc_start: 0.9480 (tpp) cc_final: 0.8452 (tpp) REVERT: A 4880 MET cc_start: 0.9424 (tpp) cc_final: 0.9005 (mpp) REVERT: A 4887 MET cc_start: 0.9268 (mmm) cc_final: 0.8994 (mmm) REVERT: A 4954 MET cc_start: 0.9295 (OUTLIER) cc_final: 0.8855 (mmm) REVERT: A 4993 MET cc_start: 0.9100 (tpp) cc_final: 0.8657 (tpp) REVERT: A 5013 MET cc_start: 0.9507 (mmm) cc_final: 0.7253 (mmm) REVERT: A 5020 ASP cc_start: 0.9572 (m-30) cc_final: 0.9136 (p0) REVERT: B 196 MET cc_start: 0.9078 (mmp) cc_final: 0.8555 (mpp) REVERT: B 223 PHE cc_start: 0.8562 (OUTLIER) cc_final: 0.8195 (t80) REVERT: B 227 MET cc_start: 0.8825 (ptp) cc_final: 0.8431 (mmm) REVERT: B 439 GLU cc_start: 0.9688 (mm-30) cc_final: 0.9366 (pm20) REVERT: B 483 MET cc_start: 0.8860 (mmt) cc_final: 0.8535 (mmp) REVERT: B 667 MET cc_start: 0.8891 (tpt) cc_final: 0.8527 (tpt) REVERT: B 924 MET cc_start: 0.6010 (ppp) cc_final: 0.5783 (ppp) REVERT: B 1260 MET cc_start: 0.8336 (ppp) cc_final: 0.8118 (ppp) REVERT: B 1573 MET cc_start: 0.7963 (tpt) cc_final: 0.7630 (tpt) REVERT: B 2153 MET cc_start: 0.9633 (mmm) cc_final: 0.9129 (mmm) REVERT: B 2170 MET cc_start: 0.7713 (tpt) cc_final: 0.7513 (tpt) REVERT: B 2198 MET cc_start: 0.9278 (mmp) cc_final: 0.8657 (mpp) REVERT: B 2228 MET cc_start: 0.9299 (ppp) cc_final: 0.8927 (ppp) REVERT: B 2250 MET cc_start: 0.9450 (tpp) cc_final: 0.8717 (tpt) REVERT: B 2490 MET cc_start: 0.8703 (OUTLIER) cc_final: 0.8370 (mmm) REVERT: B 3201 MET cc_start: 0.8487 (tpp) cc_final: 0.8176 (tpp) REVERT: B 3437 MET cc_start: 0.9104 (ptm) cc_final: 0.8370 (ppp) REVERT: B 3524 MET cc_start: 0.7561 (tpt) cc_final: 0.7264 (tmm) REVERT: B 3652 MET cc_start: 0.9689 (mpp) cc_final: 0.9470 (mpp) REVERT: B 3700 GLN cc_start: 0.9209 (OUTLIER) cc_final: 0.8828 (mp10) REVERT: B 3758 MET cc_start: 0.9493 (ptp) cc_final: 0.9160 (mpp) REVERT: B 3798 LEU cc_start: 0.9756 (mp) cc_final: 0.9529 (tp) REVERT: B 3821 LYS cc_start: 0.9734 (mttm) cc_final: 0.9516 (mmmt) REVERT: B 3836 MET cc_start: 0.8993 (tmm) cc_final: 0.8737 (tmm) REVERT: B 4047 MET cc_start: 0.9244 (tmm) cc_final: 0.8966 (tmm) REVERT: B 4065 PHE cc_start: 0.9424 (OUTLIER) cc_final: 0.9126 (t80) REVERT: B 4207 MET cc_start: 0.9080 (mmm) cc_final: 0.8758 (mmm) REVERT: B 4245 MET cc_start: 0.9173 (mmm) cc_final: 0.8655 (mmm) REVERT: B 4580 TYR cc_start: 0.8663 (OUTLIER) cc_final: 0.6960 (t80) REVERT: B 4681 LEU cc_start: 0.9711 (OUTLIER) cc_final: 0.9447 (mm) REVERT: B 4716 TRP cc_start: 0.9430 (OUTLIER) cc_final: 0.8365 (p-90) REVERT: B 4879 MET cc_start: 0.9425 (tpp) cc_final: 0.8240 (tpp) REVERT: B 4993 MET cc_start: 0.9081 (tpp) cc_final: 0.8642 (tpp) REVERT: C 196 MET cc_start: 0.9077 (mmp) cc_final: 0.8554 (mpp) REVERT: C 223 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.8194 (t80) REVERT: C 227 MET cc_start: 0.8826 (ptp) cc_final: 0.8431 (mmm) REVERT: C 439 GLU cc_start: 0.9688 (mm-30) cc_final: 0.9366 (pm20) REVERT: C 483 MET cc_start: 0.8861 (mmt) cc_final: 0.8534 (mmp) REVERT: C 667 MET cc_start: 0.8890 (tpt) cc_final: 0.8527 (tpt) REVERT: C 924 MET cc_start: 0.6009 (ppp) cc_final: 0.5782 (ppp) REVERT: C 1260 MET cc_start: 0.8336 (ppp) cc_final: 0.8117 (ppp) REVERT: C 1573 MET cc_start: 0.7963 (tpt) cc_final: 0.7630 (tpt) REVERT: C 2153 MET cc_start: 0.9634 (mmm) cc_final: 0.9129 (mmm) REVERT: C 2170 MET cc_start: 0.7713 (tpt) cc_final: 0.7512 (tpt) REVERT: C 2198 MET cc_start: 0.9277 (mmp) cc_final: 0.8656 (mpp) REVERT: C 2228 MET cc_start: 0.9299 (ppp) cc_final: 0.8923 (ppp) REVERT: C 2250 MET