Starting phenix.real_space_refine on Fri Sep 19 07:01:57 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6bwi_7299/09_2025/6bwi_7299.cif Found real_map, /net/cci-nas-00/data/ceres_data/6bwi_7299/09_2025/6bwi_7299.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/6bwi_7299/09_2025/6bwi_7299.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6bwi_7299/09_2025/6bwi_7299.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/6bwi_7299/09_2025/6bwi_7299.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6bwi_7299/09_2025/6bwi_7299.map" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs 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= 0.000 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 92 5.16 5 Na 5 4.78 5 C 15310 2.51 5 N 4064 2.21 5 O 4020 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 67 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5805/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 23491 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 5649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 816, 5649 Classifications: {'peptide': 816} Incomplete info: {'truncation_to_alanine': 290} Link IDs: {'PTRANS': 24, 'TRANS': 791} Chain breaks: 13 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 764 Unresolved non-hydrogen angles: 1057 Unresolved non-hydrogen dihedrals: 501 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'UNK:plan-1': 195, 'GLU:plan': 15, 'ASP:plan': 11, 'GLN:plan1': 6, 'ARG:plan': 10, 'TRP:plan': 1, 'PHE:plan': 4, 'HIS:plan': 2, 'ASN:plan1': 3, 'TYR:plan': 3} Unresolved non-hydrogen planarities: 435 Chain: "B" Number of atoms: 5644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 816, 5644 Classifications: {'peptide': 816} Incomplete info: {'truncation_to_alanine': 291} Link IDs: {'PTRANS': 24, 'TRANS': 791} Chain breaks: 13 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 770 Unresolved non-hydrogen angles: 1065 Unresolved non-hydrogen dihedrals: 507 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'UNK:plan-1': 195, 'GLU:plan': 15, 'ASP:plan': 11, 'GLN:plan1': 6, 'ARG:plan': 10, 'TRP:plan': 1, 'PHE:plan': 4, 'HIS:plan': 3, 'ASN:plan1': 3, 'TYR:plan': 3} Unresolved non-hydrogen planarities: 440 Chain: "C" Number of atoms: 5644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 816, 5644 Classifications: {'peptide': 816} Incomplete info: {'truncation_to_alanine': 291} Link IDs: {'PTRANS': 24, 'TRANS': 791} Chain breaks: 13 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 770 Unresolved non-hydrogen angles: 1065 Unresolved non-hydrogen dihedrals: 507 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'UNK:plan-1': 195, 'GLU:plan': 15, 'ASP:plan': 11, 'GLN:plan1': 6, 'ARG:plan': 10, 'TRP:plan': 1, 'PHE:plan': 4, 'HIS:plan': 3, 'ASN:plan1': 3, 'TYR:plan': 3} Unresolved non-hydrogen planarities: 440 Chain: "D" Number of atoms: 5649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 816, 5649 Classifications: {'peptide': 816} Incomplete info: {'truncation_to_alanine': 290} Link IDs: {'PTRANS': 24, 'TRANS': 791} Chain breaks: 13 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 764 Unresolved non-hydrogen angles: 1057 Unresolved non-hydrogen dihedrals: 501 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'UNK:plan-1': 195, 'GLU:plan': 15, 'ASP:plan': 11, 'GLN:plan1': 6, 'ARG:plan': 10, 'TRP:plan': 1, 'PHE:plan': 4, 'HIS:plan': 2, 'ASN:plan1': 3, 'TYR:plan': 3} Unresolved non-hydrogen planarities: 435 Chain: "A" Number of atoms: 228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 228 Unusual residues: {' NA': 3, 'NAG': 1, 'Y01': 6} Classifications: {'undetermined': 10} Link IDs: {None: 9} Chain: "B" Number of atoms: 227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 227 Unusual residues: {' NA': 2, 'NAG': 1, 'Y01': 6} Classifications: {'undetermined': 9} Link IDs: {None: 8} Chain: "C" Number of atoms: 190 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 190 Unusual residues: {'NAG': 1, 'Y01': 5} Classifications: {'undetermined': 6} Link IDs: {None: 5} Chain: "D" Number of atoms: 260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 260 Unusual residues: {'NAG': 1, 'Y01': 7} Classifications: {'undetermined': 8} Link IDs: {None: 7} Time building chain proxies: 6.44, per 1000 atoms: 0.27 Number of scatterers: 23491 At special positions: 0 Unit cell: (131.61, 131.61, 153.75, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 92 16.00 Na 5 11.00 O 4020 8.00 N 4064 7.00 C 15310 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 993 " - pdb=" SG CYS A1011 " distance=2.18 Simple disulfide: pdb=" SG CYS B 993 " - pdb=" SG CYS B1011 " distance=1.89 Simple disulfide: pdb=" SG CYS C 993 " - pdb=" SG CYS C1011 " distance=1.51 Simple disulfide: pdb=" SG CYS D 993 " - pdb=" SG CYS D1011 " distance=1.54 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=4, symmetry=0 Links applied NAG-ASN " NAG A1210 " - " ASN A 992 " " NAG B1209 " - " ASN B 992 " " NAG D1208 " - " ASN D 992 " Number of additional bonds: simple=4, symmetry=0 Coordination: Other bonds: Time building additional restraints: 1.83 Conformation dependent library (CDL) restraints added in 858.8 milliseconds Enol-peptide restraints added in 953.7 nanoseconds 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6280 Finding SS restraints... Secondary structure from input PDB file: 172 helices and 8 sheets defined 83.1% alpha, 1.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.92 Creating SS restraints... Processing helix chain 'A' and resid 5 through 9 removed outlier: 3.860A pdb=" N UNK A 9 " --> pdb=" O UNK A 6 " (cutoff:3.500A) Processing helix chain 'A' and resid 13 through 26 Processing helix chain 'A' and resid 32 through 44 removed outlier: 3.973A pdb=" N UNK A 44 " --> pdb=" O UNK A 40 " (cutoff:3.500A) Processing helix chain 'A' and resid 53 through 62 removed outlier: 4.042A pdb=" N UNK A 58 " --> pdb=" O UNK A 54 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N UNK A 59 " --> pdb=" O UNK A 55 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 86 Processing helix chain 'A' and resid 204 through 210 Processing helix chain 'A' and resid 212 through 217 Processing helix chain 'A' and resid 228 through 234 removed outlier: 3.531A pdb=" N UNK A 232 " --> pdb=" O UNK A 228 " (cutoff:3.500A) Processing helix chain 'A' and resid 237 through 242 removed outlier: 3.744A pdb=" N UNK A 241 " --> pdb=" O UNK A 237 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N UNK A 242 " --> pdb=" O UNK A 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 237 through 242' Processing helix chain 'A' and resid 261 through 276 Processing helix chain 'A' and resid 396 through 403 removed outlier: 3.519A pdb=" N TRP A 403 " --> pdb=" O LEU A 399 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 412 removed outlier: 3.766A pdb=" N ALA A 409 " --> pdb=" O ARG A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 421 through 432 removed outlier: 4.731A pdb=" N ALA A 427 " --> pdb=" O PHE A 423 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER A 428 " --> pdb=" O HIS A 424 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU A 429 " --> pdb=" O LEU A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 436 through 440 removed outlier: 3.532A pdb=" N GLU A 439 " --> pdb=" O ASP A 436 " (cutoff:3.500A) Processing helix chain 'A' and resid 458 through 465 Processing helix chain 'A' and resid 473 through 479 Processing helix chain 'A' and resid 537 through 544 Processing helix chain 'A' and resid 560 through 568 removed outlier: 3.526A pdb=" N LEU A 564 " --> pdb=" O SER A 560 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N TRP A 565 " --> pdb=" O ASP A 561 " (cutoff:3.500A) Processing helix chain 'A' and resid 571 through 581 Processing helix chain 'A' and resid 584 through 591 removed outlier: 3.673A pdb=" N SER A 588 " --> pdb=" O ASN A 584 " (cutoff:3.500A) Processing helix chain 'A' and resid 595 through 602 Processing helix chain 'A' and resid 610 through 634 removed outlier: 4.728A pdb=" N ALA A 616 " --> pdb=" O ARG A 612 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ARG A 632 " --> pdb=" O GLY A 628 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N SER A 633 " --> pdb=" O GLU A 629 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N SER A 634 " --> pdb=" O CYS A 630 " (cutoff:3.500A) Processing helix chain 'A' and resid 634 through 643 removed outlier: 3.590A pdb=" N LEU A 643 " --> pdb=" O ALA A 639 " (cutoff:3.500A) Processing helix chain 'A' and resid 652 through 658 removed outlier: 3.691A pdb=" N LEU A 657 " --> pdb=" O THR A 653 " (cutoff:3.500A) Processing helix chain 'A' and resid 663 through 668 removed outlier: 3.786A pdb=" N PHE A 667 " --> pdb=" O ALA A 663 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA A 668 " --> pdb=" O ARG A 664 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 663 through 668' Processing helix chain 'A' and resid 672 through 681 Processing helix chain 'A' and resid 689 through 695 Processing helix chain 'A' and resid 698 through 703 removed outlier: 3.551A pdb=" N LEU A 702 " --> pdb=" O PHE A 698 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ILE A 703 " --> pdb=" O CYS A 699 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 698 through 703' Processing helix chain 'A' and resid 768 through 770 No H-bonds generated for 'chain 'A' and resid 768 through 770' Processing helix chain 'A' and resid 771 through 776 Processing helix chain 'A' and resid 780 through 803 removed outlier: 3.962A pdb=" N VAL A 803 " --> pdb=" O ARG A 799 " (cutoff:3.500A) Processing helix chain 'A' and resid 814 through 832 removed outlier: 3.792A pdb=" N TYR A 818 " --> pdb=" O GLU A 814 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG A 830 " --> pdb=" O CYS A 826 " (cutoff:3.500A) Processing helix chain 'A' and resid 853 through 860 Processing helix chain 'A' and resid 866 through 884 removed outlier: 3.550A pdb=" N LEU A 877 " --> pdb=" O THR A 873 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLY A 880 " --> pdb=" O LEU A 876 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N CYS A 881 " --> pdb=" O LEU A 877 " (cutoff:3.500A) Processing helix chain 'A' and resid 890 through 910 removed outlier: 3.565A pdb=" N VAL A 894 " --> pdb=" O LEU A 890 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU A 906 " --> pdb=" O PHE A 902 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N LEU A 907 " --> pdb=" O THR A 903 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N HIS A 908 " --> pdb=" O VAL A 904 " (cutoff:3.500A) Processing helix chain 'A' and resid 917 through 926 removed outlier: 3.900A pdb=" N VAL A 921 " --> pdb=" O GLY A 917 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N SER A 924 " --> pdb=" O ILE A 920 " (cutoff:3.500A) Processing helix chain 'A' and resid 926 through 952 removed outlier: 3.949A pdb=" N VAL A 930 " --> pdb=" O MET A 926 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N VAL A 942 " --> pdb=" O GLY A 938 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLU A 949 " --> pdb=" O GLY A 945 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N GLY A 950 " --> pdb=" O VAL A 946 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU A 951 " --> pdb=" O ALA A 947 " (cutoff:3.500A) Processing helix chain 'A' and resid 958 through 966 Processing helix chain 'A' and resid 1017 through 1031 removed outlier: 3.674A pdb=" N VAL A1021 " --> pdb=" O ASN A1017 " (cutoff:3.500A) Processing helix chain 'A' and resid 1035 through 1068 removed outlier: 4.285A pdb=" N ALA A1041 " --> pdb=" O ASN A1037 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N GLY A1048 " --> pdb=" O SER A1044 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N LYS A1049 " --> pdb=" O TYR A1045 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N TYR A1063 " --> pdb=" O LYS A1059 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N ARG A1064 " --> pdb=" O ALA A1060 " (cutoff:3.500A) Processing helix chain 'A' and resid 1081 through 1090 removed outlier: 4.193A pdb=" N LEU A1085 " --> pdb=" O VAL A1081 " (cutoff:3.500A) Processing helix chain 'A' and resid 1116 through 1137 removed outlier: 4.000A pdb=" N ALA A1135 " --> pdb=" O ASN A1131 " (cutoff:3.500A) Processing helix chain 'A' and resid 1145 through 1172 removed outlier: 3.545A pdb=" N LEU A1172 " --> pdb=" O TYR A1168 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 9 removed outlier: 3.862A pdb=" N UNK B 9 " --> pdb=" O UNK B 6 " (cutoff:3.500A) Processing helix chain 'B' and resid 13 through 26 Processing helix chain 'B' and resid 32 through 44 removed outlier: 3.973A pdb=" N UNK B 44 " --> pdb=" O UNK B 40 " (cutoff:3.500A) Processing helix chain 'B' and resid 53 through 62 removed outlier: 4.043A pdb=" N UNK B 58 " --> pdb=" O UNK B 54 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N UNK B 59 " --> pdb=" O UNK B 55 " (cutoff:3.500A) Processing helix chain 'B' and resid 74 through 86 Processing helix chain 'B' and resid 204 through 210 Processing helix chain 'B' and resid 212 through 217 Processing helix chain 'B' and resid 228 through 234 removed outlier: 3.531A pdb=" N UNK B 232 " --> pdb=" O UNK B 228 " (cutoff:3.500A) Processing helix chain 'B' and resid 237 through 242 removed outlier: 3.744A pdb=" N UNK B 241 " --> pdb=" O UNK B 237 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N UNK B 242 " --> pdb=" O UNK B 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 237 through 242' Processing helix chain 'B' and resid 261 through 276 Processing helix chain 'B' and resid 396 through 403 removed outlier: 3.519A pdb=" N TRP B 403 " --> pdb=" O LEU B 399 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 412 removed outlier: 3.765A pdb=" N ALA B 409 " --> pdb=" O ARG B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 421 through 432 removed outlier: 4.731A pdb=" N ALA B 427 " --> pdb=" O PHE B 423 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER B 428 " --> pdb=" O HIS B 424 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU B 429 " --> pdb=" O LEU B 425 " (cutoff:3.500A) Processing helix chain 'B' and resid 436 through 440 removed outlier: 3.531A pdb=" N GLU B 439 " --> pdb=" O ASP B 436 " (cutoff:3.500A) Processing helix chain 'B' and resid 458 through 465 Processing helix chain 'B' and resid 473 through 479 Processing helix chain 'B' and resid 537 through 544 Processing helix chain 'B' and resid 560 through 568 removed outlier: 3.526A pdb=" N LEU B 564 " --> pdb=" O SER B 560 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TRP B 565 " --> pdb=" O ASP B 561 " (cutoff:3.500A) Processing helix chain 'B' and resid 571 through 581 Processing helix chain 'B' and resid 585 through 591 Processing helix chain 'B' and resid 595 through 602 Processing helix chain 'B' and resid 610 through 634 removed outlier: 4.728A pdb=" N ALA B 616 " --> pdb=" O ARG B 612 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ARG B 632 " --> pdb=" O GLY B 628 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER B 633 " --> pdb=" O GLU B 629 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N SER B 634 " --> pdb=" O CYS B 630 " (cutoff:3.500A) Processing helix chain 'B' and resid 634 through 643 removed outlier: 3.590A pdb=" N LEU B 643 " --> pdb=" O ALA B 639 " (cutoff:3.500A) Processing helix chain 'B' and resid 652 through 658 removed outlier: 3.691A pdb=" N LEU B 657 " --> pdb=" O THR B 653 " (cutoff:3.500A) Processing helix chain 'B' and resid 663 through 668 removed outlier: 3.786A pdb=" N PHE B 667 " --> pdb=" O ALA B 663 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA B 668 " --> pdb=" O ARG B 664 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 663 through 668' Processing helix chain 'B' and resid 672 through 681 Processing helix chain 'B' and resid 689 through 695 Processing helix chain 'B' and resid 698 through 703 removed outlier: 3.551A pdb=" N LEU B 702 " --> pdb=" O PHE B 698 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ILE B 703 " --> pdb=" O CYS B 699 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 698 through 703' Processing helix chain 'B' and resid 768 through 770 No H-bonds generated for 'chain 'B' and resid 768 through 770' Processing helix chain 'B' and resid 771 through 776 Processing helix chain 'B' and resid 780 through 803 removed outlier: 3.961A pdb=" N VAL B 803 " --> pdb=" O ARG B 799 " (cutoff:3.500A) Processing helix chain 'B' and resid 814 through 832 removed outlier: 3.792A pdb=" N TYR B 818 " --> pdb=" O GLU B 814 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG B 830 " --> pdb=" O CYS B 826 " (cutoff:3.500A) Processing helix chain 'B' and resid 854 through 860 Processing helix chain 'B' and resid 866 through 884 removed outlier: 3.550A pdb=" N LEU B 877 " --> pdb=" O THR B 873 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY B 880 " --> pdb=" O LEU B 876 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N CYS B 881 " --> pdb=" O LEU B 877 " (cutoff:3.500A) Processing helix chain 'B' and resid 890 through 910 removed outlier: 3.565A pdb=" N VAL B 894 " --> pdb=" O LEU B 890 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU B 906 " --> pdb=" O PHE B 902 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N LEU B 907 " --> pdb=" O THR B 903 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N HIS B 908 " --> pdb=" O VAL B 904 " (cutoff:3.500A) Processing helix chain 'B' and resid 917 through 926 removed outlier: 3.901A pdb=" N VAL B 921 " --> pdb=" O GLY B 917 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER B 924 " --> pdb=" O ILE B 920 " (cutoff:3.500A) Processing helix chain 'B' and resid 926 through 952 removed outlier: 3.948A pdb=" N VAL B 930 " --> pdb=" O MET B 926 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N VAL B 942 " --> pdb=" O GLY B 938 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLU B 949 " --> pdb=" O GLY B 945 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N GLY B 950 " --> pdb=" O VAL B 946 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU B 951 " --> pdb=" O ALA B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 958 through 966 Processing helix chain 'B' and resid 1017 through 1034 removed outlier: 3.675A pdb=" N VAL B1021 " --> pdb=" O ASN B1017 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASN B1032 " --> pdb=" O LEU B1028 " (cutoff:3.500A) Processing helix chain 'B' and resid 1035 through 1069 removed outlier: 4.285A pdb=" N ALA B1041 " --> pdb=" O ASN B1037 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLY B1048 " --> pdb=" O SER B1044 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LYS B1049 " --> pdb=" O TYR B1045 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N TYR B1063 " --> pdb=" O LYS B1059 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N ARG B1064 " --> pdb=" O ALA B1060 " (cutoff:3.500A) Processing helix chain 'B' and resid 1081 through 1090 removed outlier: 4.192A pdb=" N LEU B1085 " --> pdb=" O VAL B1081 " (cutoff:3.500A) Processing helix chain 'B' and resid 1116 through 1137 removed outlier: 3.999A pdb=" N ALA B1135 " --> pdb=" O ASN B1131 " (cutoff:3.500A) Processing helix chain 'B' and resid 1145 through 1172 removed outlier: 3.545A pdb=" N LEU B1172 " --> pdb=" O TYR B1168 " (cutoff:3.500A) Processing helix chain 'C' and resid 5 through 9 removed outlier: 3.861A pdb=" N UNK C 9 " --> pdb=" O UNK C 6 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 26 Processing helix chain 'C' and resid 32 through 44 removed outlier: 3.972A pdb=" N UNK C 44 " --> pdb=" O UNK C 40 " (cutoff:3.500A) Processing helix chain 'C' and resid 53 through 62 removed outlier: 4.043A pdb=" N UNK C 58 " --> pdb=" O UNK C 54 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N UNK C 59 " --> pdb=" O UNK C 55 " (cutoff:3.500A) Processing helix chain 'C' and resid 74 through 86 Processing helix chain 'C' and resid 204 through 210 Processing helix chain 'C' and resid 212 through 217 Processing helix chain 'C' and resid 228 through 234 removed outlier: 3.531A pdb=" N UNK C 232 " --> pdb=" O UNK C 228 " (cutoff:3.500A) Processing helix chain 'C' and resid 237 through 242 removed outlier: 3.743A pdb=" N UNK C 241 " --> pdb=" O UNK C 237 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N UNK C 242 " --> pdb=" O UNK C 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 237 through 242' Processing helix chain 'C' and resid 261 through 276 Processing helix chain 'C' and resid 396 through 403 removed outlier: 3.518A pdb=" N TRP C 403 " --> pdb=" O LEU C 399 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 412 removed outlier: 3.765A pdb=" N ALA C 409 " --> pdb=" O ARG C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 421 through 432 removed outlier: 4.731A pdb=" N ALA C 427 " --> pdb=" O PHE C 423 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER C 428 " --> pdb=" O HIS C 424 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU C 429 " --> pdb=" O LEU C 425 " (cutoff:3.500A) Processing helix chain 'C' and resid 436 through 440 removed outlier: 3.532A pdb=" N GLU C 439 " --> pdb=" O ASP C 436 " (cutoff:3.500A) Processing helix chain 'C' and resid 458 through 465 Processing helix chain 'C' and resid 473 through 479 Processing helix chain 'C' and resid 537 through 544 Processing helix chain 'C' and resid 560 through 568 removed outlier: 3.526A pdb=" N LEU C 564 " --> pdb=" O SER C 560 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N TRP C 565 " --> pdb=" O ASP C 561 " (cutoff:3.500A) Processing helix chain 'C' and resid 571 through 581 Processing helix chain 'C' and resid 585 through 591 Processing helix chain 'C' and resid 595 through 602 Processing helix chain 'C' and resid 610 through 634 removed outlier: 4.727A pdb=" N ALA C 616 " --> pdb=" O ARG C 612 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ARG C 632 " --> pdb=" O GLY C 628 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N SER C 633 " --> pdb=" O GLU C 629 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N SER C 634 " --> pdb=" O