cc_start: 0.9450 (tpp) cc_final: 0.8719 (tpt) REVERT: C 2490 MET cc_start: 0.8633 (OUTLIER) cc_final: 0.8324 (mmm) REVERT: C 3201 MET cc_start: 0.8487 (tpp) cc_final: 0.8176 (tpp) REVERT: C 3437 MET cc_start: 0.9105 (ptm) cc_final: 0.8370 (ppp) REVERT: C 3524 MET cc_start: 0.7560 (tpt) cc_final: 0.7263 (tmm) REVERT: C 3652 MET cc_start: 0.9689 (mpp) cc_final: 0.9470 (mpp) REVERT: C 3700 GLN cc_start: 0.9210 (OUTLIER) cc_final: 0.8829 (mp10) REVERT: C 3758 MET cc_start: 0.9493 (ptp) cc_final: 0.9160 (mpp) REVERT: C 3798 LEU cc_start: 0.9755 (mp) cc_final: 0.9528 (tp) REVERT: C 3821 LYS cc_start: 0.9735 (mttm) cc_final: 0.9516 (mmmt) REVERT: C 3836 MET cc_start: 0.8997 (tmm) cc_final: 0.8741 (tmm) REVERT: C 4047 MET cc_start: 0.9185 (tmm) cc_final: 0.8923 (tmm) REVERT: C 4065 PHE cc_start: 0.9427 (OUTLIER) cc_final: 0.9119 (t80) REVERT: C 4207 MET cc_start: 0.9081 (mmm) cc_final: 0.8757 (mmm) REVERT: C 4245 MET cc_start: 0.9172 (mmm) cc_final: 0.8652 (mmm) REVERT: C 4580 TYR cc_start: 0.8661 (OUTLIER) cc_final: 0.6955 (t80) REVERT: C 4681 LEU cc_start: 0.9711 (OUTLIER) cc_final: 0.9446 (mm) REVERT: C 4716 TRP cc_start: 0.9431 (OUTLIER) cc_final: 0.8367 (p-90) REVERT: C 4879 MET cc_start: 0.9448 (tpp) cc_final: 0.8125 (tpp) REVERT: C 4993 MET cc_start: 0.9101 (tpp) cc_final: 0.8662 (tpp) REVERT: D 196 MET cc_start: 0.9169 (mmp) cc_final: 0.8712 (mpp) REVERT: D 227 MET cc_start: 0.8749 (mmt) cc_final: 0.8527 (mmm) REVERT: D 439 GLU cc_start: 0.9688 (mm-30) cc_final: 0.9365 (pm20) REVERT: D 483 MET cc_start: 0.8865 (mmt) cc_final: 0.8553 (mmp) REVERT: D 667 MET cc_start: 0.8891 (tpt) cc_final: 0.8527 (tpt) REVERT: D 924 MET cc_start: 0.6009 (ppp) cc_final: 0.5782 (ppp) REVERT: D 2153 MET cc_start: 0.9633 (mmm) cc_final: 0.9128 (mmm) REVERT: D 2198 MET cc_start: 0.9277 (mmp) cc_final: 0.8656 (mpp) REVERT: D 2228 MET cc_start: 0.9300 (ppp) cc_final: 0.8927 (ppp) REVERT: D 2250 MET cc_start: 0.9450 (tpp) cc_final: 0.8716 (tpt) REVERT: D 2490 MET cc_start: 0.8501 (OUTLIER) cc_final: 0.8216 (mmm) REVERT: D 3201 MET cc_start: 0.8507 (tpp) cc_final: 0.8204 (tpp) REVERT: D 3437 MET cc_start: 0.9101 (ptm) cc_final: 0.8364 (ppp) REVERT: D 3652 MET cc_start: 0.9689 (mpp) cc_final: 0.9471 (mpp) REVERT: D 3700 GLN cc_start: 0.9208 (OUTLIER) cc_final: 0.8827 (mp10) REVERT: D 3758 MET cc_start: 0.9492 (ptp) cc_final: 0.9160 (mpp) REVERT: D 3798 LEU cc_start: 0.9755 (mp) cc_final: 0.9529 (tp) REVERT: D 3821 LYS cc_start: 0.9735 (mttm) cc_final: 0.9516 (mmmt) REVERT: D 3836 MET cc_start: 0.9026 (tmm) cc_final: 0.8749 (tmm) REVERT: D 3984 ARG cc_start: 0.9351 (mtt90) cc_final: 0.9151 (mtp85) REVERT: D 4047 MET cc_start: 0.9244 (tmm) cc_final: 0.8967 (tmm) REVERT: D 4065 PHE cc_start: 0.9425 (OUTLIER) cc_final: 0.9125 (t80) REVERT: D 4207 MET cc_start: 0.9082 (mmm) cc_final: 0.8759 (mmm) REVERT: D 4245 MET cc_start: 0.9171 (mmm) cc_final: 0.8652 (mmm) REVERT: D 4578 LEU cc_start: 0.9503 (mt) cc_final: 0.8629 (mt) REVERT: D 4580 TYR cc_start: 0.8665 (OUTLIER) cc_final: 0.6929 (t80) REVERT: D 4681 LEU cc_start: 0.9711 (OUTLIER) cc_final: 0.9448 (mm) REVERT: D 4716 TRP cc_start: 0.9431 (OUTLIER) cc_final: 0.8366 (p-90) REVERT: D 4879 MET cc_start: 0.9448 (tpp) cc_final: 0.8122 (tpp) REVERT: D 4993 MET cc_start: 0.9102 (tpp) cc_final: 0.8664 (tpp) outliers start: 167 outliers final: 133 residues processed: 898 average time/residue: 1.2872 time to fit residues: 2107.1118 Evaluate side-chains 931 residues out of total 15540 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 774 time to evaluate : 12.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 202 MET Chi-restraints excluded: chain A residue 276 TRP Chi-restraints excluded: chain A residue 301 VAL Chi-restraints excluded: chain A residue 397 GLU Chi-restraints excluded: chain A residue 583 ILE Chi-restraints excluded: chain A residue 603 LEU Chi-restraints excluded: chain A residue 752 VAL Chi-restraints excluded: chain A residue 903 LEU Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 1512 THR Chi-restraints excluded: chain A residue 1608 MET Chi-restraints excluded: chain A residue 1767 VAL Chi-restraints excluded: chain A residue 2294 ASP Chi-restraints excluded: chain A residue 3555 ASN Chi-restraints excluded: chain A residue 3700 GLN Chi-restraints excluded: chain A residue 3987 ASP Chi-restraints excluded: chain A residue 3993 LEU Chi-restraints excluded: chain A residue 4020 GLN Chi-restraints excluded: chain A residue 4146 LEU Chi-restraints excluded: chain A residue 4200 THR Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4584 ASP Chi-restraints excluded: chain A residue 4695 ASP Chi-restraints excluded: chain A residue 4716 TRP Chi-restraints excluded: chain A residue 4722 ARG Chi-restraints excluded: chain A residue 4727 LYS Chi-restraints excluded: chain A residue 4731 ILE Chi-restraints excluded: chain A residue 4743 MET Chi-restraints excluded: chain A residue 4800 LEU Chi-restraints excluded: chain A residue 4844 LEU Chi-restraints excluded: chain A residue 4852 THR Chi-restraints excluded: chain A residue 4853 VAL Chi-restraints excluded: chain A residue 4954 MET Chi-restraints excluded: chain A residue 4992 LEU Chi-restraints excluded: chain A residue 5034 ASP Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 276 TRP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 316 PHE Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 583 ILE Chi-restraints excluded: chain B residue 752 VAL Chi-restraints excluded: chain B residue 903 LEU Chi-restraints excluded: chain B residue 1512 THR Chi-restraints excluded: chain B residue 1767 VAL Chi-restraints excluded: chain B residue 2294 ASP Chi-restraints excluded: chain B residue 2490 MET Chi-restraints excluded: chain B residue 2553 TYR Chi-restraints excluded: chain B residue 3555 ASN Chi-restraints excluded: chain B residue 3700 GLN Chi-restraints excluded: chain B residue 3993 LEU Chi-restraints excluded: chain B residue 4020 GLN Chi-restraints excluded: chain B residue 4044 MET Chi-restraints excluded: chain B residue 4065 PHE Chi-restraints excluded: chain B residue 4146 LEU Chi-restraints excluded: chain B residue 4200 THR Chi-restraints excluded: chain B residue 4580 TYR Chi-restraints excluded: chain B residue 4584 ASP Chi-restraints excluded: chain B residue 4643 LEU Chi-restraints excluded: chain B residue 4681 LEU Chi-restraints excluded: chain B residue 4695 ASP Chi-restraints excluded: chain B residue 4716 TRP Chi-restraints excluded: chain B residue 4722 ARG Chi-restraints excluded: chain B residue 4731 ILE Chi-restraints excluded: chain B residue 4743 MET Chi-restraints excluded: chain B residue 4844 LEU Chi-restraints excluded: chain B residue 4852 THR Chi-restraints excluded: chain B residue 4853 VAL Chi-restraints excluded: chain B residue 4942 GLU Chi-restraints excluded: chain B residue 4954 MET Chi-restraints excluded: chain B residue 4992 LEU Chi-restraints excluded: chain B residue 5034 ASP Chi-restraints