CYS C 630 " (cutoff:3.500A) Processing helix chain 'C' and resid 634 through 643 removed outlier: 3.590A pdb=" N LEU C 643 " --> pdb=" O ALA C 639 " (cutoff:3.500A) Processing helix chain 'C' and resid 652 through 658 removed outlier: 3.691A pdb=" N LEU C 657 " --> pdb=" O THR C 653 " (cutoff:3.500A) Processing helix chain 'C' and resid 663 through 668 removed outlier: 3.786A pdb=" N PHE C 667 " --> pdb=" O ALA C 663 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA C 668 " --> pdb=" O ARG C 664 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 663 through 668' Processing helix chain 'C' and resid 672 through 681 Processing helix chain 'C' and resid 689 through 695 Processing helix chain 'C' and resid 698 through 703 removed outlier: 3.551A pdb=" N LEU C 702 " --> pdb=" O PHE C 698 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ILE C 703 " --> pdb=" O CYS C 699 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 698 through 703' Processing helix chain 'C' and resid 768 through 770 No H-bonds generated for 'chain 'C' and resid 768 through 770' Processing helix chain 'C' and resid 771 through 776 Processing helix chain 'C' and resid 780 through 803 removed outlier: 3.961A pdb=" N VAL C 803 " --> pdb=" O ARG C 799 " (cutoff:3.500A) Processing helix chain 'C' and resid 814 through 832 removed outlier: 3.792A pdb=" N TYR C 818 " --> pdb=" O GLU C 814 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG C 830 " --> pdb=" O CYS C 826 " (cutoff:3.500A) Processing helix chain 'C' and resid 854 through 860 Processing helix chain 'C' and resid 866 through 884 removed outlier: 3.550A pdb=" N LEU C 877 " --> pdb=" O THR C 873 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY C 880 " --> pdb=" O LEU C 876 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N CYS C 881 " --> pdb=" O LEU C 877 " (cutoff:3.500A) Processing helix chain 'C' and resid 890 through 910 removed outlier: 3.565A pdb=" N VAL C 894 " --> pdb=" O LEU C 890 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU C 906 " --> pdb=" O PHE C 902 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LEU C 907 " --> pdb=" O THR C 903 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N HIS C 908 " --> pdb=" O VAL C 904 " (cutoff:3.500A) Processing helix chain 'C' and resid 917 through 926 removed outlier: 3.900A pdb=" N VAL C 921 " --> pdb=" O GLY C 917 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N SER C 924 " --> pdb=" O ILE C 920 " (cutoff:3.500A) Processing helix chain 'C' and resid 926 through 952 removed outlier: 3.949A pdb=" N VAL C 930 " --> pdb=" O MET C 926 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N VAL C 942 " --> pdb=" O GLY C 938 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLU C 949 " --> pdb=" O GLY C 945 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N GLY C 950 " --> pdb=" O VAL C 946 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU C 951 " --> pdb=" O ALA C 947 " (cutoff:3.500A) Processing helix chain 'C' and resid 958 through 966 Processing helix chain 'C' and resid 1017 through 1034 removed outlier: 3.675A pdb=" N VAL C1021 " --> pdb=" O ASN C1017 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASN C1032 " --> pdb=" O LEU C1028 " (cutoff:3.500A) Processing helix chain 'C' and resid 1035 through 1068 removed outlier: 4.286A pdb=" N ALA C1041 " --> pdb=" O ASN C1037 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLY C1048 " --> pdb=" O SER C1044 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N LYS C1049 " --> pdb=" O TYR C1045 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N TYR C1063 " --> pdb=" O LYS C1059 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N ARG C1064 " --> pdb=" O ALA C1060 " (cutoff:3.500A) Processing helix chain 'C' and resid 1081 through 1090 removed outlier: 4.193A pdb=" N LEU C1085 " --> pdb=" O VAL C1081 " (cutoff:3.500A) Processing helix chain 'C' and resid 1116 through 1137 removed outlier: 4.000A pdb=" N ALA C1135 " --> pdb=" O ASN C1131 " (cutoff:3.500A) Processing helix chain 'C' and resid 1145 through 1172 removed outlier: 3.545A pdb=" N LEU C1172 " --> pdb=" O TYR C1168 " (cutoff:3.500A) Processing helix chain 'D' and resid 5 through 9 removed outlier: 3.861A pdb=" N UNK D 9 " --> pdb=" O UNK D 6 " (cutoff:3.500A) Processing helix chain 'D' and resid 13 through 26 Processing helix chain 'D' and resid 32 through 44 removed outlier: 3.974A pdb=" N UNK D 44 " --> pdb=" O UNK D 40 " (cutoff:3.500A) Processing helix chain 'D' and resid 53 through 62 removed outlier: 4.042A pdb=" N UNK D 58 " --> pdb=" O UNK D 54 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N UNK D 59 " --> pdb=" O UNK D 55 " (cutoff:3.500A) Processing helix chain 'D' and resid 74 through 86 Processing helix chain 'D' and resid 204 through 210 Processing helix chain 'D' and resid 212 through 217 Processing helix chain 'D' and resid 228 through 234 removed outlier: 3.531A pdb=" N UNK D 232 " --> pdb=" O UNK D 228 " (cutoff:3.500A) Processing helix chain 'D' and resid 237 through 242 removed outlier: 3.743A pdb=" N UNK D 241 " --> pdb=" O UNK D 237 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N UNK D 242 " --> pdb=" O UNK D 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 237 through 242' Processing helix chain 'D' and resid 261 through 276 Processing helix chain 'D' and resid 396 through 403 removed outlier: 3.518A pdb=" N TRP D 403 " --> pdb=" O LEU D 399 " (cutoff:3.500A) Processing helix chain 'D' and resid 405 through 412 removed outlier: 3.765A pdb=" N ALA D 409 " --> pdb=" O ARG D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 421 through 432 removed outlier: 4.731A pdb=" N ALA D 427 " --> pdb=" O PHE D 423 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER D 428 " --> pdb=" O HIS D 424 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU D 429 " --> pdb=" O LEU D 425 " (cutoff:3.500A) Processing helix chain 'D' and resid 436 through 440 removed outlier: 3.531A pdb=" N GLU D 439 " --> pdb=" O ASP D 436 " (cutoff:3.500A) Processing helix chain 'D' and resid 458 through 465 Processing helix chain 'D' and resid 473 through 479 Processing helix chain 'D' and resid 537 through 544 Processing helix chain 'D' and resid 560 through 568 removed outlier: 3.525A pdb=" N LEU D 564 " --> pdb=" O SER D 560 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TRP D 565 " --> pdb=" O ASP D 561 " (cutoff:3.500A) Processing helix chain 'D' and resid 571 through 581 Processing helix chain 'D' and resid 585 through 591 Processing helix chain 'D' and resid 595 through 602 Processing helix chain 'D' and resid 610 through 634 removed outlier: 4.728A pdb=" N ALA D 616 " --> pdb=" O ARG D 612 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ARG D 632 " --> pdb=" O GLY D 628 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N SER D 633 " --> pdb=" O GLU D 629 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N SER D 634 " --> pdb=" O CYS D 630 " (cutoff:3.500A) Processing helix chain 'D' and resid 634 through 643 removed outlier: 3.590A pdb=" N LEU D 643 " --> pdb=" O ALA D 639 " (cutoff:3.500A) Processing helix chain 'D' and resid 652 through 658 removed outlier: 3.691A pdb=" N LEU D 657 " --> pdb=" O THR D 653 " (cutoff:3.500A) Processing helix chain 'D' and resid 663 through 668 removed outlier: 3.786A pdb=" N PHE D 667 " --> pdb=" O ALA D 663 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA D 668 " --> pdb=" O ARG D 664 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 663 through 668' Processing helix chain 'D' and resid 672 through 681 Processing helix chain 'D' and resid 689 through 695 Processing helix chain 'D' and resid 698 through 703 removed outlier: 3.551A pdb=" N LEU D 702 " --> pdb=" O PHE D 698 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ILE D 703 " --> pdb=" O CYS D 699 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 698 through 703' Processing helix chain 'D' and resid 768 through 770 No H-bonds generated for 'chain 'D' and resid 768 through 770' Processing helix chain 'D' and resid 771 through 776 Processing helix chain 'D' and resid 780 through 803 removed outlier: 3.961A pdb=" N VAL D 803 " --> pdb=" O ARG D 799 " (cutoff:3.500A) Processing helix chain 'D' and resid 814 through 832 removed outlier: 3.791A pdb=" N TYR D 818 " --> pdb=" O GLU D 814 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG D 830 " --> pdb=" O CYS D 826 " (cutoff:3.500A) Processing helix chain 'D' and resid 854 through 860 Processing helix chain 'D' and resid 866 through 884 removed outlier: 3.550A pdb=" N LEU D 877 " --> pdb=" O THR D 873 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLY D 880 " --> pdb=" O LEU D 876 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS D 881 " --> pdb=" O LEU D 877 " (cutoff:3.500A) Processing helix chain 'D' and resid 890 through 910 removed outlier: 3.564A pdb=" N VAL D 894 " --> pdb=" O LEU D 890 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU D 906 " --> pdb=" O PHE D 902 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N LEU D 907 " --> pdb=" O THR D 903 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N HIS D 908 " --> pdb=" O VAL D 904 " (cutoff:3.500A) Processing helix chain 'D' and resid 917 through 926 removed outlier: 3.901A pdb=" N VAL D 921 " --> pdb=" O GLY D 917 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER D 924 " --> pdb=" O ILE D 920 " (cutoff:3.500A) Processing helix chain 'D' and resid 926 through 952 removed outlier: 3.949A pdb=" N VAL D 930 " --> pdb=" O MET D 926 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N VAL D 942 " --> pdb=" O GLY D 938 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLU D 949 " --> pdb=" O GLY D 945 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLY D 950 " --> pdb=" O VAL D 946 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU D 951 " --> pdb=" O ALA D 947 " (cutoff:3.500A) Processing helix chain 'D' and resid 958 through 966 Processing helix chain 'D' and resid 1017 through 1034 removed outlier: 3.675A pdb=" N VAL D1021 " --> pdb=" O ASN D1017 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASN D1032 " --> pdb=" O LEU D1028 " (cutoff:3.500A) Processing helix chain 'D' and resid 1035 through 1068 removed outlier: 4.286A pdb=" N ALA D1041 " --> pdb=" O ASN D1037 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLY D1048 " --> pdb=" O SER D1044 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N LYS D1049 " --> pdb=" O TYR D1045 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N TYR D1063 " --> pdb=" O LYS D1059 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N ARG D1064 " --> pdb=" O ALA D1060 " (cutoff:3.500A) Processing helix chain 'D' and resid 1081 through 1090 removed outlier: 4.193A pdb=" N LEU D1085 " --> pdb=" O VAL D1081 " (cutoff:3.500A) Processing helix chain 'D' and resid 1116 through 1137 removed outlier: 4.000A pdb=" N ALA D1135 " --> pdb=" O ASN D1131 " (cutoff:3.500A) Processing helix chain 'D' and resid 1145 through 1172 removed outlier: 3.545A pdb=" N LEU D1172 " --> pdb=" O TYR D1168 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 101 through 103 Processing sheet with id=AA2, first strand: chain 'A' and resid 999 through 1000 removed outlier: 3.925A pdb=" N PHE A 999 " --> pdb=" O GLN A1014 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 101 through 103 Processing sheet with id=AA4, first strand: chain 'B' and resid 999 through 1000 removed outlier: 3.925A pdb=" N PHE B 999 " --> pdb=" O GLN B1014 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 101 through 103 Processing sheet with id=AA6, first strand: chain 'C' and resid 999 through 1000 removed outlier: 3.925A pdb=" N PHE C 999 " --> pdb=" O GLN C1014 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 101 through 103 Processing sheet with id=AA8, first strand: chain 'D' and resid 999 through 1000 removed outlier: 3.924A pdb=" N PHE D 999 " --> pdb=" O GLN D1014 " (cutoff:3.500A) 1200 hydrogen bonds defined for protein. 3552 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: 4.42 Time building geometry restraints manager: 2.53 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 6784 1.33 - 1.45: 4014 1.45 - 1.57: 13032 1.57 - 1.69: 2 1.69 - 1.81: 136 Bond restraints: 23968 Sorted by residual: bond pdb=" C GLU B1169 " pdb=" N GLN B1170 " ideal model delta sigma weight residual 1.334 1.590 -0.256 1.33e-02 5.65e+03 3.70e+02 bond pdb=" C LEU A1162 " pdb=" N GLY A1163 " ideal model delta sigma weight residual 1.334 1.588 -0.254 1.32e-02 5.74e+03 3.70e+02 bond pdb=" C LEU B1162 " pdb=" N GLY B1163 " ideal model delta sigma weight residual 1.334 1.560 -0.226 1.32e-02 5.74e+03 2.92e+02 bond pdb=" C GLU A1169 " pdb=" N GLN A1170 " ideal model delta sigma weight residual 1.334 1.542 -0.208 1.33e-02 5.65e+03 2.43e+02 bond pdb=" C GLU D1169 " pdb=" N GLN D1170 " ideal model delta sigma weight residual 1.334 1.527 -0.192 1.33e-02 5.65e+03 2.09e+02 ... (remaining 23963 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.57: 31841 3.57 - 7.15: 913 7.15 - 10.72: 83 10.72 - 14.29: 22 14.29 - 17.87: 1 Bond angle restraints: 32860 Sorted by residual: angle pdb=" C LEU A1162 " pdb=" N GLY A1163 " pdb=" CA GLY A1163 " ideal model delta sigma weight residual 119.98 137.85 -17.87 1.11e+00 8.12e-01 2.59e+02 angle pdb=" O LEU A1162 " pdb=" C LEU A1162 " pdb=" N GLY A1163 " ideal model delta sigma weight residual 122.12 108.93 13.19 1.06e+00 8.90e-01 1.55e+02 angle pdb=" CA LEU A1162 " pdb=" C LEU A1162 " pdb=" N GLY A1163 " ideal model delta sigma weight residual 117.22 130.77 -13.55 1.17e+00 7.31e-01 1.34e+02 angle pdb=" C LEU B1162 " pdb=" N GLY B1163 " pdb=" CA GLY B1163 " ideal model delta sigma weight residual 119.98 132.24 -12.26 1.11e+00 8.12e-01 1.22e+02 angle pdb=" N PRO C 701 " pdb=" CA PRO C 701 " pdb=" CB PRO C 701 " ideal model delta sigma weight residual 103.25 113.65 -10.40 1.05e+00 9.07e-01 9.82e+01 ... (remaining 32855 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.68: 14677 21.68 - 43.35: 529 43.35 - 65.03: 84 65.03 - 86.71: 15 86.71 - 108.38: 3 Dihedral angle restraints: 15308 sinusoidal: 5764 harmonic: 9544 Sorted by residual: dihedral pdb=" CA UNK A 93 " pdb=" C UNK A 93 " pdb=" N UNK A 94 " pdb=" CA UNK A 94 " ideal model delta harmonic sigma weight residual -180.00 -138.03 -41.97 0 5.00e+00 4.00e-02 7.05e+01 dihedral pdb=" CA UNK D 93 " pdb=" C UNK D 93 " pdb=" N UNK D 94 " pdb=" CA UNK D 94 " ideal model delta harmonic sigma weight residual -180.00 -138.05 -41.95 0 5.00e+00 4.00e-02 7.04e+01 dihedral pdb=" CA UNK B 93 " pdb=" C UNK B 93 " pdb=" N UNK B 94 " pdb=" CA UNK B 94 " ideal model delta harmonic sigma weight residual -180.00 -138.11 -41.89 0 5.00e+00 4.00e-02 7.02e+01 ... (remaining 15305 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.224: 3921 0.224 - 0.447: 75 0.447 - 0.671: 16 0.671 - 0.894: 2 0.894 - 1.118: 1 Chirality restraints: 4015 Sorted by residual: chirality pdb=" C1 NAG D1208 " pdb=" ND2 ASN D 992 " pdb=" C2 NAG D1208 " pdb=" O5 NAG D1208 " both_signs ideal model delta sigma weight residual False -2.40 -1.28 -1.12 2.00e-01 2.50e+01 3.12e+01 chirality pdb=" C1 NAG B1209 " pdb=" ND2 ASN B 992 " pdb=" C2 NAG B1209 " pdb=" O5 NAG B1209 " both_signs ideal model delta sigma weight residual False -2.40 -1.56 -0.84 2.00e-01 2.50e+01 1.77e+01 chirality pdb=" C1 NAG A1210 " pdb=" ND2 ASN A 992 " pdb=" C2 NAG A1210 " pdb=" O5 NAG A1210 " both_signs ideal model delta sigma weight residual False -2.40 -3.07 0.67 2.00e-01 2.50e+01 1.13e+01 ... (remaining 4012 not shown) Planarity restraints: 4065 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 992 " 0.561 2.00e-02 2.50e+03 5.54e-01 3.84e+03 pdb=" CG ASN A 992 " -0.119 2.00e-02 2.50e+03 pdb=" OD1 ASN A 992 " 0.135 2.00e-02 2.50e+03 pdb=" ND2 ASN A 992 " -1.003 2.00e-02 2.50e+03 pdb=" C1 NAG A1210 " 0.425 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN D 992 " 0.490 2.00e-02 2.50e+03 4.96e-01 3.07e+03 pdb=" CG ASN D 992 " -0.118 2.00e-02 2.50e+03 pdb=" OD1 ASN D 992 " 0.103 2.00e-02 2.50e+03 pdb=" ND2 ASN D 992 " -0.890 2.00e-02 2.50e+03 pdb=" C1 NAG D1208 " 0.414 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 992 " -0.422 2.00e-02 2.50e+03 4.71e-01 2.77e+03 pdb=" CG ASN B 992 " 0.126 2.00e-02 2.50e+03 pdb=" OD1 ASN B 992 " -0.069 2.00e-02 2.50e+03 pdb=" ND2 ASN B 992 " 0.831 2.00e-02 2.50e+03 pdb=" C1 NAG B1209 " -0.466 2.00e-02 2.50e+03 ... (remaining 4062 not shown) Histogram of nonbonded interaction distances: 1.75 - 2.38: 53 2.38 - 3.01: 11974 3.01 - 3.64: 34640 3.64 - 4.27: 49452 4.27 - 4.90: 78950 Nonbonded interactions: 175069 Sorted by model distance: nonbonded pdb=" CG ASN B 992 " pdb=" O1 NAG B1209 " model vdw 1.745 2.616 nonbonded pdb=" OD1 ASN B 992 " pdb=" O1 NAG B1209 " model vdw 1.857 3.040 nonbonded pdb=" O PHE D 975 " pdb=" N GLN D 977 " model vdw 1.917 3.120 nonbonded pdb=" CE3 TRP B 864 " pdb=" CAR Y01 B1207 " model vdw 1.975 2.992 nonbonded pdb=" CG ASN A 992 " pdb=" O1 NAG A1210 " model vdw 2.091 2.616 ... (remaining 175064 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 1 through 989 or (resid 990 and (name N or name CA or name \ C or name O or name CB )) or resid 991 through 1174 or resid 1204 through 1205) \ ) selection = (chain 'B' and (resid 1 through 1174 or resid 1204 through 1205)) selection = (chain 'C' and (resid 1 through 1174 or resid 1204 through 1205)) selection = (chain 'D' and (resid 1 through 989 or (resid 990 and (name N or name CA or name \ C or name O or name CB )) or resid 991 through 1174 or resid 1204 through 1205) \ ) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.160 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: 0.020 Extract box with map and model: 0.380 Check model and map are aligned: 0.070 Set scattering table: 0.070 Process input model: 22.920 Find NCS groups from input model: 0.770 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7166 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 : 0.019 1.365 23979 Z= 1.102 Angle : 1.554 46.866 32877 Z= 0.782 Chirality : 0.085 1.118 4015 Planarity : 0.012 0.288 4062 Dihedral : 12.184 108.383 9016 Min Nonbonded Distance : 1.745 Molprobity Statistics. All-atom Clashscore : 22.56 Ramachandran Plot: Outliers : 0.37 % Allowed : 8.11 % Favored : 91.52 % Rotamer: Outliers : 1.36 % Allowed : 6.02 % Favored : 92.62 % Cbeta Deviations : 0.13 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.51 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -5.08 (0.14), residues: 2428 helix: -3.41 (0.08), residues: 1572 sheet: None (None), residues: 0 loop : -2.92 (0.22), residues: 856 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG C 644 TYR 0.020 0.002 TYR B 888 PHE 0.032 0.004 PHE D 710 TRP 0.038 0.004 TRP B 565 HIS 0.006 0.002 HIS B1128 Details of bonding type rmsd covalent geometry : bond 0.01081 (23968) covalent geometry : angle 1.38753 (32860) SS BOND : bond 0.37308 ( 4) SS BOND : angle 31.76032 ( 8) hydrogen bonds : bond 0.17415 ( 1200) hydrogen bonds : angle 10.65826 ( 3552) Misc. bond : bond 0.51174 ( 4) link_NAG-ASN : bond 1.13271 ( 3) link_NAG-ASN : angle 29.89949 ( 9) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 685 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 661 time to evaluate : 0.807 Fit side-chains revert: symmetry clash REVERT: A 625 ASP cc_start: 0.7363 (m-30) cc_final: 0.7161 (m-30) REVERT: A 679 LYS cc_start: 0.8635 (mttt) cc_final: 0.8419 (ptmt) REVERT: A 815 LEU cc_start: 0.8539 (mt) cc_final: 0.8147 (mp) REVERT: A 828 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7727 (mm-30) REVERT: A 854 GLN cc_start: 0.7261 (OUTLIER) cc_final: 0.6223 (tt0) REVERT: A 859 TYR cc_start: 0.8530 (t80) cc_final: 0.8051 (t80) REVERT: A 944 TYR cc_start: 0.8540 (t80) cc_final: 0.8289 (t80) REVERT: B 439 GLU cc_start: 0.6628 (mt-10) cc_final: 0.5923 (mt-10) REVERT: B 679 LYS cc_start: 0.8626 (mttt) cc_final: 0.8315 (pttt) REVERT: B 815 LEU cc_start: 0.8651 (mt) cc_final: 0.8324 (mp) REVERT: B 828 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7701 (mm-30) REVERT: B 859 TYR cc_start: 0.8602 (t80) cc_final: 0.8165 (t80) REVERT: B 944 TYR cc_start: 0.8660 (t80) cc_final: 0.8445 (t80) REVERT: C 576 MET cc_start: 0.7957 (mmm) cc_final: 0.7695 (mpp) REVERT: C 679 LYS cc_start: 0.8639 (mttt) cc_final: 0.8345 (pttt) REVERT: C 815 LEU cc_start: 0.8643 (mt) cc_final: 0.8352 (mp) REVERT: C 828 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7692 (mm-30) REVERT: C 859 TYR cc_start: 0.8539 (t80) cc_final: 0.8109 (t80) REVERT: D 679 LYS cc_start: 0.8636 (mttt) cc_final: 0.8426 (pttt) REVERT: D 815 LEU cc_start: 0.8572 (mt) cc_final: 0.8185 (mp) REVERT: D 828 GLU cc_start: 0.8078 (mm-30) cc_final: 0.7767 (mm-30) REVERT: D 859 TYR cc_start: 0.8516 (t80) cc_final: 0.8098 (t80) REVERT: D 1014 GLN cc_start: 0.8275 (pp30) cc_final: 0.7898 (pp30) outliers start: 24 outliers final: 10 residues processed: 677 average time/residue: 0.2078 time to fit residues: 207.2583 Evaluate side-chains 371 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 360 time to evaluate : 0.796 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 854 GLN Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 1033 ILE Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain D residue 584 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 3.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 854 GLN ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 977 GLN A 990 HIS ** A1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1091 GLN A1164 HIS ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1091 GLN B1164 HIS ** C 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1032 ASN ** C1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1091 GLN C1128 HIS C1164 HIS ** D 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 977 GLN D1032 ASN ** D1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1091 GLN D1164 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3191 r_free = 0.3191 target = 0.110629 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.2964 r_free = 0.2964 target = 0.095485 restraints weight = 51913.267| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2952 r_free = 0.2952 target = 0.094873 restraints weight = 89727.090| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.2955 r_free = 0.2955 target = 0.095116 restraints weight = 93308.312| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.2964 r_free = 0.2964 target = 0.095757 restraints weight = 62073.453| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2962 r_free = 0.2962 target = 0.095714 restraints weight = 53320.708| |-----------------------------------------------------------------------------| r_work (final): 0.2963 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8499 moved from start: 0.8176 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.089 0.519 23979 Z= 3.910 Angle : 4.989 48.019 32877 Z= 2.371 Chirality : 0.271 1.667 4015 Planarity : 0.029 0.212 4062 Dihedral : 19.326 141.920 5249 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 83.11 Ramachandran Plot: Outliers : 4.98 % Allowed : 23.76 % Favored : 71.25 % Rotamer: Outliers : 22.13 % Allowed : 18.90 % Favored : 58.97 % Cbeta Deviations : 3.25 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.17 % Twisted General : 5.17 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -7.57 (0.09), residues: 2428 helix: -4.52 (0.06), residues: 1680 sheet: None (None), residues: 0 loop : -5.79 (0.15), residues: 748 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.043 0.006 ARG D1138 TYR 0.103 0.017 TYR B 944 PHE 0.193 0.022 PHE B 710 TRP 0.083 0.017 TRP D 680 HIS 0.050 0.014 HIS A 453 Details of bonding type rmsd covalent geometry : bond 0.08921 (23968) covalent geometry : angle 4.98084 (32860) SS BOND : bond 0.03039 ( 4) SS BOND : angle 3.14716 ( 8) hydrogen bonds : bond 0.21021 ( 1200) hydrogen bonds : angle 12.61088 ( 3552) Misc. bond : bond 0.01849 ( 4) link_NAG-ASN : bond 0.02869 ( 3) link_NAG-ASN : angle 18.08230 ( 9) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 594 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 390 poor density : 204 time to evaluate : 0.804 Fit side-chains REVERT: A 442 ARG cc_start: 0.7878 (OUTLIER) cc_final: 0.7440 (ttp80) REVERT: A 563 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.9102 (tt) REVERT: A 599 MET cc_start: 0.7486 (OUTLIER) cc_final: 0.7148 (ttp) REVERT: A 601 ARG cc_start: 0.7039 (OUTLIER) cc_final: 0.6513 (mtp180) REVERT: A 675 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.9016 (mp) REVERT: A 684 MET cc_start: 0.9112 (OUTLIER) cc_final: 0.8176 (mpp) REVERT: A 815 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8707 (tt) REVERT: A 949 GLU cc_start: 0.9033 (OUTLIER) cc_final: 0.8613 (mp0) REVERT: A 1032 ASN cc_start: 0.9442 (OUTLIER) cc_final: 0.8832 (t0) REVERT: A 1055 ASP cc_start: 0.9119 (OUTLIER) cc_final: 0.8605 (t0) REVERT: A 1136 ARG cc_start: 0.8583 (OUTLIER) cc_final: 0.7720 (ttm-80) REVERT: A 1169 GLU cc_start: 0.8342 (OUTLIER) cc_final: 0.6839 (tm-30) REVERT: B 563 LEU cc_start: 0.9374 (OUTLIER) cc_final: 0.9093 (tt) REVERT: B 595 LEU cc_start: 0.9442 (OUTLIER) cc_final: 0.9237 (tp) REVERT: B 601 ARG cc_start: 0.6955 (OUTLIER) cc_final: 0.6474 (mtp180) REVERT: B 675 LEU cc_start: 0.9429 (OUTLIER) cc_final: 0.9090 (mp) REVERT: B 684 MET cc_start: 0.9174 (OUTLIER) cc_final: 0.8187 (mpp) REVERT: B 815 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8656 (tt) REVERT: B 1014 GLN cc_start: 0.9310 (OUTLIER) cc_final: 0.8765 (pp30) REVERT: B 1055 ASP cc_start: 0.9114 (OUTLIER) cc_final: 0.8598 (t0) REVERT: B 1136 ARG cc_start: 0.8628 (OUTLIER) cc_final: 0.7511 (ttm-80) REVERT: B 1169 GLU cc_start: 0.8356 (OUTLIER) cc_final: 0.7068 (tm-30) REVERT: C 442 ARG cc_start: 0.7855 (OUTLIER) cc_final: 0.7431 (ttp80) REVERT: C 563 LEU cc_start: 0.9365 (OUTLIER) cc_final: 0.9104 (tt) REVERT: C 601 ARG cc_start: 0.6965 (OUTLIER) cc_final: 0.6491 (mtp180) REVERT: C 675 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9032 (mp) REVERT: C 684 MET cc_start: 0.9118 (OUTLIER) cc_final: 0.8132 (mpp) REVERT: C 815 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8687 (tt) REVERT: C 1014 GLN cc_start: 0.9157 (OUTLIER) cc_final: 0.8743 (pp30) REVERT: C 1032 ASN cc_start: 0.9432 (OUTLIER) cc_final: 0.8839 (t0) REVERT: C 1055 ASP cc_start: 0.9111 (OUTLIER) cc_final: 0.8599 (t0) REVERT: C 1136 ARG cc_start: 0.8592 (OUTLIER) cc_final: 0.7715 (ttm-80) REVERT: D 442 ARG cc_start: 0.7972 (OUTLIER) cc_final: 0.7544 (ttp80) REVERT: D 563 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.9075 (tt) REVERT: D 599 MET cc_start: 0.7511 (OUTLIER) cc_final: 0.7175 (ttp) REVERT: D 601 ARG cc_start: 0.7027 (OUTLIER) cc_final: 0.6510 (mtp180) REVERT: D 675 LEU cc_start: 0.9364 (OUTLIER) cc_final: 0.9036 (mp) REVERT: D 684 MET cc_start: 0.9114 (OUTLIER) cc_final: 0.8153 (mpp) REVERT: D 784 MET cc_start: 0.9038 (ttt) cc_final: 0.8787 (tmm) REVERT: D 815 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8837 (tt) REVERT: D 1014 GLN cc_start: 0.9259 (OUTLIER) cc_final: 0.8433 (pp30) REVERT: D 1032 ASN cc_start: 0.9296 (OUTLIER) cc_final: 0.8906 (t0) REVERT: D 1055 ASP cc_start: 0.9112 (OUTLIER) cc_final: 0.8605 (t0) REVERT: D 1062 ARG cc_start: 0.9414 (OUTLIER) cc_final: 0.8553 (ttt90) REVERT: D 1136 ARG cc_start: 0.8580 (OUTLIER) cc_final: 0.7722 (ttm-80) REVERT: D 1169 GLU cc_start: 0.8305 (OUTLIER) cc_final: 0.6797 (tm-30) outliers start: 390 outliers final: 268 residues processed: 559 average time/residue: 0.1510 time to fit residues: 133.5472 Evaluate side-chains 504 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 313 poor density : 191 time to evaluate : 0.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 405 ARG Chi-restraints excluded: chain A residue 408 ILE Chi-restraints excluded: chain A residue 441 VAL Chi-restraints excluded: chain A residue 442 ARG Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 453 HIS Chi-restraints excluded: chain A residue 473 ILE Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 563 LEU Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 599 MET Chi-restraints excluded: chain A residue 601 ARG Chi-restraints excluded: chain A residue 605 ASP Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 636 VAL Chi-restraints excluded: chain A residue 643 LEU Chi-restraints excluded: chain A residue 649 TRP Chi-restraints excluded: chain A residue 653 THR Chi-restraints excluded: chain A residue 656 GLN Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 664 ARG Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 675 LEU Chi-restraints excluded: chain A residue 684 MET Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 775 PHE Chi-restraints excluded: chain A residue 782 ILE Chi-restraints excluded: chain A residue 789 SER Chi-restraints excluded: chain A residue 796 LEU Chi-restraints excluded: chain A residue 803 VAL Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 815 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 867 CYS Chi-restraints excluded: chain A residue 869 LEU Chi-restraints excluded: chain A residue 879 VAL Chi-restraints excluded: chain A residue 884 THR Chi-restraints excluded: chain A residue 887 LEU Chi-restraints excluded: chain A residue 890 LEU Chi-restraints excluded: chain A residue 906 LEU Chi-restraints excluded: chain A residue 912 VAL Chi-restraints excluded: chain A residue 919 LYS Chi-restraints excluded: chain A residue 922 ILE Chi-restraints excluded: chain A residue 930 VAL Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 948 THR Chi-restraints excluded: chain A residue 949 GLU Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 957 SER Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 962 ILE Chi-restraints excluded: chain A residue 1003 PRO Chi-restraints excluded: chain A residue 1012 VAL Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1025 VAL Chi-restraints excluded: chain A residue 1032 ASN Chi-restraints excluded: chain A residue 1036 VAL Chi-restraints excluded: chain A residue 1045 TYR Chi-restraints excluded: chain A residue 1046 THR Chi-restraints excluded: chain A residue 1050 VAL Chi-restraints excluded: chain A residue 1054 SER Chi-restraints excluded: chain A residue 1055 ASP Chi-restraints excluded: chain A residue 1066 ILE Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1123 THR Chi-restraints excluded: chain A residue 1136 ARG Chi-restraints excluded: chain A residue 1139 ASP Chi-restraints excluded: chain A residue 1148 LEU Chi-restraints excluded: chain A residue 1155 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1164 HIS Chi-restraints excluded: chain A residue 1169 GLU Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 399 LEU Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 441 VAL Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 453 HIS Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 533 PHE Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 563 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 584 ASN Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 601 ARG Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 624 VAL Chi-restraints excluded: chain B residue 636 VAL Chi-restraints excluded: chain B residue 643 LEU Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 656 GLN Chi-restraints excluded: chain B residue 657 LEU Chi-restraints excluded: chain B residue 664 ARG Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 674 SER Chi-restraints excluded: chain B residue 675 LEU Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 773 PHE Chi-restraints excluded: chain B residue 775 PHE Chi-restraints excluded: chain B residue 789 SER Chi-restraints excluded: chain B residue 796 LEU Chi-restraints excluded: chain B residue 803 VAL Chi-restraints excluded: chain B residue 813 LEU Chi-restraints excluded: chain B residue 815 LEU Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 817 LEU Chi-restraints excluded: chain B residue 823 THR Chi-restraints excluded: chain B residue 867 CYS Chi-restraints excluded: chain B residue 869 LEU Chi-restraints excluded: chain B residue 879 VAL Chi-restraints excluded: chain B residue 885 PRO Chi-restraints excluded: chain B residue 887 LEU Chi-restraints excluded: chain B residue 906 LEU Chi-restraints excluded: chain B residue 912 VAL Chi-restraints excluded: chain B residue 919 LYS Chi-restraints excluded: chain B residue 922 ILE Chi-restraints excluded: chain B residue 930 VAL Chi-restraints excluded: chain B residue 937 LEU Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 951 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 962 ILE Chi-restraints excluded: chain B residue 975 PHE Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 1003 PRO Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1014 GLN Chi-restraints excluded: chain B residue 1020 VAL Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1025 VAL Chi-restraints excluded: chain B residue 1036 VAL Chi-restraints excluded: chain B residue 1045 TYR Chi-restraints excluded: chain B residue 1046 THR Chi-restraints excluded: chain B residue 1050 VAL Chi-restraints excluded: chain B residue 1054 SER Chi-restraints excluded: chain B residue 1055 ASP Chi-restraints excluded: chain B residue 1066 ILE Chi-restraints excluded: chain B residue 1121 LEU Chi-restraints excluded: chain B residue 1123 THR Chi-restraints excluded: chain B residue 1136 ARG Chi-restraints excluded: chain B residue 1139 ASP Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1155 VAL Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain B residue 1164 HIS Chi-restraints excluded: chain B residue 1169 GLU Chi-restraints excluded: chain C residue 397 LEU Chi-restraints excluded: chain C residue 399 LEU Chi-restraints excluded: chain C residue 405 ARG Chi-restraints excluded: chain C residue 408 ILE Chi-restraints excluded: chain C residue 441 VAL Chi-restraints excluded: chain C residue 442 ARG Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 453 HIS Chi-restraints excluded: chain C residue 473 ILE Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 540 LEU Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 564 LEU Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 601 ARG Chi-restraints excluded: chain C residue 605 ASP Chi-restraints excluded: chain C residue 624 VAL Chi-restraints excluded: chain C residue 636 VAL Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 656 GLN Chi-restraints excluded: chain C residue 657 LEU Chi-restraints excluded: chain C residue 664 ARG Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 675 LEU Chi-restraints excluded: chain C residue 684 MET Chi-restraints excluded: chain C residue 773 PHE Chi-restraints excluded: chain C residue 775 PHE Chi-restraints excluded: chain C residue 782 ILE Chi-restraints excluded: chain C residue 789 SER Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 803 VAL Chi-restraints excluded: chain C residue 813 LEU Chi-restraints excluded: chain C residue 815 LEU Chi-restraints excluded: chain C residue 816 LEU Chi-restraints excluded: chain C residue 817 LEU Chi-restraints excluded: chain C residue 823 THR Chi-restraints excluded: chain C residue 867 CYS Chi-restraints excluded: chain C residue 869 LEU Chi-restraints excluded: chain C residue 879 VAL Chi-restraints excluded: chain C residue 885 PRO Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 906 LEU Chi-restraints excluded: chain C residue 912 VAL Chi-restraints excluded: chain C residue 919 LYS Chi-restraints excluded: chain C residue 922 ILE Chi-restraints excluded: chain C residue 930 VAL Chi-restraints excluded: chain C residue 937 LEU Chi-restraints excluded: chain C residue 948 THR Chi-restraints excluded: chain C residue 951 LEU Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 953 ARG Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 961 SER Chi-restraints excluded: chain C residue 962 ILE Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 991 SER Chi-restraints excluded: chain C residue 1003 PRO Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1013 SER Chi-restraints excluded: chain C residue 1014 GLN Chi-restraints excluded: chain C residue 1020 VAL Chi-restraints excluded: chain C residue 1025 VAL Chi-restraints excluded: chain C residue 1032 ASN Chi-restraints excluded: chain C residue 1036 VAL Chi-restraints excluded: chain C residue 1045 TYR Chi-restraints excluded: chain C residue 1046 THR Chi-restraints excluded: chain C residue 1050 VAL Chi-restraints excluded: chain C residue 1054 SER Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1121 LEU Chi-restraints excluded: chain C residue 1123 THR Chi-restraints excluded: chain C residue 1136 ARG Chi-restraints excluded: chain C residue 1139 ASP Chi-restraints excluded: chain C residue 1143 SER Chi-restraints excluded: chain C residue 1155 VAL Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain C residue 1164 HIS Chi-restraints excluded: chain D residue 397 LEU Chi-restraints excluded: chain D residue 399 LEU Chi-restraints excluded: chain D residue 405 ARG Chi-restraints excluded: chain D residue 408 ILE Chi-restraints excluded: chain D residue 441 VAL Chi-restraints excluded: chain D residue 442 ARG Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 453 HIS Chi-restraints excluded: chain D residue 473 ILE Chi-restraints excluded: chain D residue 533 PHE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 564 LEU Chi-restraints excluded: chain D residue 584 ASN Chi-restraints excluded: chain D residue 599 MET Chi-restraints excluded: chain D residue 601 ARG Chi-restraints excluded: chain D residue 605 ASP Chi-restraints excluded: chain D residue 624 VAL Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 643 LEU Chi-restraints excluded: chain D residue 653 THR Chi-restraints excluded: chain D residue 656 GLN Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 664 ARG Chi-restraints excluded: chain D residue 674 SER Chi-restraints excluded: chain D residue 675 LEU Chi-restraints excluded: chain D residue 684 MET Chi-restraints excluded: chain D residue 773 PHE Chi-restraints excluded: chain D residue 775 PHE Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 796 LEU Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 813 LEU Chi-restraints excluded: chain D residue 815 LEU Chi-restraints excluded: chain D residue 816 LEU Chi-restraints excluded: chain D residue 817 LEU Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 869 LEU Chi-restraints excluded: chain D residue 879 VAL Chi-restraints excluded: chain D residue 887 LEU Chi-restraints excluded: chain D residue 906 LEU Chi-restraints excluded: chain D residue 912 VAL Chi-restraints excluded: chain D residue 919 LYS Chi-restraints excluded: chain D residue 922 ILE Chi-restraints excluded: chain D residue 930 VAL Chi-restraints excluded: chain D residue 937 LEU Chi-restraints excluded: chain D residue 948 THR Chi-restraints excluded: chain D residue 951 LEU Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 955 ARG Chi-restraints excluded: chain D residue 961 SER Chi-restraints excluded: chain D residue 962 ILE Chi-restraints excluded: chain D residue 969 ARG Chi-restraints excluded: chain D residue 1003 PRO Chi-restraints excluded: chain D residue 1012 VAL Chi-restraints excluded: chain D residue 1014 GLN Chi-restraints excluded: chain D residue 1020 VAL Chi-restraints excluded: chain D residue 1022 LEU Chi-restraints excluded: chain D residue 1025 VAL Chi-restraints excluded: chain D residue 1032 ASN Chi-restraints excluded: chain D residue 1036 VAL Chi-restraints excluded: chain D residue 1045 TYR Chi-restraints excluded: chain D residue 1046 THR Chi-restraints excluded: chain D residue 1050 VAL Chi-restraints excluded: chain D residue 1054 SER Chi-restraints excluded: chain D residue 1055 ASP Chi-restraints excluded: chain D residue 1062 ARG Chi-restraints excluded: chain D residue 1066 ILE Chi-restraints excluded: chain D residue 1121 LEU Chi-restraints excluded: chain D residue 1123 THR Chi-restraints excluded: chain D residue 1136 ARG Chi-restraints excluded: chain D residue 1139 ASP Chi-restraints excluded: chain D residue 1148 LEU Chi-restraints excluded: chain D residue 1155 VAL Chi-restraints excluded: chain D residue 1162 LEU Chi-restraints excluded: chain D residue 1164 HIS Chi-restraints excluded: chain D residue 1169 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 3.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 866 GLN ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 973 GLN ** A1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 973 GLN ** C1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 973 GLN D 990 HIS ** D1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3223 r_free = 0.3223 target = 0.111695 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.2947 r_free = 0.2947 target = 0.092938 restraints weight = 50915.799| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2911 r_free = 0.2911 target = 0.091350 restraints weight = 55491.408| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.2919 r_free = 0.2919 target = 0.092025 restraints weight = 60949.568| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.2922 r_free = 0.2922 target = 0.092239 restraints weight = 46568.960| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2924 r_free = 0.2924 target = 0.092373 restraints weight = 43123.077| |-----------------------------------------------------------------------------| r_work (final): 0.2934 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8588 moved from start: 0.8612 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.089 0.504 23979 Z= 3.885 Angle : 4.957 47.488 32877 Z= 2.351 Chirality : 0.268 1.532 4015 Planarity : 0.028 0.240 4062 Dihedral : 19.988 131.823 5244 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 85.16 Ramachandran Plot: Outliers : 4.78 % Allowed : 31.10 % Favored : 64.13 % Rotamer: Outliers : 29.34 % Allowed : 22.59 % Favored : 48.07 % Cbeta Deviations : 2.93 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.38 % Twisted General : 7.20 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -8.02 (0.09), residues: 2428 helix: -4.78 (0.06), residues: 1680 sheet: None (None), residues: 0 loop : -6.16 (0.15), residues: 748 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.049 0.005 ARG A1138 TYR 0.087 0.017 TYR B 944 PHE 0.148 0.019 PHE B 710 TRP 0.078 0.017 TRP A 680 HIS 0.050 0.013 HIS B 453 Details of bonding type rmsd covalent geometry : bond 0.08877 (23968) covalent geometry : angle 4.94834 (32860) SS BOND : bond 0.03748 ( 4) SS BOND : angle 3.58658 ( 8) hydrogen bonds : bond 0.21448 ( 1200) hydrogen bonds : angle 12.99051 ( 3552) Misc. bond : bond 0.01714 ( 4) link_NAG-ASN : bond 0.02237 ( 3) link_NAG-ASN : angle 19.03591 ( 9) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 698 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 517 poor density : 181 time to evaluate : 1.519 Fit side-chains REVERT: A 442 ARG cc_start: 0.8006 (OUTLIER) cc_final: 0.7736 (ttp80) REVERT: A 563 LEU cc_start: 0.9410 (OUTLIER) cc_final: 0.9101 (tt) REVERT: A 571 ARG cc_start: 0.9137 (OUTLIER) cc_final: 0.8650 (mpt-90) REVERT: A 584 ASN cc_start: 0.8729 (OUTLIER) cc_final: 0.8302 (m-40) REVERT: A 601 ARG cc_start: 0.7044 (OUTLIER) cc_final: 0.6491 (mtp180) REVERT: A 645 ARG cc_start: 0.8218 (OUTLIER) cc_final: 0.7983 (ttp-110) REVERT: A 675 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.9020 (mp) REVERT: A 773 PHE cc_start: 0.6651 (OUTLIER) cc_final: 0.5816 (m-10) REVERT: A 784 MET cc_start: 0.9183 (tmm) cc_final: 0.8518 (tmm) REVERT: A 856 LEU cc_start: 0.8697 (OUTLIER) cc_final: 0.8294 (mp) REVERT: A 949 GLU cc_start: 0.9075 (OUTLIER) cc_final: 0.8637 (mp0) REVERT: A 1014 GLN cc_start: 0.9286 (OUTLIER) cc_final: 0.8704 (pp30) REVERT: A 1032 ASN cc_start: 0.9413 (OUTLIER) cc_final: 0.8872 (t0) REVERT: A 1055 ASP cc_start: 0.9126 (OUTLIER) cc_final: 0.8576 (t0) REVERT: A 1115 LYS cc_start: 0.7627 (OUTLIER) cc_final: 0.6755 (pttt) REVERT: A 1136 ARG cc_start: 0.8638 (OUTLIER) cc_final: 