excluded: chain C residue 202 MET Chi-restraints excluded: chain C residue 223 PHE Chi-restraints excluded: chain C residue 276 TRP Chi-restraints excluded: chain C residue 301 VAL Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 397 GLU Chi-restraints excluded: chain C residue 583 ILE Chi-restraints excluded: chain C residue 752 VAL Chi-restraints excluded: chain C residue 903 LEU Chi-restraints excluded: chain C residue 961 MET Chi-restraints excluded: chain C residue 1512 THR Chi-restraints excluded: chain C residue 1767 VAL Chi-restraints excluded: chain C residue 2294 ASP Chi-restraints excluded: chain C residue 2490 MET Chi-restraints excluded: chain C residue 2553 TYR Chi-restraints excluded: chain C residue 3555 ASN Chi-restraints excluded: chain C residue 3700 GLN Chi-restraints excluded: chain C residue 4020 GLN Chi-restraints excluded: chain C residue 4044 MET Chi-restraints excluded: chain C residue 4065 PHE Chi-restraints excluded: chain C residue 4146 LEU Chi-restraints excluded: chain C residue 4200 THR Chi-restraints excluded: chain C residue 4580 TYR Chi-restraints excluded: chain C residue 4584 ASP Chi-restraints excluded: chain C residue 4585 SER Chi-restraints excluded: chain C residue 4643 LEU Chi-restraints excluded: chain C residue 4681 LEU Chi-restraints excluded: chain C residue 4695 ASP Chi-restraints excluded: chain C residue 4716 TRP Chi-restraints excluded: chain C residue 4722 ARG Chi-restraints excluded: chain C residue 4731 ILE Chi-restraints excluded: chain C residue 4743 MET Chi-restraints excluded: chain C residue 4844 LEU Chi-restraints excluded: chain C residue 4852 THR Chi-restraints excluded: chain C residue 4853 VAL Chi-restraints excluded: chain C residue 4954 MET Chi-restraints excluded: chain C residue 4992 LEU Chi-restraints excluded: chain C residue 5034 ASP Chi-restraints excluded: chain D residue 202 MET Chi-restraints excluded: chain D residue 276 TRP Chi-restraints excluded: chain D residue 301 VAL Chi-restraints excluded: chain D residue 316 PHE Chi-restraints excluded: chain D residue 397 GLU Chi-restraints excluded: chain D residue 583 ILE Chi-restraints excluded: chain D residue 752 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 961 MET Chi-restraints excluded: chain D residue 1512 THR Chi-restraints excluded: chain D residue 1767 VAL Chi-restraints excluded: chain D residue 2294 ASP Chi-restraints excluded: chain D residue 2490 MET Chi-restraints excluded: chain D residue 2553 TYR Chi-restraints excluded: chain D residue 3555 ASN Chi-restraints excluded: chain D residue 3700 GLN Chi-restraints excluded: chain D residue 3993 LEU Chi-restraints excluded: chain D residue 4020 GLN Chi-restraints excluded: chain D residue 4044 MET Chi-restraints excluded: chain D residue 4065 PHE Chi-restraints excluded: chain D residue 4146 LEU Chi-restraints excluded: chain D residue 4200 THR Chi-restraints excluded: chain D residue 4580 TYR Chi-restraints excluded: chain D residue 4584 ASP Chi-restraints excluded: chain D residue 4643 LEU Chi-restraints excluded: chain D residue 4681 LEU Chi-restraints excluded: chain D residue 4695 ASP Chi-restraints excluded: chain D residue 4716 TRP Chi-restraints excluded: chain D residue 4722 ARG Chi-restraints excluded: chain D residue 4731 ILE Chi-restraints excluded: chain D residue 4743 MET Chi-restraints excluded: chain D residue 4844 LEU Chi-restraints excluded: chain D residue 4852 THR Chi-restraints excluded: chain D residue 4853 VAL