0.7804 (ttm-80) REVERT: A 1169 GLU cc_start: 0.8354 (OUTLIER) cc_final: 0.7099 (tm-30) REVERT: B 563 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9090 (tt) REVERT: B 571 ARG cc_start: 0.9136 (OUTLIER) cc_final: 0.8731 (mpt-90) REVERT: B 601 ARG cc_start: 0.6842 (OUTLIER) cc_final: 0.6234 (mtp180) REVERT: B 645 ARG cc_start: 0.8242 (OUTLIER) cc_final: 0.7996 (ttp-110) REVERT: B 675 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.9010 (mp) REVERT: B 773 PHE cc_start: 0.6638 (OUTLIER) cc_final: 0.5715 (m-10) REVERT: B 784 MET cc_start: 0.9145 (tmm) cc_final: 0.8436 (tmm) REVERT: B 856 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.8368 (mm) REVERT: B 866 GLN cc_start: 0.8761 (OUTLIER) cc_final: 0.8341 (tt0) REVERT: B 949 GLU cc_start: 0.8956 (OUTLIER) cc_final: 0.7876 (mt-10) REVERT: B 955 ARG cc_start: 0.8639 (OUTLIER) cc_final: 0.7141 (tpm170) REVERT: B 1014 GLN cc_start: 0.9297 (OUTLIER) cc_final: 0.8675 (pp30) REVERT: B 1055 ASP cc_start: 0.9114 (OUTLIER) cc_final: 0.8580 (t0) REVERT: B 1136 ARG cc_start: 0.8663 (OUTLIER) cc_final: 0.7340 (ttm-80) REVERT: C 442 ARG cc_start: 0.8013 (OUTLIER) cc_final: 0.7739 (ttp80) REVERT: C 563 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9060 (tt) REVERT: C 601 ARG cc_start: 0.7016 (OUTLIER) cc_final: 0.6423 (mtp180) REVERT: C 645 ARG cc_start: 0.8258 (OUTLIER) cc_final: 0.8026 (ttp-110) REVERT: C 675 LEU cc_start: 0.9290 (OUTLIER) cc_final: 0.8956 (mp) REVERT: C 773 PHE cc_start: 0.6676 (OUTLIER) cc_final: 0.5663 (m-10) REVERT: C 784 MET cc_start: 0.9159 (tmm) cc_final: 0.8479 (tmm) REVERT: C 856 LEU cc_start: 0.8752 (OUTLIER) cc_final: 0.8381 (mm) REVERT: C 955 ARG cc_start: 0.8651 (OUTLIER) cc_final: 0.7230 (tpm170) REVERT: C 1055 ASP cc_start: 0.9116 (OUTLIER) cc_final: 0.8578 (t0) REVERT: C 1115 LYS cc_start: 0.7569 (OUTLIER) cc_final: 0.6644 (pttt) REVERT: C 1136 ARG cc_start: 0.8642 (OUTLIER) cc_final: 0.7672 (ttm-80) REVERT: D 442 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.7750 (ttp80) REVERT: D 563 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9081 (tt) REVERT: D 571 ARG cc_start: 0.9120 (OUTLIER) cc_final: 0.8788 (mpt-90) REVERT: D 601 ARG cc_start: 0.7034 (OUTLIER) cc_final: 0.6458 (mtp180) REVERT: D 645 ARG cc_start: 0.8230 (OUTLIER) cc_final: 0.7987 (ttp-110) REVERT: D 675 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.8987 (mp) REVERT: D 773 PHE cc_start: 0.6631 (OUTLIER) cc_final: 0.5708 (m-10) REVERT: D 784 MET cc_start: 0.9159 (ttt) cc_final: 0.8774 (tmm) REVERT: D 856 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8394 (mm) REVERT: D 955 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.7337 (tpm170) REVERT: D 1014 GLN cc_start: 0.9213 (OUTLIER) cc_final: 0.8632 (pp30) REVERT: D 1055 ASP cc_start: 0.9107 (OUTLIER) cc_final: 0.8581 (t0) REVERT: D 1062 ARG cc_start: 0.9438 (OUTLIER) cc_final: 0.8618 (ttt90) REVERT: D 1136 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.7702 (ttm-80) REVERT: D 1169 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.6899 (tm-30) outliers start: 517 outliers final: 350 residues processed: 662 average time/residue: 0.1657 time to fit residues: 171.1794 Evaluate side-chains 588 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 404 poor density : 184 time to evaluate : 0.890 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 408 ILE Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 441 VAL Chi-restraints excluded: chain A residue 442 ARG Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 453 HIS Chi-restraints excluded: chain A residue 471 SER Chi-restraints excluded: chain A residue 473 ILE Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 563 LEU Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 568 LEU Chi-restraints excluded: chain A residue 571 ARG Chi-restraints excluded: chain A residue 581 MET Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 587 SER Chi-restraints excluded: chain A residue 601 ARG Chi-restraints excluded: chain A residue 605 ASP Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 636 VAL Chi-restraints excluded: chain A residue 643 LEU Chi-restraints excluded: chain A residue 645 ARG Chi-restraints excluded: chain A residue 649 TRP Chi-restraints excluded: chain A residue 653 THR Chi-restraints excluded: chain A residue 656 GLN Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 664 ARG Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 675 LEU Chi-restraints excluded: chain A residue 678 GLN Chi-restraints excluded: chain A residue 690 ILE Chi-restraints excluded: chain A residue 710 PHE Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 779 PRO Chi-restraints excluded: chain A residue 781 THR Chi-restraints excluded: chain A residue 782 ILE Chi-restraints excluded: chain A residue 789 SER Chi-restraints excluded: chain A residue 794 LEU Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 796 LEU Chi-restraints excluded: chain A residue 803 VAL Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 817 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 854 GLN Chi-restraints excluded: chain A residue 856 LEU Chi-restraints excluded: chain A residue 867 CYS Chi-restraints excluded: chain A residue 869 LEU Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 879 VAL Chi-restraints excluded: chain A residue 881 CYS Chi-restraints excluded: chain A residue 884 THR Chi-restraints excluded: chain A residue 885 PRO Chi-restraints excluded: chain A residue 887 LEU Chi-restraints excluded: chain A residue 890 LEU Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 906 LEU Chi-restraints excluded: chain A residue 919 LYS Chi-restraints excluded: chain A residue 922 ILE Chi-restraints excluded: chain A residue 924 SER Chi-restraints excluded: chain A residue 930 VAL Chi-restraints excluded: chain A residue 933 PHE Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 948 THR Chi-restraints excluded: chain A residue 949 GLU Chi-restraints excluded: chain A residue 951 LEU Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 957 SER Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 962 ILE Chi-restraints excluded: chain A residue 991 SER Chi-restraints excluded: chain A residue 1003 PRO Chi-restraints excluded: chain A residue 1012 VAL Chi-restraints excluded: chain A residue 1013 SER Chi-restraints excluded: chain A residue 1014 GLN Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1025 VAL Chi-restraints excluded: chain A residue 1032 ASN Chi-restraints excluded: chain A residue 1036 VAL Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1045 TYR Chi-restraints excluded: chain A residue 1046 THR Chi-restraints excluded: chain A residue 1054 SER Chi-restraints excluded: chain A residue 1055 ASP Chi-restraints excluded: chain A residue 1066 ILE Chi-restraints excluded: chain A residue 1073 PRO Chi-restraints excluded: chain A residue 1087 LEU Chi-restraints excluded: chain A residue 1115 LYS Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1123 THR Chi-restraints excluded: chain A residue 1126 SER Chi-restraints excluded: chain A residue 1136 ARG Chi-restraints excluded: chain A residue 1139 ASP Chi-restraints excluded: chain A residue 1148 LEU Chi-restraints excluded: chain A residue 1155 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1169 GLU Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 399 LEU Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 441 VAL Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 453 HIS Chi-restraints excluded: chain B residue 471 SER Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 533 PHE Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 563 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 571 ARG Chi-restraints excluded: chain B residue 584 ASN Chi-restraints excluded: chain B residue 587 SER Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 601 ARG Chi-restraints excluded: chain B residue 603 GLU Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 624 VAL Chi-restraints excluded: chain B residue 634 SER Chi-restraints excluded: chain B residue 636 VAL Chi-restraints excluded: chain B residue 643 LEU Chi-restraints excluded: chain B residue 645 ARG Chi-restraints excluded: chain B residue 649 TRP Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 656 GLN Chi-restraints excluded: chain B residue 657 LEU Chi-restraints excluded: chain B residue 664 ARG Chi-restraints excluded: chain B residue 674 SER Chi-restraints excluded: chain B residue 675 LEU Chi-restraints excluded: chain B residue 678 GLN Chi-restraints excluded: chain B residue 686 SER Chi-restraints excluded: chain B residue 690 ILE Chi-restraints excluded: chain B residue 710 PHE Chi-restraints excluded: chain B residue 768 CYS Chi-restraints excluded: chain B residue 773 PHE Chi-restraints excluded: chain B residue 779 PRO Chi-restraints excluded: chain B residue 781 THR Chi-restraints excluded: chain B residue 782 ILE Chi-restraints excluded: chain B residue 789 SER Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 796 LEU Chi-restraints excluded: chain B residue 803 VAL Chi-restraints excluded: chain B residue 813 LEU Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 817 LEU Chi-restraints excluded: chain B residue 823 THR Chi-restraints excluded: chain B residue 829 LEU Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 866 GLN Chi-restraints excluded: chain B residue 867 CYS Chi-restraints excluded: chain B residue 869 LEU Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 879 VAL Chi-restraints excluded: chain B residue 881 CYS Chi-restraints excluded: chain B residue 884 THR Chi-restraints excluded: chain B residue 885 PRO Chi-restraints excluded: chain B residue 887 LEU Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 906 LEU Chi-restraints excluded: chain B residue 919 LYS Chi-restraints excluded: chain B residue 922 ILE Chi-restraints excluded: chain B residue 930 VAL Chi-restraints excluded: chain B residue 933 PHE Chi-restraints excluded: chain B residue 935 PHE Chi-restraints excluded: chain B residue 937 LEU Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 949 GLU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 975 PHE Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 991 SER Chi-restraints excluded: chain B residue 1003 PRO Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1013 SER Chi-restraints excluded: chain B residue 1014 GLN Chi-restraints excluded: chain B residue 1020 VAL Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1025 VAL Chi-restraints excluded: chain B residue 1036 VAL Chi-restraints excluded: chain B residue 1042 MET Chi-restraints excluded: chain B residue 1045 TYR Chi-restraints excluded: chain B residue 1046 THR Chi-restraints excluded: chain B residue 1054 SER Chi-restraints excluded: chain B residue 1055 ASP Chi-restraints excluded: chain B residue 1066 ILE Chi-restraints excluded: chain B residue 1073 PRO Chi-restraints excluded: chain B residue 1082 ILE Chi-restraints excluded: chain B residue 1087 LEU Chi-restraints excluded: chain B residue 1121 LEU Chi-restraints excluded: chain B residue 1123 THR Chi-restraints excluded: chain B residue 1126 SER Chi-restraints excluded: chain B residue 1136 ARG Chi-restraints excluded: chain B residue 1139 ASP Chi-restraints excluded: chain B residue 1148 LEU Chi-restraints excluded: chain B residue 1155 VAL Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain B residue 1169 GLU Chi-restraints excluded: chain C residue 397 LEU Chi-restraints excluded: chain C residue 399 LEU Chi-restraints excluded: chain C residue 408 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 441 VAL Chi-restraints excluded: chain C residue 442 ARG Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 453 HIS Chi-restraints excluded: chain C residue 471 SER Chi-restraints excluded: chain C residue 473 ILE Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 540 LEU Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 564 LEU Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 581 MET Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 587 SER Chi-restraints excluded: chain C residue 601 ARG Chi-restraints excluded: chain C residue 603 GLU Chi-restraints excluded: chain C residue 605 ASP Chi-restraints excluded: chain C residue 624 VAL Chi-restraints excluded: chain C residue 636 VAL Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 645 ARG Chi-restraints excluded: chain C residue 649 TRP Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 656 GLN Chi-restraints excluded: chain C residue 657 LEU Chi-restraints excluded: chain C residue 664 ARG Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 675 LEU Chi-restraints excluded: chain C residue 678 GLN Chi-restraints excluded: chain C residue 686 SER Chi-restraints excluded: chain C residue 710 PHE Chi-restraints excluded: chain C residue 768 CYS Chi-restraints excluded: chain C residue 773 PHE Chi-restraints excluded: chain C residue 779 PRO Chi-restraints excluded: chain C residue 781 THR Chi-restraints excluded: chain C residue 782 ILE Chi-restraints excluded: chain C residue 789 SER Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 803 VAL Chi-restraints excluded: chain C residue 813 LEU Chi-restraints excluded: chain C residue 816 LEU Chi-restraints excluded: chain C residue 817 LEU Chi-restraints excluded: chain C residue 823 THR Chi-restraints excluded: chain C residue 829 LEU Chi-restraints excluded: chain C residue 856 LEU Chi-restraints excluded: chain C residue 867 CYS Chi-restraints excluded: chain C residue 869 LEU Chi-restraints excluded: chain C residue 876 LEU Chi-restraints excluded: chain C residue 879 VAL Chi-restraints excluded: chain C residue 884 THR Chi-restraints excluded: chain C residue 885 PRO Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 898 ASP Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 906 LEU Chi-restraints excluded: chain C residue 919 LYS Chi-restraints excluded: chain C residue 922 ILE Chi-restraints excluded: chain C residue 930 VAL Chi-restraints excluded: chain C residue 933 PHE Chi-restraints excluded: chain C residue 935 PHE Chi-restraints excluded: chain C residue 937 LEU Chi-restraints excluded: chain C residue 948 THR Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 953 ARG Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 961 SER Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 1003 PRO Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1013 SER Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1025 VAL Chi-restraints excluded: chain C residue 1036 VAL Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1045 TYR Chi-restraints excluded: chain C residue 1046 THR Chi-restraints excluded: chain C residue 1054 SER Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1066 ILE Chi-restraints excluded: chain C residue 1073 PRO Chi-restraints excluded: chain C residue 1082 ILE Chi-restraints excluded: chain C residue 1087 LEU Chi-restraints excluded: chain C residue 1115 LYS Chi-restraints excluded: chain C residue 1121 LEU Chi-restraints excluded: chain C residue 1123 THR Chi-restraints excluded: chain C residue 1126 SER Chi-restraints excluded: chain C residue 1136 ARG Chi-restraints excluded: chain C residue 1139 ASP Chi-restraints excluded: chain C residue 1155 VAL Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain D residue 397 LEU Chi-restraints excluded: chain D residue 399 LEU Chi-restraints excluded: chain D residue 408 ILE Chi-restraints excluded: chain D residue 413 LEU Chi-restraints excluded: chain D residue 441 VAL Chi-restraints excluded: chain D residue 442 ARG Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 453 HIS Chi-restraints excluded: chain D residue 471 SER Chi-restraints excluded: chain D residue 473 ILE Chi-restraints excluded: chain D residue 533 PHE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 564 LEU Chi-restraints excluded: chain D residue 568 LEU Chi-restraints excluded: chain D residue 571 ARG Chi-restraints excluded: chain D residue 584 ASN Chi-restraints excluded: chain D residue 587 SER Chi-restraints excluded: chain D residue 601 ARG Chi-restraints excluded: chain D residue 605 ASP Chi-restraints excluded: chain D residue 624 VAL Chi-restraints excluded: chain D residue 634 SER Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 643 LEU Chi-restraints excluded: chain D residue 645 ARG Chi-restraints excluded: chain D residue 649 TRP Chi-restraints excluded: chain D residue 653 THR Chi-restraints excluded: chain D residue 656 GLN Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 664 ARG Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 674 SER Chi-restraints excluded: chain D residue 675 LEU Chi-restraints excluded: chain D residue 678 GLN Chi-restraints excluded: chain D residue 686 SER Chi-restraints excluded: chain D residue 690 ILE Chi-restraints excluded: chain D residue 710 PHE Chi-restraints excluded: chain D residue 768 CYS Chi-restraints excluded: chain D residue 773 PHE Chi-restraints excluded: chain D residue 779 PRO Chi-restraints excluded: chain D residue 781 THR Chi-restraints excluded: chain D residue 782 ILE Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 795 LEU Chi-restraints excluded: chain D residue 796 LEU Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 813 LEU Chi-restraints excluded: chain D residue 816 LEU Chi-restraints excluded: chain D residue 817 LEU Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 829 LEU Chi-restraints excluded: chain D residue 856 LEU Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 869 LEU Chi-restraints excluded: chain D residue 876 LEU Chi-restraints excluded: chain D residue 879 VAL Chi-restraints excluded: chain D residue 881 CYS Chi-restraints excluded: chain D residue 884 THR Chi-restraints excluded: chain D residue 885 PRO Chi-restraints excluded: chain D residue 887 LEU Chi-restraints excluded: chain D residue 898 ASP Chi-restraints excluded: chain D residue 906 LEU Chi-restraints excluded: chain D residue 919 LYS Chi-restraints excluded: chain D residue 922 ILE Chi-restraints excluded: chain D residue 924 SER Chi-restraints excluded: chain D residue 930 VAL Chi-restraints excluded: chain D residue 933 PHE Chi-restraints excluded: chain D residue 935 PHE Chi-restraints excluded: chain D residue 937 LEU Chi-restraints excluded: chain D residue 948 THR Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 955 ARG Chi-restraints excluded: chain D residue 961 SER Chi-restraints excluded: chain D residue 969 ARG Chi-restraints excluded: chain D residue 991 SER Chi-restraints excluded: chain D residue 1003 PRO Chi-restraints excluded: chain D residue 1012 VAL Chi-restraints excluded: chain D residue 1013 SER Chi-restraints excluded: chain D residue 1014 GLN Chi-restraints excluded: chain D residue 1020 VAL Chi-restraints excluded: chain D residue 1022 LEU Chi-restraints excluded: chain D residue 1025 VAL Chi-restraints excluded: chain D residue 1036 VAL Chi-restraints excluded: chain D residue 1042 MET Chi-restraints excluded: chain D residue 1045 TYR Chi-restraints excluded: chain D residue 1046 THR Chi-restraints excluded: chain D residue 1054 SER Chi-restraints excluded: chain D residue 1055 ASP Chi-restraints excluded: chain D residue 1062 ARG Chi-restraints excluded: chain D residue 1066 ILE Chi-restraints excluded: chain D residue 1073 PRO Chi-restraints excluded: chain D residue 1087 LEU Chi-restraints excluded: chain D residue 1121 LEU Chi-restraints excluded: chain D residue 1123 THR Chi-restraints excluded: chain D residue 1126 SER Chi-restraints excluded: chain D residue 1136 ARG Chi-restraints excluded: chain D residue 1139 ASP Chi-restraints excluded: chain D residue 1148 LEU Chi-restraints excluded: chain D residue 1155 VAL Chi-restraints excluded: chain D residue 1162 LEU Chi-restraints excluded: chain D residue 1165 ILE Chi-restraints excluded: chain D residue 1169 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 3.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 866 GLN ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1032 ASN ** D1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3217 r_free = 0.3217 target = 0.111079 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.2937 r_free = 0.2937 target = 0.092330 restraints weight = 51007.581| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2894 r_free = 0.2894 target = 0.090162 restraints weight = 47978.310| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2900 r_free = 0.2900 target = 0.090709 restraints weight = 57002.170| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.2904 r_free = 0.2904 target = 0.091012 restraints weight = 45825.028| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2905 r_free = 0.2905 target = 0.091094 restraints weight = 41844.145| |-----------------------------------------------------------------------------| r_work (final): 0.2906 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8597 moved from start: 0.8763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.089 0.505 23979 Z= 3.879 Angle : 4.937 47.007 32877 Z= 2.339 Chirality : 0.269 1.602 4015 Planarity : 0.029 0.263 4062 Dihedral : 20.007 131.002 5244 Min Nonbonded Distance : 1.903 Molprobity Statistics. All-atom Clashscore : 86.59 Ramachandran Plot: Outliers : 4.20 % Allowed : 34.27 % Favored : 61.53 % Rotamer: Outliers : 32.75 % Allowed : 22.81 % Favored : 44.44 % Cbeta Deviations : 2.96 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 8.33 % Twisted General : 7.67 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -8.17 (0.08), residues: 2428 helix: -4.87 (0.06), residues: 1668 sheet: None (None), residues: 0 loop : -6.28 (0.13), residues: 760 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.047 0.005 ARG A1138 TYR 0.091 0.017 TYR D 968 PHE 0.145 0.019 PHE C 710 TRP 0.079 0.017 TRP A 680 HIS 0.050 0.012 HIS A 453 Details of bonding type rmsd covalent geometry : bond 0.08863 (23968) covalent geometry : angle 4.92875 (32860) SS BOND : bond 0.03383 ( 4) SS BOND : angle 4.37611 ( 8) hydrogen bonds : bond 0.21505 ( 1200) hydrogen bonds : angle 13.19188 ( 3552) Misc. bond : bond 0.01650 ( 4) link_NAG-ASN : bond 0.01276 ( 3) link_NAG-ASN : angle 17.57770 ( 9) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 757 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 577 poor density : 180 time to evaluate : 0.836 Fit side-chains REVERT: A 459 ARG cc_start: 0.8874 (OUTLIER) cc_final: 0.7332 (mmt90) REVERT: A 563 LEU cc_start: 0.9399 (OUTLIER) cc_final: 0.9074 (tt) REVERT: A 584 ASN cc_start: 0.8858 (OUTLIER) cc_final: 0.8516 (m-40) REVERT: A 594 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8894 (mp) REVERT: A 601 ARG cc_start: 0.6888 (OUTLIER) cc_final: 0.6366 (mtp180) REVERT: A 641 LEU cc_start: 0.9475 (OUTLIER) cc_final: 0.9250 (tt) REVERT: A 675 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.9007 (mp) REVERT: A 684 MET cc_start: 0.9308 (OUTLIER) cc_final: 0.8182 (mpp) REVERT: A 773 PHE cc_start: 0.6647 (OUTLIER) cc_final: 0.5548 (m-10) REVERT: A 776 TRP cc_start: 0.5849 (OUTLIER) cc_final: 0.5186 (t-100) REVERT: A 784 MET cc_start: 0.9221 (tmm) cc_final: 0.8519 (tmm) REVERT: A 833 LEU cc_start: 0.5729 (OUTLIER) cc_final: 0.5495 (mt) REVERT: A 856 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8242 (mm) REVERT: A 944 TYR cc_start: 0.9533 (OUTLIER) cc_final: 0.9304 (t80) REVERT: A 949 GLU cc_start: 0.9096 (OUTLIER) cc_final: 0.8641 (mp0) REVERT: A 1014 GLN cc_start: 0.9265 (OUTLIER) cc_final: 0.8658 (pp30) REVERT: A 1032 ASN cc_start: 0.9384 (OUTLIER) cc_final: 0.8776 (t0) REVERT: A 1055 ASP cc_start: 0.9150 (OUTLIER) cc_final: 0.8622 (t0) REVERT: A 1059 LYS cc_start: 0.9444 (OUTLIER) cc_final: 0.8900 (mtmp) REVERT: A 1115 LYS cc_start: 0.7613 (OUTLIER) cc_final: 0.6703 (pttt) REVERT: A 1147 ARG cc_start: 0.9377 (OUTLIER) cc_final: 0.8268 (ttm170) REVERT: A 1169 GLU cc_start: 0.8339 (OUTLIER) cc_final: 0.7135 (tm-30) REVERT: B 459 ARG cc_start: 0.8894 (OUTLIER) cc_final: 0.7087 (mmt90) REVERT: B 563 LEU cc_start: 0.9412 (OUTLIER) cc_final: 0.9078 (tt) REVERT: B 594 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8934 (mp) REVERT: B 601 ARG cc_start: 0.6846 (OUTLIER) cc_final: 0.6277 (mtp180) REVERT: B 641 LEU cc_start: 0.9472 (OUTLIER) cc_final: 0.9252 (tt) REVERT: B 675 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.8988 (mp) REVERT: B 684 MET cc_start: 0.9357 (OUTLIER) cc_final: 0.8224 (mpp) REVERT: B 773 PHE cc_start: 0.6581 (OUTLIER) cc_final: 0.5581 (m-10) REVERT: B 776 TRP cc_start: 0.5835 (OUTLIER) cc_final: 0.5169 (t-100) REVERT: B 784 MET cc_start: 0.9220 (tmm) cc_final: 0.8490 (tmm) REVERT: B 833 LEU cc_start: 0.5738 (OUTLIER) cc_final: 0.5471 (mt) REVERT: B 856 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8360 (mm) REVERT: B 866 GLN cc_start: 0.8745 (OUTLIER) cc_final: 0.8316 (tt0) REVERT: B 902 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9123 (m-10) REVERT: B 949 GLU cc_start: 0.9045 (OUTLIER) cc_final: 0.7952 (mt-10) REVERT: B 955 ARG cc_start: 0.8632 (OUTLIER) cc_final: 0.7204 (tpm170) REVERT: B 964 ARG cc_start: 0.9364 (OUTLIER) cc_final: 0.8886 (ttm170) REVERT: B 1014 GLN cc_start: 0.9270 (OUTLIER) cc_final: 0.8506 (pp30) REVERT: B 1055 ASP cc_start: 0.9127 (OUTLIER) cc_final: 0.8591 (t0) REVERT: B 1147 ARG cc_start: 0.9366 (OUTLIER) cc_final: 0.8226 (ttm170) REVERT: C 459 ARG cc_start: 0.8858 (OUTLIER) cc_final: 0.7318 (mmt90) REVERT: C 563 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.9067 (tt) REVERT: C 584 ASN cc_start: 0.8881 (OUTLIER) cc_final: 0.8455 (m110) REVERT: C 594 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8920 (mp) REVERT: C 601 ARG cc_start: 0.6878 (OUTLIER) cc_final: 0.6341 (mtp180) REVERT: C 641 LEU cc_start: 0.9488 (OUTLIER) cc_final: 0.9252 (tt) REVERT: C 675 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.8952 (mp) REVERT: C 684 MET cc_start: 0.9311 (OUTLIER) cc_final: 0.8163 (mpp) REVERT: C 773 PHE cc_start: 0.6632 (OUTLIER) cc_final: 0.5621 (m-10) REVERT: C 776 TRP cc_start: 0.6237 (OUTLIER) cc_final: 0.5486 (t-100) REVERT: C 784 MET cc_start: 0.9221 (tmm) cc_final: 0.8507 (tmm) REVERT: C 856 LEU cc_start: 0.8730 (OUTLIER) cc_final: 0.8375 (mm) REVERT: C 902 PHE cc_start: 0.9396 (OUTLIER) cc_final: 0.9164 (m-10) REVERT: C 955 ARG cc_start: 0.8737 (OUTLIER) cc_final: 0.7143 (tpm170) REVERT: C 964 ARG cc_start: 0.9358 (OUTLIER) cc_final: 0.8872 (ttm170) REVERT: C 1014 GLN cc_start: 0.9106 (OUTLIER) cc_final: 0.8620 (pp30) REVERT: C 1055 ASP cc_start: 0.9133 (OUTLIER) cc_final: 0.8586 (t0) REVERT: C 1115 LYS cc_start: 0.7621 (OUTLIER) cc_final: 0.6673 (pttt) REVERT: C 1147 ARG cc_start: 0.9372 (OUTLIER) cc_final: 0.8280 (ttm170) REVERT: D 459 ARG cc_start: 0.8875 (OUTLIER) cc_final: 0.7328 (mmt90) REVERT: D 563 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9049 (tt) REVERT: D 584 ASN cc_start: 0.8803 (OUTLIER) cc_final: 0.8344 (m110) REVERT: D 594 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8936 (mp) REVERT: D 601 ARG cc_start: 0.6893 (OUTLIER) cc_final: 0.6348 (mtp180) REVERT: D 641 LEU cc_start: 0.9496 (OUTLIER) cc_final: 0.9243 (tt) REVERT: D 645 ARG cc_start: 0.8271 (OUTLIER) cc_final: 0.8068 (ttp-110) REVERT: D 675 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.8970 (mp) REVERT: D 684 MET cc_start: 0.9308 (OUTLIER) cc_final: 0.8144 (mpp) REVERT: D 773 PHE cc_start: 0.6541 (OUTLIER) cc_final: 0.5603 (m-10) REVERT: D 776 TRP cc_start: 0.6276 (OUTLIER) cc_final: 0.5591 (t-100) REVERT: D 784 MET cc_start: 0.9194 (ttt) cc_final: 0.8830 (tmm) REVERT: D 856 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8261 (mm) REVERT: D 902 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.9153 (m-10) REVERT: D 955 ARG cc_start: 0.8652 (OUTLIER) cc_final: 0.7414 (tpm170) REVERT: D 964 ARG cc_start: 0.9388 (OUTLIER) cc_final: 0.8938 (ttm170) REVERT: D 967 PHE cc_start: 0.9229 (OUTLIER) cc_final: 0.9017 (m-10) REVERT: D 1014 GLN cc_start: 0.9136 (OUTLIER) cc_final: 0.8644 (pp30) REVERT: D 1055 ASP cc_start: 0.9131 (OUTLIER) cc_final: 0.8584 (t0) REVERT: D 1062 ARG cc_start: 0.9441 (OUTLIER) cc_final: 0.8634 (ttt90) REVERT: D 1138 ARG cc_start: 0.8833 (OUTLIER) cc_final: 0.8556 (mmp80) REVERT: D 1147 ARG cc_start: 0.9386 (OUTLIER) cc_final: 0.8330 (ttm170) REVERT: D 1169 GLU cc_start: 0.8130 (OUTLIER) cc_final: 0.6806 (tm-30) outliers start: 577 outliers final: 414 residues processed: 701 average time/residue: 0.1753 time to fit residues: 189.2813 Evaluate side-chains 670 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 494 poor density : 176 time to evaluate : 0.834 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 405 ARG Chi-restraints excluded: chain A residue 408 ILE Chi-restraints excluded: chain A residue 411 SER Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 441 VAL Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 453 HIS Chi-restraints excluded: chain A residue 459 ARG Chi-restraints excluded: chain A residue 469 SER Chi-restraints excluded: chain A residue 471 SER Chi-restraints excluded: chain A residue 473 ILE Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 545 THR Chi-restraints excluded: chain A residue 563 LEU Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 568 LEU Chi-restraints excluded: chain A residue 581 MET Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 587 SER Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 601 ARG Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 605 ASP Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 636 VAL Chi-restraints excluded: chain A residue 641 LEU Chi-restraints excluded: chain A residue 643 LEU Chi-restraints excluded: chain A residue 649 TRP Chi-restraints excluded: chain A residue 653 THR Chi-restraints excluded: chain A residue 656 GLN Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 664 ARG Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 675 LEU Chi-restraints excluded: chain A residue 678 GLN Chi-restraints excluded: chain A residue 684 MET Chi-restraints excluded: chain A residue 686 SER Chi-restraints excluded: chain A residue 690 ILE Chi-restraints excluded: chain A residue 710 PHE Chi-restraints excluded: chain A residue 768 CYS Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 775 PHE Chi-restraints excluded: chain A residue 776 TRP Chi-restraints excluded: chain A residue 779 PRO Chi-restraints excluded: chain A residue 781 THR Chi-restraints excluded: chain A residue 782 ILE Chi-restraints excluded: chain A residue 789 SER Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 796 LEU Chi-restraints excluded: chain A residue 798 SER Chi-restraints excluded: chain A residue 803 VAL Chi-restraints excluded: chain A residue 817 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 856 LEU Chi-restraints excluded: chain A residue 866 GLN Chi-restraints excluded: chain A residue 867 CYS Chi-restraints excluded: chain A residue 869 LEU Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 879 VAL Chi-restraints excluded: chain A residue 881 CYS Chi-restraints excluded: chain A residue 884 THR Chi-restraints excluded: chain A residue 885 PRO Chi-restraints excluded: chain A residue 887 LEU Chi-restraints excluded: chain A residue 890 LEU Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 906 LEU Chi-restraints excluded: chain A residue 912 VAL Chi-restraints excluded: chain A residue 919 LYS Chi-restraints excluded: chain A residue 922 ILE Chi-restraints excluded: chain A residue 924 SER Chi-restraints excluded: chain A residue 930 VAL Chi-restraints excluded: chain A residue 933 PHE Chi-restraints excluded: chain A residue 935 PHE Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 944 TYR Chi-restraints excluded: chain A residue 948 THR Chi-restraints excluded: chain A residue 949 GLU Chi-restraints excluded: chain A residue 951 LEU Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 957 SER Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 962 ILE Chi-restraints excluded: chain A residue 964 ARG Chi-restraints excluded: chain A residue 991 SER Chi-restraints excluded: chain A residue 1003 PRO Chi-restraints excluded: chain A residue 1012 VAL Chi-restraints excluded: chain A residue 1013 SER Chi-restraints excluded: chain A residue 1014 GLN Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1025 VAL Chi-restraints excluded: chain A residue 1032 ASN Chi-restraints excluded: chain A residue 1036 VAL Chi-restraints excluded: chain A residue 1039 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1045 TYR Chi-restraints excluded: chain A residue 1046 THR Chi-restraints excluded: chain A residue 1054 SER Chi-restraints excluded: chain A residue 1055 ASP Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1059 LYS Chi-restraints excluded: chain A residue 1066 ILE Chi-restraints excluded: chain A residue 1068 GLU Chi-restraints excluded: chain A residue 1073 PRO Chi-restraints excluded: chain A residue 1082 ILE Chi-restraints excluded: chain A residue 1087 LEU Chi-restraints excluded: chain A residue 1115 LYS Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1123 THR Chi-restraints excluded: chain A residue 1126 SER Chi-restraints excluded: chain A residue 1139 ASP Chi-restraints excluded: chain A residue 1147 ARG Chi-restraints excluded: chain A residue 1148 LEU Chi-restraints excluded: chain A residue 1149 LYS Chi-restraints excluded: chain A residue 1155 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1169 GLU Chi-restraints excluded: chain A residue 1174 VAL Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 399 LEU Chi-restraints excluded: chain B residue 405 ARG Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 441 VAL Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 453 HIS Chi-restraints excluded: chain B residue 459 ARG Chi-restraints excluded: chain B residue 469 SER Chi-restraints excluded: chain B residue 471 SER Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 477 LEU Chi-restraints excluded: chain B residue 533 PHE Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 545 THR Chi-restraints excluded: chain B residue 563 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 581 MET Chi-restraints excluded: chain B residue 584 ASN Chi-restraints excluded: chain B residue 587 SER Chi-restraints excluded: chain B residue 594 LEU Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 601 ARG Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 GLU Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 624 VAL Chi-restraints excluded: chain B residue 634 SER Chi-restraints excluded: chain B residue 636 VAL Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 643 LEU Chi-restraints excluded: chain B residue 649 TRP Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 656 GLN Chi-restraints excluded: chain B residue 657 LEU Chi-restraints excluded: chain B residue 664 ARG Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 674 SER Chi-restraints excluded: chain B residue 675 LEU Chi-restraints excluded: chain B residue 678 GLN Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 690 ILE Chi-restraints excluded: chain B residue 710 PHE Chi-restraints excluded: chain B residue 768 CYS Chi-restraints excluded: chain B residue 773 PHE Chi-restraints excluded: chain B residue 775 PHE Chi-restraints excluded: chain B residue 776 TRP Chi-restraints excluded: chain B residue 779 PRO Chi-restraints excluded: chain B residue 781 THR Chi-restraints excluded: chain B residue 782 ILE Chi-restraints excluded: chain B residue 788 VAL Chi-restraints excluded: chain B residue 789 SER Chi-restraints excluded: chain B residue 794 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 796 LEU Chi-restraints excluded: chain B residue 803 VAL Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 817 LEU Chi-restraints excluded: chain B residue 823 THR Chi-restraints excluded: chain B residue 829 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 866 GLN Chi-restraints excluded: chain B residue 867 CYS Chi-restraints excluded: chain B residue 869 LEU Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 879 VAL Chi-restraints excluded: chain B residue 881 CYS Chi-restraints excluded: chain B residue 884 THR Chi-restraints excluded: chain B residue 887 LEU Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 902 PHE Chi-restraints excluded: chain B residue 906 LEU Chi-restraints excluded: chain B residue 912 VAL Chi-restraints excluded: chain B residue 919 LYS Chi-restraints excluded: chain B residue 922 ILE Chi-restraints excluded: chain B residue 930 VAL Chi-restraints excluded: chain B residue 933 PHE Chi-restraints excluded: chain B residue 935 PHE Chi-restraints excluded: chain B residue 937 LEU Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 949 GLU Chi-restraints excluded: chain B residue 951 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 964 ARG Chi-restraints excluded: chain B residue 975 PHE Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 991 SER Chi-restraints excluded: chain B residue 1003 PRO Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1013 SER Chi-restraints excluded: chain B residue 1014 GLN Chi-restraints excluded: chain B residue 1020 VAL Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1025 VAL Chi-restraints excluded: chain B residue 1036 VAL Chi-restraints excluded: chain B residue 1039 LEU Chi-restraints excluded: chain B residue 1042 MET Chi-restraints excluded: chain B residue 1045 TYR Chi-restraints excluded: chain B residue 1046 THR Chi-restraints excluded: chain B residue 1054 SER Chi-restraints excluded: chain B residue 1055 ASP Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1066 ILE Chi-restraints excluded: chain B residue 1073 PRO Chi-restraints excluded: chain B residue 1082 ILE Chi-restraints excluded: chain B residue 1087 LEU Chi-restraints excluded: chain B residue 1121 LEU Chi-restraints excluded: chain B residue 1123 THR Chi-restraints excluded: chain B residue 1126 SER Chi-restraints excluded: chain B residue 1139 ASP Chi-restraints excluded: chain B residue 1147 ARG Chi-restraints excluded: chain B residue 1148 LEU Chi-restraints excluded: chain B residue 1149 LYS Chi-restraints excluded: chain B residue 1155 VAL Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain B residue 1169 GLU Chi-restraints excluded: chain B residue 1174 VAL Chi-restraints excluded: chain C residue 397 LEU Chi-restraints excluded: chain C residue 399 LEU Chi-restraints excluded: chain C residue 408 ILE Chi-restraints excluded: chain C residue 411 SER Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 441 VAL Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 453 HIS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 469 SER Chi-restraints excluded: chain C residue 471 SER Chi-restraints excluded: chain C residue 473 ILE Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 540 LEU Chi-restraints excluded: chain C residue 545 THR Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 564 LEU Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 581 MET Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 587 SER Chi-restraints excluded: chain C residue 594 LEU Chi-restraints excluded: chain C residue 601 ARG Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 603 GLU Chi-restraints excluded: chain C residue 605 ASP Chi-restraints excluded: chain C residue 624 VAL Chi-restraints excluded: chain C residue 633 SER Chi-restraints excluded: chain C residue 634 SER Chi-restraints excluded: chain C residue 636 VAL Chi-restraints excluded: chain C residue 641 LEU Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 649 TRP Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 656 GLN Chi-restraints excluded: chain C residue 657 LEU Chi-restraints excluded: chain C residue 664 ARG Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 675 LEU Chi-restraints excluded: chain C residue 678 GLN Chi-restraints excluded: chain C residue 684 MET Chi-restraints excluded: chain C residue 690 ILE Chi-restraints excluded: chain C residue 710 PHE Chi-restraints excluded: chain C residue 768 CYS Chi-restraints excluded: chain C residue 773 PHE Chi-restraints excluded: chain C residue 774 HIS Chi-restraints excluded: chain C residue 775 PHE Chi-restraints excluded: chain C residue 776 TRP Chi-restraints excluded: chain C residue 779 PRO Chi-restraints excluded: chain C residue 781 THR Chi-restraints excluded: chain C residue 782 ILE Chi-restraints excluded: chain C residue 789 SER Chi-restraints excluded: chain C residue 794 LEU Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 803 VAL Chi-restraints excluded: chain C residue 816 LEU Chi-restraints excluded: chain C residue 823 THR Chi-restraints excluded: chain C residue 829 LEU Chi-restraints excluded: chain C residue 856 LEU Chi-restraints excluded: chain C residue 869 LEU Chi-restraints excluded: chain C residue 876 LEU Chi-restraints excluded: chain C residue 879 VAL Chi-restraints excluded: chain C residue 881 CYS Chi-restraints excluded: chain C residue 884 THR Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 898 ASP Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 902 PHE Chi-restraints excluded: chain C residue 906 LEU Chi-restraints excluded: chain C residue 912 VAL Chi-restraints excluded: chain C residue 919 LYS Chi-restraints excluded: chain C residue 922 ILE Chi-restraints excluded: chain C residue 930 VAL Chi-restraints excluded: chain C residue 933 PHE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 935 PHE Chi-restraints excluded: chain C residue 937 LEU Chi-restraints excluded: chain C residue 948 THR Chi-restraints excluded: chain C residue 951 LEU Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 953 ARG Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 961 SER Chi-restraints excluded: chain C residue 964 ARG Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 991 SER Chi-restraints excluded: chain C residue 994 SER Chi-restraints excluded: chain C residue 1003 PRO Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1013 SER Chi-restraints excluded: chain C residue 1014 GLN Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1025 VAL Chi-restraints excluded: chain C residue 1036 VAL Chi-restraints excluded: chain C residue 1039 LEU Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1045 TYR Chi-restraints excluded: chain C residue 1046 THR Chi-restraints excluded: chain C residue 1054 SER Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1066 ILE Chi-restraints excluded: chain C residue 1073 PRO Chi-restraints excluded: chain C residue 1082 ILE Chi-restraints excluded: chain C residue 1087 LEU Chi-restraints excluded: chain C residue 1115 LYS Chi-restraints excluded: chain C residue 1121 LEU Chi-restraints excluded: chain C residue 1123 THR Chi-restraints excluded: chain C residue 1126 SER Chi-restraints excluded: chain C residue 1138 ARG Chi-restraints excluded: chain C residue 1139 ASP Chi-restraints excluded: chain C residue 1147 ARG Chi-restraints excluded: chain C residue 1148 LEU Chi-restraints excluded: chain C residue 1149 LYS Chi-restraints excluded: chain C residue 1155 VAL Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain C residue 1174 VAL Chi-restraints excluded: chain D residue 397 LEU Chi-restraints excluded: chain D residue 399 LEU Chi-restraints excluded: chain D residue 408 ILE Chi-restraints excluded: chain D residue 411 SER Chi-restraints excluded: chain D residue 413 LEU Chi-restraints excluded: chain D residue 441 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 453 HIS Chi-restraints excluded: chain D residue 459 ARG Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain D residue 471 SER Chi-restraints excluded: chain D residue 473 ILE Chi-restraints excluded: chain D residue 477 LEU Chi-restraints excluded: chain D residue 533 PHE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 564 LEU Chi-restraints excluded: chain D residue 568 LEU Chi-restraints excluded: chain D residue 581 MET Chi-restraints excluded: chain D residue 584 ASN Chi-restraints excluded: chain