Chi-restraints excluded: chain D residue 4942 GLU Chi-restraints excluded: chain D residue 4954 MET Chi-restraints excluded: chain D residue 4992 LEU Chi-restraints excluded: chain D residue 5034 ASP Chi-restraints excluded: chain E residue 61 GLU Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain F residue 61 GLU Chi-restraints excluded: chain F residue 79 ASP Chi-restraints excluded: chain G residue 61 GLU Chi-restraints excluded: chain G residue 79 ASP Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 79 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1788 random chunks: chunk 869 optimal weight: 10.0000 chunk 1126 optimal weight: 8.9990 chunk 1510 optimal weight: 7.9990 chunk 434 optimal weight: 0.9980 chunk 1307 optimal weight: 2.9990 chunk 209 optimal weight: 0.3980 chunk 394 optimal weight: 0.1980 chunk 1420 optimal weight: 8.9990 chunk 594 optimal weight: 9.9990 chunk 1458 optimal weight: 5.9990 chunk 179 optimal weight: 20.0000 overall best weight: 2.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 760 ASN ** A 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2498 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A3851 ASN ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2498 HIS B2933 ASN ** B3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3851 ASN ** C 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2933 ASN ** C3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C3851 ASN C3895 HIS ** D 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2498 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D3851 ASN D3895 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3703 r_free = 0.3703 target = 0.052330 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3215 r_free = 0.3215 target = 0.035560 restraints weight = 2903795.797| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.037107 restraints weight = 1613311.153| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3233 r_free = 0.3233 target = 0.037146 restraints weight = 821725.716| |-----------------------------------------------------------------------------| r_work (final): 0.3118 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3118 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3118 r_free = 0.3118 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3117 r_free = 0.3117 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.02 number of occupancies < 0.1: 28 | |-----------------------------------------------------------------------------| r_final: 0.3117 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8494 moved from start: 0.3126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 146280 Z= 0.182 Angle : 0.702 16.564 198164 Z= 0.336 Chirality : 0.043 0.334 21780 Planarity : 0.004 0.056 25756 Dihedral : 5.798 153.441 19728 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 19.79 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.43 % Favored : 95.54 % Rotamer: Outliers : 1.14 % Allowed : 14.46 % Favored : 84.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.34 (0.07), residues: 17832 helix: 1.02 (0.06), residues: 8736 sheet: -0.38 (0.13), residues: 1652 loop : -0.49 (0.08), residues: 7444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A1143 HIS 0.008 0.001 HIS A3771 PHE 0.028 0.001 PHE C2973 TYR 0.018 0.001 TYR A3720 ARG 0.006 0.000 ARG D3539 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 35721.15 seconds wall clock time: 626 minutes 24.40 seconds (37584.40 seconds total)