D residue 587 SER Chi-restraints excluded: chain D residue 594 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 601 ARG Chi-restraints excluded: chain D residue 602 LEU Chi-restraints excluded: chain D residue 605 ASP Chi-restraints excluded: chain D residue 624 VAL Chi-restraints excluded: chain D residue 634 SER Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 641 LEU Chi-restraints excluded: chain D residue 643 LEU Chi-restraints excluded: chain D residue 645 ARG Chi-restraints excluded: chain D residue 649 TRP Chi-restraints excluded: chain D residue 653 THR Chi-restraints excluded: chain D residue 656 GLN Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 664 ARG Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 674 SER Chi-restraints excluded: chain D residue 675 LEU Chi-restraints excluded: chain D residue 678 GLN Chi-restraints excluded: chain D residue 684 MET Chi-restraints excluded: chain D residue 690 ILE Chi-restraints excluded: chain D residue 710 PHE Chi-restraints excluded: chain D residue 768 CYS Chi-restraints excluded: chain D residue 773 PHE Chi-restraints excluded: chain D residue 774 HIS Chi-restraints excluded: chain D residue 775 PHE Chi-restraints excluded: chain D residue 776 TRP Chi-restraints excluded: chain D residue 779 PRO Chi-restraints excluded: chain D residue 781 THR Chi-restraints excluded: chain D residue 782 ILE Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 794 LEU Chi-restraints excluded: chain D residue 795 LEU Chi-restraints excluded: chain D residue 796 LEU Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 LEU Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 829 LEU Chi-restraints excluded: chain D residue 856 LEU Chi-restraints excluded: chain D residue 866 GLN Chi-restraints excluded: chain D residue 869 LEU Chi-restraints excluded: chain D residue 876 LEU Chi-restraints excluded: chain D residue 879 VAL Chi-restraints excluded: chain D residue 881 CYS Chi-restraints excluded: chain D residue 884 THR Chi-restraints excluded: chain D residue 885 PRO Chi-restraints excluded: chain D residue 887 LEU Chi-restraints excluded: chain D residue 898 ASP Chi-restraints excluded: chain D residue 902 PHE Chi-restraints excluded: chain D residue 906 LEU Chi-restraints excluded: chain D residue 912 VAL Chi-restraints excluded: chain D residue 919 LYS Chi-restraints excluded: chain D residue 922 ILE Chi-restraints excluded: chain D residue 924 SER Chi-restraints excluded: chain D residue 930 VAL Chi-restraints excluded: chain D residue 933 PHE Chi-restraints excluded: chain D residue 935 PHE Chi-restraints excluded: chain D residue 937 LEU Chi-restraints excluded: chain D residue 948 THR Chi-restraints excluded: chain D residue 951 LEU Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 955 ARG Chi-restraints excluded: chain D residue 961 SER Chi-restraints excluded: chain D residue 964 ARG Chi-restraints excluded: chain D residue 967 PHE Chi-restraints excluded: chain D residue 969 ARG Chi-restraints excluded: chain D residue 990 HIS Chi-restraints excluded: chain D residue 991 SER Chi-restraints excluded: chain D residue 1003 PRO Chi-restraints excluded: chain D residue 1012 VAL Chi-restraints excluded: chain D residue 1013 SER Chi-restraints excluded: chain D residue 1014 GLN Chi-restraints excluded: chain D residue 1020 VAL Chi-restraints excluded: chain D residue 1022 LEU Chi-restraints excluded: chain D residue 1025 VAL Chi-restraints excluded: chain D residue 1036 VAL Chi-restraints excluded: chain D residue 1039 LEU Chi-restraints excluded: chain D residue 1042 MET Chi-restraints excluded: chain D residue 1045 TYR Chi-restraints excluded: chain D residue 1046 THR Chi-restraints excluded: chain D residue 1054 SER Chi-restraints excluded: chain D residue 1055 ASP Chi-restraints excluded: chain D residue 1056 LEU Chi-restraints excluded: chain D residue 1062 ARG Chi-restraints excluded: chain D residue 1066 ILE Chi-restraints excluded: chain D residue 1071 SER Chi-restraints excluded: chain D residue 1073 PRO Chi-restraints excluded: chain D residue 1082 ILE Chi-restraints excluded: chain D residue 1087 LEU Chi-restraints excluded: chain D residue 1121 LEU Chi-restraints excluded: chain D residue 1123 THR Chi-restraints excluded: chain D residue 1126 SER Chi-restraints excluded: chain D residue 1138 ARG Chi-restraints excluded: chain D residue 1139 ASP Chi-restraints excluded: chain D residue 1147 ARG Chi-restraints excluded: chain D residue 1148 LEU Chi-restraints excluded: chain D residue 1149 LYS Chi-restraints excluded: chain D residue 1155 VAL Chi-restraints excluded: chain D residue 1169 GLU Chi-restraints excluded: chain D residue 1174 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 3.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1032 ASN ** C1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3217 r_free = 0.3217 target = 0.111195 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.2971 r_free = 0.2971 target = 0.094594 restraints weight = 50814.619| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2933 r_free = 0.2933 target = 0.092649 restraints weight = 70796.248| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.093723 restraints weight = 69891.482| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.2946 r_free = 0.2946 target = 0.093810 restraints weight = 50238.072| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2947 r_free = 0.2947 target = 0.093915 restraints weight = 48559.457| |-----------------------------------------------------------------------------| r_work (final): 0.2958 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8565 moved from start: 0.8898 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.088 0.507 23979 Z= 3.874 Angle : 4.931 47.429 32877 Z= 2.337 Chirality : 0.268 1.632 4015 Planarity : 0.028 0.237 4062 Dihedral : 20.077 142.754 5244 Min Nonbonded Distance : 1.892 Molprobity Statistics. All-atom Clashscore : 86.79 Ramachandran Plot: Outliers : 4.04 % Allowed : 34.18 % Favored : 61.78 % Rotamer: Outliers : 35.02 % Allowed : 22.02 % Favored : 42.96 % Cbeta Deviations : 2.99 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 8.33 % Twisted General : 7.88 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -8.21 (0.08), residues: 2428 helix: -4.89 (0.05), residues: 1640 sheet: None (None), residues: 0 loop : -6.33 (0.13), residues: 788 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.046 0.004 ARG C1138 TYR 0.093 0.017 TYR D 968 PHE 0.145 0.018 PHE B 710 TRP 0.078 0.017 TRP A 680 HIS 0.051 0.012 HIS B 453 Details of bonding type rmsd covalent geometry : bond 0.08850 (23968) covalent geometry : angle 4.92396 (32860) SS BOND : bond 0.02823 ( 4) SS BOND : angle 4.37009 ( 8) hydrogen bonds : bond 0.21597 ( 1200) hydrogen bonds : angle 13.24272 ( 3552) Misc. bond : bond 0.01565 ( 4) link_NAG-ASN : bond 0.01222 ( 3) link_NAG-ASN : angle 16.38605 ( 9) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 801 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 617 poor density : 184 time to evaluate : 0.832 Fit side-chains REVERT: A 459 ARG cc_start: 0.8824 (OUTLIER) cc_final: 0.7241 (mmt90) REVERT: A 563 LEU cc_start: 0.9432 (OUTLIER) cc_final: 0.9107 (tt) REVERT: A 571 ARG cc_start: 0.9199 (OUTLIER) cc_final: 0.8993 (ttm170) REVERT: A 584 ASN cc_start: 0.8860 (OUTLIER) cc_final: 0.8456 (m-40) REVERT: A 601 ARG cc_start: 0.6920 (OUTLIER) cc_final: 0.6336 (mtp180) REVERT: A 641 LEU cc_start: 0.9527 (OUTLIER) cc_final: 0.9276 (tt) REVERT: A 644 ARG cc_start: 0.9159 (OUTLIER) cc_final: 0.8349 (ptt-90) REVERT: A 675 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.9013 (mp) REVERT: A 684 MET cc_start: 0.9287 (OUTLIER) cc_final: 0.8178 (mpp) REVERT: A 773 PHE cc_start: 0.6636 (OUTLIER) cc_final: 0.5594 (m-10) REVERT: A 776 TRP cc_start: 0.6224 (OUTLIER) cc_final: 0.5623 (t-100) REVERT: A 833 LEU cc_start: 0.5674 (OUTLIER) cc_final: 0.5445 (mt) REVERT: A 856 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8375 (mm) REVERT: A 944 TYR cc_start: 0.9568 (OUTLIER) cc_final: 0.9360 (t80) REVERT: A 949 GLU cc_start: 0.9145 (OUTLIER) cc_final: 0.8650 (mp0) REVERT: A 967 PHE cc_start: 0.9267 (OUTLIER) cc_final: 0.8952 (m-10) REVERT: A 1014 GLN cc_start: 0.9228 (OUTLIER) cc_final: 0.8586 (pp30) REVERT: A 1032 ASN cc_start: 0.9484 (OUTLIER) cc_final: 0.8951 (t0) REVERT: A 1055 ASP cc_start: 0.9169 (OUTLIER) cc_final: 0.8667 (t0) REVERT: A 1059 LYS cc_start: 0.9438 (OUTLIER) cc_final: 0.8889 (mtmp) REVERT: A 1115 LYS cc_start: 0.7619 (OUTLIER) cc_final: 0.6728 (pttt) REVERT: A 1136 ARG cc_start: 0.8639 (OUTLIER) cc_final: 0.7944 (ttm-80) REVERT: A 1147 ARG cc_start: 0.9376 (OUTLIER) cc_final: 0.8283 (ttm170) REVERT: A 1169 GLU cc_start: 0.8361 (OUTLIER) cc_final: 0.7146 (tm-30) REVERT: B 459 ARG cc_start: 0.8866 (OUTLIER) cc_final: 0.7091 (mmt90) REVERT: B 563 LEU cc_start: 0.9439 (OUTLIER) cc_final: 0.9098 (tt) REVERT: B 601 ARG cc_start: 0.6872 (OUTLIER) cc_final: 0.6277 (mtp180) REVERT: B 641 LEU cc_start: 0.9528 (OUTLIER) cc_final: 0.9278 (tt) REVERT: B 644 ARG cc_start: 0.9151 (OUTLIER) cc_final: 0.8348 (ptt-90) REVERT: B 675 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.9000 (mp) REVERT: B 684 MET cc_start: 0.9311 (OUTLIER) cc_final: 0.8184 (mpp) REVERT: B 773 PHE cc_start: 0.6564 (OUTLIER) cc_final: 0.5554 (m-10) REVERT: B 776 TRP cc_start: 0.6229 (OUTLIER) cc_final: 0.5643 (t-100) REVERT: B 833 LEU cc_start: 0.5655 (OUTLIER) cc_final: 0.5422 (mt) REVERT: B 856 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8439 (mm) REVERT: B 866 GLN cc_start: 0.8724 (OUTLIER) cc_final: 0.8312 (tt0) REVERT: B 944 TYR cc_start: 0.9562 (OUTLIER) cc_final: 0.9352 (t80) REVERT: B 949 GLU cc_start: 0.9036 (OUTLIER) cc_final: 0.7951 (mt-10) REVERT: B 955 ARG cc_start: 0.8656 (OUTLIER) cc_final: 0.7366 (tpm170) REVERT: B 964 ARG cc_start: 0.9408 (OUTLIER) cc_final: 0.8923 (ttm170) REVERT: B 1014 GLN cc_start: 0.9221 (OUTLIER) cc_final: 0.8558 (pp30) REVERT: B 1049 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.8358 (mtmt) REVERT: B 1055 ASP cc_start: 0.9150 (OUTLIER) cc_final: 0.8622 (t0) REVERT: B 1136 ARG cc_start: 0.8679 (OUTLIER) cc_final: 0.7609 (ttm-80) REVERT: B 1147 ARG cc_start: 0.9364 (OUTLIER) cc_final: 0.8229 (ttm170) REVERT: C 459 ARG cc_start: 0.8814 (OUTLIER) cc_final: 0.7231 (mmt90) REVERT: C 563 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9088 (tt) REVERT: C 574 MET cc_start: 0.8936 (OUTLIER) cc_final: 0.8722 (ttp) REVERT: C 584 ASN cc_start: 0.8834 (OUTLIER) cc_final: 0.8296 (m110) REVERT: C 601 ARG cc_start: 0.6915 (OUTLIER) cc_final: 0.6339 (mtp180) REVERT: C 641 LEU cc_start: 0.9527 (OUTLIER) cc_final: 0.9257 (tt) REVERT: C 644 ARG cc_start: 0.9173 (OUTLIER) cc_final: 0.8373 (ptt-90) REVERT: C 675 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.8959 (mp) REVERT: C 684 MET cc_start: 0.9281 (OUTLIER) cc_final: 0.8179 (mpp) REVERT: C 773 PHE cc_start: 0.6672 (OUTLIER) cc_final: 0.5675 (m-10) REVERT: C 776 TRP cc_start: 0.6223 (OUTLIER) cc_final: 0.5659 (t-100) REVERT: C 833 LEU cc_start: 0.5619 (OUTLIER) cc_final: 0.5378 (mt) REVERT: C 856 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8455 (mm) REVERT: C 944 TYR cc_start: 0.9584 (OUTLIER) cc_final: 0.9347 (t80) REVERT: C 955 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.7140 (tpm170) REVERT: C 964 ARG cc_start: 0.9402 (OUTLIER) cc_final: 0.8929 (ttm170) REVERT: C 1014 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8627 (pp30) REVERT: C 1049 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.8344 (mtmt) REVERT: C 1055 ASP cc_start: 0.9158 (OUTLIER) cc_final: 0.8633 (t0) REVERT: C 1115 LYS cc_start: 0.7620 (OUTLIER) cc_final: 0.6687 (pttt) REVERT: C 1136 ARG cc_start: 0.8606 (OUTLIER) cc_final: 0.7916 (ttm-80) REVERT: C 1147 ARG cc_start: 0.9376 (OUTLIER) cc_final: 0.8308 (ttm170) REVERT: D 459 ARG cc_start: 0.8814 (OUTLIER) cc_final: 0.7221 (mmt90) REVERT: D 563 LEU cc_start: 0.9425 (OUTLIER) cc_final: 0.9081 (tt) REVERT: D 584 ASN cc_start: 0.8813 (OUTLIER) cc_final: 0.8261 (m110) REVERT: D 601 ARG cc_start: 0.6915 (OUTLIER) cc_final: 0.6333 (mtp180) REVERT: D 641 LEU cc_start: 0.9533 (OUTLIER) cc_final: 0.9252 (tt) REVERT: D 644 ARG cc_start: 0.9185 (OUTLIER) cc_final: 0.8407 (ptt-90) REVERT: D 675 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.8965 (mp) REVERT: D 684 MET cc_start: 0.9282 (OUTLIER) cc_final: 0.8141 (mpp) REVERT: D 773 PHE cc_start: 0.6673 (OUTLIER) cc_final: 0.5671 (m-10) REVERT: D 776 TRP cc_start: 0.6228 (OUTLIER) cc_final: 0.5683 (t-100) REVERT: D 784 MET cc_start: 0.9206 (ttt) cc_final: 0.8782 (tmm) REVERT: D 833 LEU cc_start: 0.5585 (OUTLIER) cc_final: 0.5337 (mt) REVERT: D 856 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8366 (mm) REVERT: D 944 TYR cc_start: 0.9578 (OUTLIER) cc_final: 0.9361 (t80) REVERT: D 955 ARG cc_start: 0.8652 (OUTLIER) cc_final: 0.7252 (tpm170) REVERT: D 964 ARG cc_start: 0.9414 (OUTLIER) cc_final: 0.8953 (ttm170) REVERT: D 967 PHE cc_start: 0.9208 (OUTLIER) cc_final: 0.8997 (m-10) REVERT: D 987 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.8863 (mt) REVERT: D 1014 GLN cc_start: 0.9088 (OUTLIER) cc_final: 0.8795 (pp30) REVERT: D 1032 ASN cc_start: 0.9361 (OUTLIER) cc_final: 0.8851 (t0) REVERT: D 1049 LYS cc_start: 0.8657 (OUTLIER) cc_final: 0.8337 (mtmt) REVERT: D 1055 ASP cc_start: 0.9141 (OUTLIER) cc_final: 0.8610 (t0) REVERT: D 1062 ARG cc_start: 0.9459 (OUTLIER) cc_final: 0.8655 (ttt90) REVERT: D 1136 ARG cc_start: 0.8598 (OUTLIER) cc_final: 0.7943 (ttm-80) REVERT: D 1138 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.8488 (mmp80) REVERT: D 1147 ARG cc_start: 0.9394 (OUTLIER) cc_final: 0.8299 (ttm170) REVERT: D 1169 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.6796 (tm-30) outliers start: 617 outliers final: 453 residues processed: 741 average time/residue: 0.1700 time to fit residues: 194.9509 Evaluate side-chains 720 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 546 poor density : 174 time to evaluate : 0.800 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 408 ILE Chi-restraints excluded: chain A residue 411 SER Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain A residue 441 VAL Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 453 HIS Chi-restraints excluded: chain A residue 459 ARG Chi-restraints excluded: chain A residue 469 SER Chi-restraints excluded: chain A residue 471 SER Chi-restraints excluded: chain A residue 473 ILE Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 545 THR Chi-restraints excluded: chain A residue 563 LEU Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 568 LEU Chi-restraints excluded: chain A residue 571 ARG Chi-restraints excluded: chain A residue 581 MET Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 587 SER Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 601 ARG Chi-restraints excluded: chain A residue 605 ASP Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 636 VAL Chi-restraints excluded: chain A residue 641 LEU Chi-restraints excluded: chain A residue 643 LEU Chi-restraints excluded: chain A residue 644 ARG Chi-restraints excluded: chain A residue 649 TRP Chi-restraints excluded: chain A residue 653 THR Chi-restraints excluded: chain A residue 656 GLN Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 664 ARG Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 675 LEU Chi-restraints excluded: chain A residue 678 GLN Chi-restraints excluded: chain A residue 684 MET Chi-restraints excluded: chain A residue 686 SER Chi-restraints excluded: chain A residue 690 ILE Chi-restraints excluded: chain A residue 710 PHE Chi-restraints excluded: chain A residue 768 CYS Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 774 HIS Chi-restraints excluded: chain A residue 775 PHE Chi-restraints excluded: chain A residue 776 TRP Chi-restraints excluded: chain A residue 779 PRO Chi-restraints excluded: chain A residue 781 THR Chi-restraints excluded: chain A residue 782 ILE Chi-restraints excluded: chain A residue 788 VAL Chi-restraints excluded: chain A residue 789 SER Chi-restraints excluded: chain A residue 794 LEU Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 796 LEU Chi-restraints excluded: chain A residue 803 VAL Chi-restraints excluded: chain A residue 817 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 854 GLN Chi-restraints excluded: chain A residue 856 LEU Chi-restraints excluded: chain A residue 866 GLN Chi-restraints excluded: chain A residue 867 CYS Chi-restraints excluded: chain A residue 869 LEU Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 879 VAL Chi-restraints excluded: chain A residue 881 CYS Chi-restraints excluded: chain A residue 884 THR Chi-restraints excluded: chain A residue 885 PRO Chi-restraints excluded: chain A residue 887 LEU Chi-restraints excluded: chain A residue 890 LEU Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 906 LEU Chi-restraints excluded: chain A residue 912 VAL Chi-restraints excluded: chain A residue 919 LYS Chi-restraints excluded: chain A residue 922 ILE Chi-restraints excluded: chain A residue 924 SER Chi-restraints excluded: chain A residue 930 VAL Chi-restraints excluded: chain A residue 933 PHE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 944 TYR Chi-restraints excluded: chain A residue 948 THR Chi-restraints excluded: chain A residue 949 GLU Chi-restraints excluded: chain A residue 951 LEU Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 957 SER Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 962 ILE Chi-restraints excluded: chain A residue 964 ARG Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain A residue 991 SER Chi-restraints excluded: chain A residue 1003 PRO Chi-restraints excluded: chain A residue 1012 VAL Chi-restraints excluded: chain A residue 1013 SER Chi-restraints excluded: chain A residue 1014 GLN Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1025 VAL Chi-restraints excluded: chain A residue 1032 ASN Chi-restraints excluded: chain A residue 1036 VAL Chi-restraints excluded: chain A residue 1039 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1045 TYR Chi-restraints excluded: chain A residue 1046 THR Chi-restraints excluded: chain A residue 1054 SER Chi-restraints excluded: chain A residue 1055 ASP Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1059 LYS Chi-restraints excluded: chain A residue 1066 ILE Chi-restraints excluded: chain A residue 1068 GLU Chi-restraints excluded: chain A residue 1071 SER Chi-restraints excluded: chain A residue 1073 PRO Chi-restraints excluded: chain A residue 1082 ILE Chi-restraints excluded: chain A residue 1087 LEU Chi-restraints excluded: chain A residue 1115 LYS Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1123 THR Chi-restraints excluded: chain A residue 1126 SER Chi-restraints excluded: chain A residue 1129 LYS Chi-restraints excluded: chain A residue 1136 ARG Chi-restraints excluded: chain A residue 1139 ASP Chi-restraints excluded: chain A residue 1147 ARG Chi-restraints excluded: chain A residue 1148 LEU Chi-restraints excluded: chain A residue 1149 LYS Chi-restraints excluded: chain A residue 1155 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1166 ARG Chi-restraints excluded: chain A residue 1169 GLU Chi-restraints excluded: chain A residue 1174 VAL Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 399 LEU Chi-restraints excluded: chain B residue 405 ARG Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 430 MET Chi-restraints excluded: chain B residue 441 VAL Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 453 HIS Chi-restraints excluded: chain B residue 459 ARG Chi-restraints excluded: chain B residue 469 SER Chi-restraints excluded: chain B residue 471 SER Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 477 LEU Chi-restraints excluded: chain B residue 533 PHE Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 545 THR Chi-restraints excluded: chain B residue 563 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 581 MET Chi-restraints excluded: chain B residue 584 ASN Chi-restraints excluded: chain B residue 587 SER Chi-restraints excluded: chain B residue 594 LEU Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 601 ARG Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 GLU Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 624 VAL Chi-restraints excluded: chain B residue 634 SER Chi-restraints excluded: chain B residue 636 VAL Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 643 LEU Chi-restraints excluded: chain B residue 644 ARG Chi-restraints excluded: chain B residue 649 TRP Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 656 GLN Chi-restraints excluded: chain B residue 657 LEU Chi-restraints excluded: chain B residue 664 ARG Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 674 SER Chi-restraints excluded: chain B residue 675 LEU Chi-restraints excluded: chain B residue 678 GLN Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 690 ILE Chi-restraints excluded: chain B residue 710 PHE Chi-restraints excluded: chain B residue 768 CYS Chi-restraints excluded: chain B residue 773 PHE Chi-restraints excluded: chain B residue 774 HIS Chi-restraints excluded: chain B residue 775 PHE Chi-restraints excluded: chain B residue 776 TRP Chi-restraints excluded: chain B residue 779 PRO Chi-restraints excluded: chain B residue 781 THR Chi-restraints excluded: chain B residue 782 ILE Chi-restraints excluded: chain B residue 789 SER Chi-restraints excluded: chain B residue 794 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 796 LEU Chi-restraints excluded: chain B residue 798 SER Chi-restraints excluded: chain B residue 803 VAL Chi-restraints excluded: chain B residue 813 LEU Chi-restraints excluded: chain B residue 817 LEU Chi-restraints excluded: chain B residue 823 THR Chi-restraints excluded: chain B residue 829 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 866 GLN Chi-restraints excluded: chain B residue 867 CYS Chi-restraints excluded: chain B residue 869 LEU Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 879 VAL Chi-restraints excluded: chain B residue 881 CYS Chi-restraints excluded: chain B residue 885 PRO Chi-restraints excluded: chain B residue 887 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 897 ILE Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 906 LEU Chi-restraints excluded: chain B residue 912 VAL Chi-restraints excluded: chain B residue 919 LYS Chi-restraints excluded: chain B residue 922 ILE Chi-restraints excluded: chain B residue 924 SER Chi-restraints excluded: chain B residue 930 VAL Chi-restraints excluded: chain B residue 933 PHE Chi-restraints excluded: chain B residue 934 LEU Chi-restraints excluded: chain B residue 935 PHE Chi-restraints excluded: chain B residue 937 LEU Chi-restraints excluded: chain B residue 944 TYR Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 949 GLU Chi-restraints excluded: chain B residue 951 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 964 ARG Chi-restraints excluded: chain B residue 968 TYR Chi-restraints excluded: chain B residue 975 PHE Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 991 SER Chi-restraints excluded: chain B residue 1003 PRO Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1013 SER Chi-restraints excluded: chain B residue 1014 GLN Chi-restraints excluded: chain B residue 1020 VAL Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1025 VAL Chi-restraints excluded: chain B residue 1036 VAL Chi-restraints excluded: chain B residue 1039 LEU Chi-restraints excluded: chain B residue 1042 MET Chi-restraints excluded: chain B residue 1045 TYR Chi-restraints excluded: chain B residue 1046 THR Chi-restraints excluded: chain B residue 1049 LYS Chi-restraints excluded: chain B residue 1054 SER Chi-restraints excluded: chain B residue 1055 ASP Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1066 ILE Chi-restraints excluded: chain B residue 1068 GLU Chi-restraints excluded: chain B residue 1073 PRO Chi-restraints excluded: chain B residue 1082 ILE Chi-restraints excluded: chain B residue 1087 LEU Chi-restraints excluded: chain B residue 1121 LEU Chi-restraints excluded: chain B residue 1123 THR Chi-restraints excluded: chain B residue 1126 SER Chi-restraints excluded: chain B residue 1129 LYS Chi-restraints excluded: chain B residue 1136 ARG Chi-restraints excluded: chain B residue 1139 ASP Chi-restraints excluded: chain B residue 1147 ARG Chi-restraints excluded: chain B residue 1148 LEU Chi-restraints excluded: chain B residue 1149 LYS Chi-restraints excluded: chain B residue 1155 VAL Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain B residue 1166 ARG Chi-restraints excluded: chain B residue 1169 GLU Chi-restraints excluded: chain B residue 1174 VAL Chi-restraints excluded: chain C residue 397 LEU Chi-restraints excluded: chain C residue 399 LEU Chi-restraints excluded: chain C residue 411 SER Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 430 MET Chi-restraints excluded: chain C residue 441 VAL Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 453 HIS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 469 SER Chi-restraints excluded: chain C residue 471 SER Chi-restraints excluded: chain C residue 473 ILE Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 540 LEU Chi-restraints excluded: chain C residue 545 THR Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 564 LEU Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 574 MET Chi-restraints excluded: chain C residue 581 MET Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 587 SER Chi-restraints excluded: chain C residue 594 LEU Chi-restraints excluded: chain C residue 595 LEU Chi-restraints excluded: chain C residue 601 ARG Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 603 GLU Chi-restraints excluded: chain C residue 605 ASP Chi-restraints excluded: chain C residue 624 VAL Chi-restraints excluded: chain C residue 633 SER Chi-restraints excluded: chain C residue 634 SER Chi-restraints excluded: chain C residue 636 VAL Chi-restraints excluded: chain C residue 641 LEU Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 644 ARG Chi-restraints excluded: chain C residue 649 TRP Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 656 GLN Chi-restraints excluded: chain C residue 657 LEU Chi-restraints excluded: chain C residue 664 ARG Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 675 LEU Chi-restraints excluded: chain C residue 678 GLN Chi-restraints excluded: chain C residue 684 MET Chi-restraints excluded: chain C residue 690 ILE Chi-restraints excluded: chain C residue 710 PHE Chi-restraints excluded: chain C residue 768 CYS Chi-restraints excluded: chain C residue 773 PHE Chi-restraints excluded: chain C residue 774 HIS Chi-restraints excluded: chain C residue 775 PHE Chi-restraints excluded: chain C residue 776 TRP Chi-restraints excluded: chain C residue 779 PRO Chi-restraints excluded: chain C residue 781 THR Chi-restraints excluded: chain C residue 782 ILE Chi-restraints excluded: chain C residue 786 ASN Chi-restraints excluded: chain C residue 788 VAL Chi-restraints excluded: chain C residue 789 SER Chi-restraints excluded: chain C residue 794 LEU Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 798 SER Chi-restraints excluded: chain C residue 803 VAL Chi-restraints excluded: chain C residue 813 LEU Chi-restraints excluded: chain C residue 817 LEU Chi-restraints excluded: chain C residue 823 THR Chi-restraints excluded: chain C residue 829 LEU Chi-restraints excluded: chain C residue 833 LEU Chi-restraints excluded: chain C residue 856 LEU Chi-restraints excluded: chain C residue 867 CYS Chi-restraints excluded: chain C residue 869 LEU Chi-restraints excluded: chain C residue 876 LEU Chi-restraints excluded: chain C residue 879 VAL Chi-restraints excluded: chain C residue 885 PRO Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 895 LEU Chi-restraints excluded: chain C residue 897 ILE Chi-restraints excluded: chain C residue 898 ASP Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 906 LEU Chi-restraints excluded: chain C residue 912 VAL Chi-restraints excluded: chain C residue 919 LYS Chi-restraints excluded: chain C residue 922 ILE Chi-restraints excluded: chain C residue 924 SER Chi-restraints excluded: chain C residue 930 VAL Chi-restraints excluded: chain C residue 933 PHE Chi-restraints excluded: chain C residue 935 PHE Chi-restraints excluded: chain C residue 937 LEU Chi-restraints excluded: chain C residue 944 TYR Chi-restraints excluded: chain C residue 948 THR Chi-restraints excluded: chain C residue 951 LEU Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 953 ARG Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 961 SER Chi-restraints excluded: chain C residue 964 ARG Chi-restraints excluded: chain C residue 968 TYR Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 991 SER Chi-restraints excluded: chain C residue 994 SER Chi-restraints excluded: chain C residue 1003 PRO Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1013 SER Chi-restraints excluded: chain C residue 1014 GLN Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1025 VAL Chi-restraints excluded: chain C residue 1036 VAL Chi-restraints excluded: chain C residue 1039 LEU Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1045 TYR Chi-restraints excluded: chain C residue 1046 THR Chi-restraints excluded: chain C residue 1049 LYS Chi-restraints excluded: chain C residue 1054 SER Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1066 ILE Chi-restraints excluded: chain C residue 1071 SER Chi-restraints excluded: chain C residue 1073 PRO Chi-restraints excluded: chain C residue 1082 ILE Chi-restraints excluded: chain C residue 1087 LEU Chi-restraints excluded: chain C residue 1115 LYS Chi-restraints excluded: chain C residue 1121 LEU Chi-restraints excluded: chain C residue 1123 THR Chi-restraints excluded: chain C residue 1126 SER Chi-restraints excluded: chain C residue 1129 LYS Chi-restraints excluded: chain C residue 1136 ARG Chi-restraints excluded: chain C residue 1138 ARG Chi-restraints excluded: chain C residue 1139 ASP Chi-restraints excluded: chain C residue 1147 ARG Chi-restraints excluded: chain C residue 1148 LEU Chi-restraints excluded: chain C residue 1149 LYS Chi-restraints excluded: chain C residue 1155 VAL Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain C residue 1166 ARG Chi-restraints excluded: chain C residue 1174 VAL Chi-restraints excluded: chain D residue 397 LEU Chi-restraints excluded: chain D residue 399 LEU Chi-restraints excluded: chain D residue 411 SER Chi-restraints excluded: chain D residue 413 LEU Chi-restraints excluded: chain D residue 430 MET Chi-restraints excluded: chain D residue 441 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 453 HIS Chi-restraints excluded: chain D residue 459 ARG Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain D residue 471 SER Chi-restraints excluded: chain D residue 473 ILE Chi-restraints excluded: chain D residue 477 LEU Chi-restraints excluded: chain D residue 533 PHE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 545 THR Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 564 LEU Chi-restraints excluded: chain D residue 568 LEU Chi-restraints excluded: chain D residue 581 MET Chi-restraints excluded: chain D residue 584 ASN Chi-restraints excluded: chain D residue 587 SER Chi-restraints excluded: chain D residue 594 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 601 ARG Chi-restraints excluded: chain D residue 602 LEU Chi-restraints excluded: chain D residue 605 ASP Chi-restraints excluded: chain D residue 624 VAL Chi-restraints excluded: chain D residue 634 SER Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 641 LEU Chi-restraints excluded: chain D residue 643 LEU Chi-restraints excluded: chain D residue 644 ARG Chi-restraints excluded: chain D residue 649 TRP Chi-restraints excluded: chain D residue 653 THR Chi-restraints excluded: chain D residue 656 GLN Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 664 ARG Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 674 SER Chi-restraints excluded: chain D residue 675 LEU Chi-restraints excluded: chain D residue 678 GLN Chi-restraints excluded: chain D residue 684 MET Chi-restraints excluded: chain D residue 690 ILE Chi-restraints excluded: chain D residue 710 PHE Chi-restraints excluded: chain D residue 768 CYS Chi-restraints excluded: chain D residue 773 PHE Chi-restraints excluded: chain D residue 774 HIS Chi-restraints excluded: chain D residue 775 PHE Chi-restraints excluded: chain D residue 776 TRP Chi-restraints excluded: chain D residue 779 PRO Chi-restraints excluded: chain D residue 781 THR Chi-restraints excluded: chain D residue 782 ILE Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 794 LEU Chi-restraints excluded: chain D residue 795 LEU Chi-restraints excluded: chain D residue 796 LEU Chi-restraints excluded: chain D residue 798 SER Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 813 LEU Chi-restraints excluded: chain D residue 816 LEU Chi-restraints excluded: chain D residue 817 LEU Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 829 LEU Chi-restraints excluded: chain D residue 833 LEU Chi-restraints excluded: chain D residue 856 LEU Chi-restraints excluded: chain D residue 866 GLN Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 869 LEU Chi-restraints excluded: chain D residue 876 LEU Chi-restraints excluded: chain D residue 879 VAL Chi-restraints excluded: chain D residue 881 CYS Chi-restraints excluded: chain D residue 885 PRO Chi-restraints excluded: chain D residue 887 LEU Chi-restraints excluded: chain D residue 898 ASP Chi-restraints excluded: chain D residue 906 LEU Chi-restraints excluded: chain D residue 912 VAL Chi-restraints excluded: chain D residue 919 LYS Chi-restraints excluded: chain D residue 922 ILE Chi-restraints excluded: chain D residue 924 SER Chi-restraints excluded: chain D residue 930 VAL Chi-restraints excluded: chain D residue 933 PHE Chi-restraints excluded: chain D residue 934 LEU Chi-restraints excluded: chain D residue 935 PHE Chi-restraints excluded: chain D residue 937 LEU Chi-restraints excluded: chain D residue 944 TYR Chi-restraints excluded: chain D residue 948 THR Chi-restraints excluded: chain D residue 951 LEU Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 955 ARG Chi-restraints excluded: chain D residue 961 SER Chi-restraints excluded: chain D residue 964 ARG Chi-restraints excluded: chain D residue 967 PHE Chi-restraints excluded: chain D residue 969 ARG Chi-restraints excluded: chain D residue 987 LEU Chi-restraints excluded: chain D residue 990 HIS Chi-restraints excluded: chain D residue 991 SER Chi-restraints excluded: chain D residue 1003 PRO Chi-restraints excluded: chain D residue 1012 VAL Chi-restraints excluded: chain D residue 1013 SER Chi-restraints excluded: chain D residue 1014 GLN Chi-restraints excluded: chain D residue 1020 VAL Chi-restraints excluded: chain D residue 1022 LEU Chi-restraints excluded: chain D residue 1025 VAL Chi-restraints excluded: chain D residue 1032 ASN Chi-restraints excluded: chain D residue 1036 VAL Chi-restraints excluded: chain D residue 1039 LEU Chi-restraints excluded: chain D residue 1042 MET Chi-restraints excluded: chain D residue 1045 TYR Chi-restraints excluded: chain D residue 1046 THR Chi-restraints excluded: chain D residue 1049 LYS Chi-restraints excluded: chain D residue 1054 SER Chi-restraints excluded: chain D residue 1055 ASP Chi-restraints excluded: chain D residue 1056 LEU Chi-restraints excluded: chain D residue 1062 ARG Chi-restraints excluded: chain D residue 1066 ILE Chi-restraints excluded: chain D residue 1073 PRO Chi-restraints excluded: chain D residue 1082 ILE Chi-restraints excluded: chain D residue 1087 LEU Chi-restraints excluded: chain D residue 1121 LEU Chi-restraints excluded: chain D residue 1123 THR Chi-restraints excluded: chain D residue 1126 SER Chi-restraints excluded: chain D residue 1129 LYS Chi-restraints excluded: chain D residue 1136 ARG Chi-restraints excluded: chain D residue 1138 ARG Chi-restraints excluded: chain D residue 1139 ASP Chi-restraints excluded: chain D residue 1147 ARG Chi-restraints excluded: chain D residue 1148 LEU Chi-restraints excluded: chain D residue 1149 LYS Chi-restraints excluded: chain D residue 1155 VAL Chi-restraints excluded: chain D residue 1162 LEU Chi-restraints excluded: chain D residue 1166 ARG Chi-restraints excluded: chain D residue 1169 GLU Chi-restraints excluded: chain D residue 1174 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.110906 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.2964 r_free = 0.2964 target = 0.094139 restraints weight = 51045.111| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2926 r_free = 0.2926 target = 0.092298 restraints weight = 71386.806| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.2938 r_free = 0.2938 target = 0.093343 restraints weight = 73563.200| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.2939 r_free = 0.2939 target = 0.093468 restraints weight = 51292.793| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2941 r_free = 0.2941 target = 0.093656 restraints weight = 47293.402| |-----------------------------------------------------------------------------| r_work (final): 0.2951 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8565 moved from start: 0.8958 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.088 0.510 23979 Z= 3.873 Angle : 4.922 47.181 32877 Z= 2.335 Chirality : 0.269 1.662 4015 Planarity : 0.027 0.243 4062 Dihedral : 20.071 144.548 5244 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 87.65 Ramachandran Plot: Outliers : 3.42 % Allowed : 35.46 % Favored : 61.12 % Rotamer: Outliers : 35.98 % Allowed : 22.13 % Favored : 41.88 % Cbeta Deviations : 2.96 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 8.33 % Twisted General : 8.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -8.23 (0.08), residues: 2428 helix: -4.92 (0.05), residues: 1648 sheet: None (None), residues: 0 loop : -6.31 (0.13), residues: 780 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.046 0.004 ARG B1138 TYR 0.094 0.016 TYR B 944 PHE 0.145 0.018 PHE B 710 TRP 0.078 0.017 TRP A 680 HIS 0.051 0.011 HIS B 453 Details of bonding type rmsd covalent geometry : bond 0.08848 (23968) covalent geometry : angle 4.91622 (32860) SS BOND : bond 0.04895 ( 4) SS BOND : angle 4.35463 ( 8) hydrogen bonds : bond 0.21684 ( 1200) hydrogen bonds : angle 13.30393 ( 3552) Misc. bond : bond 0.01579 ( 4) link_NAG-ASN : bond 0.00937 ( 3) link_NAG-ASN : angle 15.53889 ( 9) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 819 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 634 poor density : 185 time to evaluate : 0.866 Fit side-chains REVERT: A 459 ARG cc_start: 0.8868 (OUTLIER) cc_final: 0.7244 (mmt90) REVERT: A 563 LEU cc_start: 0.9445 (OUTLIER) cc_final: 0.9124 (tt) REVERT: A 584 ASN cc_start: 0.8853 (OUTLIER) cc_final: 0.8459 (m-40) REVERT: A 601 ARG cc_start: 0.6950 (OUTLIER) cc_final: 0.6419 (mtp180) REVERT: A 641 LEU cc_start: 0.9525 (OUTLIER) cc_final: 0.9260 (tt) REVERT: A 644 ARG cc_start: 0.9191 (OUTLIER) cc_final: 0.8396 (ptt-90) REVERT: A 675 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9003 (mp) REVERT: A 684 MET cc_start: 0.9301 (OUTLIER) cc_final: 0.8203 (mpp) REVERT: A 773 PHE cc_start: 0.6645 (OUTLIER) cc_final: 0.5605 (m-10) REVERT: A 776 TRP cc_start: 0.6544 (OUTLIER) cc_final: 0.5817 (t-100) REVERT: A 833 LEU cc_start: 0.5742 (OUTLIER) cc_final: 0.5499 (mt) REVERT: A 856 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8377 (mp) REVERT: A 944 TYR cc_start: 0.9563 (OUTLIER) cc_final: 0.9354 (t80) REVERT: A 949 GLU cc_start: 0.9146 (OUTLIER) cc_final: 0.8640 (mp0) REVERT: A 967 PHE cc_start: 0.9228 (OUTLIER) cc_final: 0.8863 (m-10) REVERT: A 1014 GLN cc_start: 0.9231 (OUTLIER) cc_final: 0.8710 (pp30) REVERT: A 1032 ASN cc_start: 0.9449 (OUTLIER) cc_final: 0.8865 (t0) REVERT: A 1055 ASP cc_start: 0.9172 (OUTLIER) cc_final: 0.8677 (t0) REVERT: A 1059 LYS cc_start: 0.9425 (OUTLIER) cc_final: 0.8894 (mtmp) REVERT: A 1115 LYS cc_start: 0.7621 (OUTLIER) cc_final: 0.6722 (pttt) REVERT: A 1136 ARG cc_start: 0.8659 (OUTLIER) cc_final: 0.7946 (ttm-80) REVERT: A 1147 ARG cc_start: 0.9374 (OUTLIER) cc_final: 0.8274 (ttm170) REVERT: A 1169 GLU cc_start: 0.8363 (OUTLIER) cc_final: 0.7110 (tm-30) REVERT: B 459 ARG cc_start: 0.8804 (OUTLIER) cc_final: 0.7047 (mmt90) REVERT: B 563 LEU cc_start: 0.9459 (OUTLIER) cc_final: 0.9121 (tt) REVERT: B 601 ARG cc_start: 0.6853 (OUTLIER) cc_final: 0.6273 (mtp180) REVERT: B 641 LEU cc_start: 0.9527 (OUTLIER) cc_final: 0.9267 (tt) REVERT: B 644 ARG cc_start: 0.9197 (OUTLIER) cc_final: 0.8427 (ptt-90) REVERT: B 675 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.8990 (mp) REVERT: B 684 MET cc_start: 0.9295 (OUTLIER) cc_final: 0.8217 (mpp) REVERT: B 773 PHE cc_start: 0.6576 (OUTLIER) cc_final: 0.5580 (m-10) REVERT: B 776 TRP cc_start: 0.6542 (OUTLIER) cc_final: 0.5821 (t-100) REVERT: B 833 LEU cc_start: 0.5789 (OUTLIER) cc_final: 0.5539 (mt) REVERT: B 856 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8424 (mm) REVERT: B 866 GLN cc_start: 0.8725 (OUTLIER) cc_final: 0.8335 (tt0) REVERT: B 949 GLU cc_start: 0.9061 (OUTLIER) cc_final: 0.7949 (mt-10) REVERT: B 955 ARG cc_start: 0.8621 (OUTLIER) cc_final: 0.7363 (tpm170) REVERT: B 964 ARG cc_start: 0.9424 (OUTLIER) cc_final: 0.8883 (ttm170) REVERT: B 967 PHE cc_start: 0.9224 (OUTLIER) cc_final: 0.8842 (m-10) REVERT: B 1014 GLN cc_start: 0.9229 (OUTLIER) cc_final: 0.8561 (pp30) REVERT: B 1055 ASP cc_start: 0.9135 (OUTLIER) cc_final: 0.8605 (t0) REVERT: B 1115 LYS cc_start: 0.7715 (OUTLIER) cc_final: 0.7206 (ptpt) REVERT: B 1136 ARG cc_start: 0.8722 (OUTLIER) cc_final: 0.7669 (ttm-80) REVERT: B 1147 ARG cc_start: 0.9358 (OUTLIER) cc_final: 0.8224 (ttm170) REVERT: C 459 ARG cc_start: 0.8868 (OUTLIER) cc_final: 0.7239 (mmt90) REVERT: C 563 LEU cc_start: 0.9436 (OUTLIER) cc_final: 0.9091 (tt) REVERT: C 584 ASN cc_start: 0.8761 (OUTLIER) cc_final: 0.8184 (m110) REVERT: C 601 ARG cc_start: 0.6919 (OUTLIER) cc_final: 0.6351 (mtp180) REVERT: C 641 LEU cc_start: 0.9533 (OUTLIER) cc_final: 0.9256 (tt) REVERT: C 644 ARG cc_start: 0.9216 (OUTLIER) cc_final: 0.8434 (ptt-90) REVERT: C 675 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.8960 (mp) REVERT: C 684 MET cc_start: 0.9265 (OUTLIER) cc_final: 0.8212 (mpp) REVERT: C 773 PHE cc_start: 0.6629 (OUTLIER) cc_final: 0.5620 (m-10) REVERT: C 776 TRP cc_start: 0.6542 (OUTLIER) cc_final: 0.5839 (t-100) REVERT: C 833 LEU cc_start: 0.5704 (OUTLIER) cc_final: 0.5429 (mt) REVERT: C 856 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8443 (mm) REVERT: C 955 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.7341 (tpm170) REVERT: C 964 ARG cc_start: 0.9405 (OUTLIER) cc_final: 0.8933 (ttm170) REVERT: C 967 PHE cc_start: 0.9205 (OUTLIER) cc_final: 0.8857 (m-10) REVERT: C 1014 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8615 (pp30) REVERT: C 1032 ASN cc_start: 0.9437 (OUTLIER) cc_final: 0.9113 (t0) REVERT: C 1055 ASP cc_start: 0.9184 (OUTLIER) cc_final: 0.8664 (t0) REVERT: C 1115 LYS cc_start: 0.7623 (OUTLIER) cc_final: 0.6672 (pttt) REVERT: C 1136 ARG cc_start: 0.8617 (OUTLIER) cc_final: 0.7897 (ttm-80) REVERT: C 1147 ARG cc_start: 0.9374 (OUTLIER) cc_final: 0.8258 (ttm170) REVERT: D 459 ARG cc_start: 0.8860 (OUTLIER) cc_final: 0.7235 (mmt90) REVERT: D 563 LEU cc_start: 0.9439 (OUTLIER) cc_final: 0.9091 (tt) REVERT: D 584 ASN cc_start: 0.8765 (OUTLIER) cc_final: 0.8184 (m110) REVERT: D 601 ARG cc_start: 0.6921 (OUTLIER) cc_final: 0.6384 (mtp180) REVERT: D 641 LEU cc_start: 0.9539 (OUTLIER) cc_final: 0.9251 (tt) REVERT: D 644 ARG cc_start: 0.9186 (OUTLIER) cc_final: 0.8418 (ptt-90) REVERT: D 675 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8973 (mp) REVERT: D 684 MET cc_start: 0.9267 (OUTLIER) cc_final: 0.8173 (mpp) REVERT: D 773 PHE cc_start: 0.6613 (OUTLIER) cc_final: 0.5622 (m-10) REVERT: D 776 TRP cc_start: 0.6523 (OUTLIER) cc_final: 0.5836 (t-100) REVERT: D 784 MET cc_start: 0.9213 (ttt) cc_final: 0.8762 (tmm) REVERT: D 833 LEU cc_start: 0.5670 (OUTLIER) cc_final: 0.5383 (mt) REVERT: D 856 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8430 (mm) REVERT: D 955 ARG cc_start: 0.8664 (OUTLIER) cc_final: 0.7269 (tpm170) REVERT: D 964 ARG cc_start: 0.9409 (OUTLIER) cc_final: 0.8950 (ttm170) REVERT: D 967 PHE cc_start: 0.9208 (OUTLIER) cc_final: 0.8993 (m-10) REVERT: D 987 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8858 (mt) REVERT: D 1014 GLN cc_start: 0.9087 (OUTLIER) cc_final: 0.8652 (pp30) REVERT: D 1032 ASN cc_start: 0.9385 (OUTLIER) cc_final: 0.8928 (t0) REVERT: D 1055 ASP cc_start: 0.9172 (OUTLIER) cc_final: 0.8638 (t0) REVERT: D 1062 ARG cc_start: 0.9453 (OUTLIER) cc_final: 0.8622 (ttt90) REVERT: D 1115 LYS cc_start: 0.7719 (OUTLIER) cc_final: 0.7198 (ptpt) REVERT: D 1136 ARG cc_start: 0.8604 (OUTLIER) cc_final: 0.7932 (ttm-80) REVERT: D 1138 ARG cc_start: 0.8792 (OUTLIER) cc_final: 0.8469 (mmp80) REVERT: D 1147 ARG cc_start: 0.9387 (OUTLIER) cc_final: 0.8292 (ttm170) REVERT: D 1169 GLU cc_start: 0.8176 (OUTLIER) cc_final: 0.6795 (tm-30) outliers start: 634 outliers final: 477 residues processed: 752 average time/residue: 0.1825 time to fit residues: 210.3523 Evaluate side-chains 745 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 567 poor density : 178 time to evaluate : 0.852 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 408 ILE Chi-restraints excluded: chain A residue 411 SER Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain A residue 441 VAL Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 453 HIS Chi-restraints excluded: chain A residue 459 ARG Chi-restraints excluded: chain A residue 469 SER Chi-restraints excluded: chain A residue 471 SER Chi-restraints excluded: chain A residue 473 ILE Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 545 THR Chi-restraints excluded: chain A residue 563 LEU Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 568 LEU Chi-restraints excluded: chain A residue 581 MET Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 587 SER Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 601 ARG Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 605 ASP Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 636 VAL Chi-restraints excluded: chain A residue 641 LEU Chi-restraints excluded: chain A residue 643 LEU Chi-restraints excluded: chain A residue 644 ARG Chi-restraints excluded: chain A residue 649 TRP Chi-restraints excluded: chain A residue 653 THR Chi-restraints excluded: chain A residue 656 GLN Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 664 ARG Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 675 LEU Chi-restraints excluded: chain A residue 678 GLN Chi-restraints excluded: chain A residue 684 MET Chi-restraints excluded: chain A residue 686 SER Chi-restraints excluded: chain A residue 690 ILE Chi-restraints excluded: chain A residue 710 PHE Chi-restraints excluded: chain A residue 768 CYS Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 774 HIS Chi-restraints excluded: chain A residue 775 PHE Chi-restraints excluded: chain A residue 776 TRP Chi-restraints excluded: chain A residue 779 PRO Chi-restraints excluded: chain A residue 781 THR Chi-restraints excluded: chain A residue 782 ILE Chi-restraints excluded: chain A residue 786 ASN Chi-restraints excluded: chain A residue 788 VAL Chi-restraints excluded: chain A residue 789 SER Chi-restraints excluded: chain A residue 794 LEU Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 796 LEU Chi-restraints excluded: chain A residue 798 SER Chi-restraints excluded: chain A residue 803 VAL Chi-restraints excluded: chain A residue 817 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 854 GLN Chi-restraints excluded: chain A residue 856 LEU Chi-restraints excluded: chain A residue 866 GLN Chi-restraints excluded: chain A residue 867 CYS Chi-restraints excluded: chain A residue 869 LEU Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 879 VAL Chi-restraints excluded: chain A residue 881 CYS Chi-restraints excluded: chain A residue 884 THR Chi-restraints excluded: chain A residue 885 PRO Chi-restraints excluded: chain A residue 887 LEU Chi-restraints excluded: chain A residue 890 LEU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 897 ILE Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 906 LEU Chi-restraints excluded: chain A residue 912 VAL Chi-restraints excluded: chain A residue 919 LYS Chi-restraints excluded: chain A residue 922 ILE Chi-restraints excluded: chain A residue 924 SER Chi-restraints excluded: chain A residue 930 VAL Chi-restraints excluded: chain A residue 933 PHE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 935 PHE Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 944 TYR Chi-restraints excluded: chain A residue 948 THR Chi-restraints excluded: chain A residue 949 GLU Chi-restraints excluded: chain A residue 951 LEU Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 953 ARG Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 957 SER Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 962 ILE Chi-restraints excluded: chain A residue 964 ARG Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain A residue 968 TYR Chi-restraints excluded: chain A residue 991 SER Chi-restraints excluded: chain A residue 1003 PRO Chi-restraints excluded: chain A residue 1012 VAL Chi-restraints excluded: chain A residue 1013 SER Chi-restraints excluded: chain A residue 1014 GLN Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1025 VAL Chi-restraints excluded: chain A residue 1032 ASN Chi-restraints excluded: chain A residue 1036 VAL Chi-restraints excluded: chain A residue 1039 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1045 TYR Chi-restraints excluded: chain A residue 1046 THR Chi-restraints excluded: chain A residue 1054 SER Chi-restraints excluded: chain A residue 1055 ASP Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1059 LYS Chi-restraints excluded: chain A residue 1066 ILE Chi-restraints excluded: chain A residue 1068 GLU Chi-restraints excluded: chain A residue 1071 SER Chi-restraints excluded: chain A residue 1073 PRO Chi-restraints excluded: chain A residue 1082 ILE Chi-restraints excluded: chain A residue 1087 LEU Chi-restraints excluded: chain A residue 1115 LYS Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1123 THR Chi-restraints excluded: chain A residue 1126 SER Chi-restraints excluded: chain A residue 1129 LYS Chi-restraints excluded: chain A residue 1136 ARG Chi-restraints excluded: chain A residue 1139 ASP Chi-restraints excluded: chain A residue 1147 ARG Chi-restraints excluded: chain A residue 1148 LEU Chi-restraints excluded: chain A residue 1149 LYS Chi-restraints excluded: chain A residue 1155 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1166 ARG Chi-restraints excluded: chain A residue 1169 GLU Chi-restraints excluded: chain A residue 1174 VAL Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 399 LEU Chi-restraints excluded: chain B residue 405 ARG Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 430 MET Chi-restraints excluded: chain B residue 441 VAL Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 453 HIS Chi-restraints excluded: chain B residue 459 ARG Chi-restraints excluded: chain B residue 469 SER Chi-restraints excluded: chain B residue 471 SER Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 477 LEU Chi-restraints excluded: chain B residue 533 PHE Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 545 THR Chi-restraints excluded: chain B residue 546 SER Chi-restraints excluded: chain B residue 563 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 581 MET Chi-restraints excluded: chain B residue 584 ASN Chi-restraints excluded: chain B residue 587 SER Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 601 ARG Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 GLU Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 624 VAL Chi-restraints excluded: chain B residue 634 SER Chi-restraints excluded: chain B residue 636 VAL Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 643 LEU Chi-restraints excluded: chain B residue 644 ARG Chi-restraints excluded: chain B residue 649 TRP Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 656 GLN Chi-restraints excluded: chain B residue 657 LEU Chi-restraints excluded: chain B residue 664 ARG Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 674 SER Chi-restraints excluded: chain B residue 675 LEU Chi-restraints excluded: chain B residue 678 GLN Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 690 ILE Chi-restraints excluded: chain B residue 710 PHE Chi-restraints excluded: chain B residue 768 CYS Chi-restraints excluded: chain B residue 773 PHE Chi-restraints excluded: chain B residue 774 HIS Chi-restraints excluded: chain B residue 775 PHE Chi-restraints excluded: chain B residue 776 TRP Chi-restraints excluded: chain B residue 779 PRO Chi-restraints excluded: chain B residue 781 THR Chi-restraints excluded: chain B residue 782 ILE Chi-restraints excluded: chain B residue 786 ASN Chi-restraints excluded: chain B residue 788 VAL Chi-restraints excluded: chain B residue 789 SER Chi-restraints excluded: chain B residue 794 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 796 LEU Chi-restraints excluded: chain B residue 798 SER Chi-restraints excluded: chain B residue 803 VAL Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 817 LEU Chi-restraints excluded: chain B residue 823 THR Chi-restraints excluded: chain B residue 829 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 866 GLN Chi-restraints excluded: chain B residue 867 CYS Chi-restraints excluded: chain B residue 869 LEU Chi-restraints excluded: chain B residue 874 CYS Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 879 VAL Chi-restraints excluded: chain B residue 881 CYS Chi-restraints excluded: chain B residue 887 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 897 ILE Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 906 LEU Chi-restraints excluded: chain B residue 912 VAL Chi-restraints excluded: chain B residue 919 LYS Chi-restraints excluded: chain B residue 922 ILE Chi-restraints excluded: chain B residue 928 LYS Chi-restraints excluded: chain B residue 930 VAL Chi-restraints excluded: chain B residue 933 PHE Chi-restraints excluded: chain B residue 934 LEU Chi-restraints excluded: chain B residue 935 PHE Chi-restraints excluded: chain B residue 937 LEU Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 949 GLU Chi-restraints excluded: chain B residue 951 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 964 ARG Chi-restraints excluded: chain B residue 965 ARG Chi-restraints excluded: chain B residue 967 PHE Chi-restraints excluded: chain B residue 968 TYR Chi-restraints excluded: chain B residue 975 PHE Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 991 SER Chi-restraints excluded: chain B residue 1003 PRO Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1013 SER Chi-restraints excluded: chain B residue 1014 GLN Chi-restraints excluded: chain B residue 1020 VAL Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1025 VAL Chi-restraints excluded: chain B residue 1036 VAL Chi-restraints excluded: chain B residue 1039 LEU Chi-restraints excluded: chain B residue 1042 MET Chi-restraints excluded: chain B residue 1045 TYR Chi-restraints excluded: chain B residue 1046 THR Chi-restraints excluded: chain B residue 1054 SER Chi-restraints excluded: chain B residue 1055 ASP Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1066 ILE Chi-restraints excluded: chain B residue 1068 GLU Chi-restraints excluded: chain B residue 1073 PRO Chi-restraints excluded: chain B residue 1082 ILE Chi-restraints excluded: chain B residue 1087 LEU Chi-restraints excluded: chain B residue 1115 LYS Chi-restraints excluded: chain B residue 1121 LEU Chi-restraints excluded: chain B residue 1123 THR Chi-restraints excluded: chain B residue 1126 SER Chi-restraints excluded: chain B residue 1129 LYS Chi-restraints excluded: chain B residue 1136 ARG Chi-restraints excluded: chain B residue 1139 ASP Chi-restraints excluded: chain B residue 1147 ARG Chi-restraints excluded: chain B residue 1148 LEU Chi-restraints excluded: chain B residue 1149 LYS Chi-restraints excluded: chain B residue 1155 VAL Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain B residue 1166 ARG Chi-restraints excluded: chain B residue 1169 GLU Chi-restraints excluded: chain B residue 1174 VAL Chi-restraints excluded: chain C residue 397 LEU Chi-restraints excluded: chain C residue 399 LEU Chi-restraints excluded: chain C residue 405 ARG Chi-restraints excluded: chain C residue 408 ILE Chi-restraints excluded: chain C residue 411 SER Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 430 MET Chi-restraints excluded: chain C residue 441 VAL Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 453 HIS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 469 SER Chi-restraints excluded: chain C residue 471 SER Chi-restraints excluded: chain C residue 473 ILE Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 540 LEU Chi-restraints excluded: chain C residue 545 THR Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 564 LEU Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 581 MET Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 587 SER Chi-restraints excluded: chain C residue 594 LEU Chi-restraints excluded: chain C residue 595 LEU Chi-restraints excluded: chain C residue 601 ARG Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 603 GLU Chi-restraints excluded: chain C residue 605 ASP Chi-restraints excluded: chain C residue 624 VAL Chi-restraints excluded: chain C residue 633 SER Chi-restraints excluded: chain C residue 634 SER Chi-restraints excluded: chain C residue 636 VAL Chi-restraints excluded: chain C residue 641 LEU Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 644 ARG Chi-restraints excluded: chain C residue 649 TRP Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 656 GLN Chi-restraints excluded: chain C residue 657 LEU Chi-restraints excluded: chain C residue 664 ARG Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 675 LEU Chi-restraints excluded: chain C residue 678 GLN Chi-restraints excluded: chain C residue 684 MET Chi-restraints excluded: chain C residue 690 ILE Chi-restraints excluded: chain C residue 710 PHE Chi-restraints excluded: chain C residue 768 CYS Chi-restraints excluded: chain C residue 773 PHE Chi-restraints excluded: chain C residue 774 HIS Chi-restraints excluded: chain C residue 775 PHE Chi-restraints excluded: chain C residue 776 TRP Chi-restraints excluded: chain C residue 779 PRO Chi-restraints excluded: chain C residue 781 THR Chi-restraints excluded: chain C residue 782 ILE Chi-restraints excluded: chain C residue 786 ASN Chi-restraints excluded: chain C residue 788 VAL Chi-restraints excluded: chain C residue 789 SER Chi-restraints excluded: chain C residue 794 LEU Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 798 SER Chi-restraints excluded: chain C residue 803 VAL Chi-restraints excluded: chain C residue 816 LEU Chi-restraints excluded: chain C residue 817 LEU Chi-restraints excluded: chain C residue 823 THR Chi-restraints excluded: chain C residue 829 LEU Chi-restraints excluded: chain C residue 833 LEU Chi-restraints excluded: chain C residue 856 LEU Chi-restraints excluded: chain C residue 866 GLN Chi-restraints excluded: chain C residue 867 CYS Chi-restraints excluded: chain C residue 869 LEU Chi-restraints excluded: chain C residue 876 LEU Chi-restraints excluded: chain C residue 879 VAL Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 895 LEU Chi-restraints excluded: chain C residue 898 ASP Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 906 LEU Chi-restraints excluded: chain C residue 912 VAL Chi-restraints excluded: chain C residue 919 LYS Chi-restraints excluded: chain C residue 922 ILE Chi-restraints excluded: chain C residue 924 SER Chi-restraints excluded: chain C residue 928 LYS Chi-restraints excluded: chain C residue 930 VAL Chi-restraints excluded: chain C residue 933 PHE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 935 PHE Chi-restraints excluded: chain C residue 937 LEU Chi-restraints excluded: chain C residue 948 THR Chi-restraints excluded: chain C residue 951 LEU Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 953 ARG Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 961 SER Chi-restraints excluded: chain C residue 964 ARG Chi-restraints excluded: chain C residue 965 ARG Chi-restraints excluded: chain C residue 967 PHE Chi-restraints excluded: chain C residue 968 TYR Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 991 SER Chi-restraints excluded: chain C residue 992 ASN Chi-restraints excluded: chain C residue 994 SER Chi-restraints excluded: chain C residue 1003 PRO Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1013 SER Chi-restraints excluded: chain C residue 1014 GLN Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1025 VAL Chi-restraints excluded: chain C residue 1032 ASN Chi-restraints excluded: chain C residue 1036 VAL Chi-restraints excluded: chain C residue 1039 LEU Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1045 TYR Chi-restraints excluded: chain C residue 1046 THR Chi-restraints excluded: chain C residue 1054 SER Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1066 ILE Chi-restraints excluded: chain C residue 1071 SER Chi-restraints excluded: chain C residue 1073 PRO Chi-restraints excluded: chain C residue 1082 ILE Chi-restraints excluded: chain C residue 1087 LEU Chi-restraints excluded: chain C residue 1115 LYS Chi-restraints excluded: chain C residue 1121 LEU Chi-restraints excluded: chain C residue 1123 THR Chi-restraints excluded: chain C residue 1126 SER Chi-restraints excluded: chain C residue 1129 LYS Chi-restraints excluded: chain C residue 1136 ARG Chi-restraints excluded: chain C residue 1138 ARG Chi-restraints excluded: chain C residue 1139 ASP Chi-restraints excluded: chain C residue 1147 ARG Chi-restraints excluded: chain C residue 1148 LEU Chi-restraints excluded: chain C residue 1149 LYS Chi-restraints excluded: chain C residue 1155 VAL Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain C residue 1166 ARG Chi-restraints excluded: chain C residue 1174 VAL Chi-restraints excluded: chain D residue 397 LEU Chi-restraints excluded: chain D residue 399 LEU Chi-restraints excluded: chain D residue 405 ARG Chi-restraints excluded: chain D residue 408 ILE Chi-restraints excluded: chain D residue 411 SER Chi-restraints excluded: chain D residue 413 LEU Chi-restraints excluded: chain D residue 430 MET Chi-restraints excluded: chain D residue 441 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 453 HIS Chi-restraints excluded: chain D residue 459 ARG Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain D residue 471 SER Chi-restraints excluded: chain D residue 473 ILE Chi-restraints excluded: chain D residue 477 LEU Chi-restraints excluded: chain D residue 533 PHE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 545 THR Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 564 LEU Chi-restraints excluded: chain D residue 568 LEU Chi-restraints excluded: chain D residue 581 MET Chi-restraints excluded: chain D residue 584 ASN Chi-restraints excluded: chain D residue 587 SER Chi-restraints excluded: chain D residue 594 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 601 ARG Chi-restraints excluded: chain D residue 602 LEU Chi-restraints excluded: chain D residue 603 GLU Chi-restraints excluded: chain D residue 605 ASP Chi-restraints excluded: chain D residue 624 VAL Chi-restraints excluded: chain D residue 634 SER Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 641 LEU Chi-restraints excluded: chain D residue 643 LEU Chi-restraints excluded: chain D residue 644 ARG Chi-restraints excluded: chain D residue 649 TRP Chi-restraints excluded: chain D residue 653 THR Chi-restraints excluded: chain D residue 656 GLN Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 664 ARG Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 674 SER Chi-restraints excluded: chain D residue 675 LEU Chi-restraints excluded: chain D residue 678 GLN Chi-restraints excluded: chain D residue 684 MET Chi-restraints excluded: chain D residue 690 ILE Chi-restraints excluded: chain D residue 710 PHE Chi-restraints excluded: chain D residue 768 CYS Chi-restraints excluded: chain D residue 773 PHE Chi-restraints excluded: chain D residue 774 HIS Chi-restraints excluded: chain D residue 775 PHE Chi-restraints excluded: chain D residue 776 TRP Chi-restraints excluded: chain D residue 779 PRO Chi-restraints excluded: chain D residue 781 THR Chi-restraints excluded: chain D residue 782 ILE Chi-restraints excluded: chain D residue 788 VAL Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 794 LEU Chi-restraints excluded: chain D residue 795 LEU Chi-restraints excluded: chain D residue 796 LEU Chi-restraints excluded: chain D residue 798 SER Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 LEU Chi-restraints excluded: chain D residue 817 LEU Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 829 LEU Chi-restraints excluded: chain D residue 833 LEU Chi-restraints excluded: chain D residue 856 LEU Chi-restraints excluded: chain D residue 866 GLN Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 869 LEU Chi-restraints excluded: chain D residue 874 CYS Chi-restraints excluded: chain D residue 876 LEU Chi-restraints excluded: chain D residue 879 VAL Chi-restraints excluded: chain D residue 881 CYS Chi-restraints excluded: chain D residue 885 PRO Chi-restraints excluded: chain D residue 887 LEU Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 897 ILE Chi-restraints excluded: chain D residue 898 ASP Chi-restraints excluded: chain D residue 906 LEU Chi-restraints excluded: chain D residue 912 VAL Chi-restraints excluded: chain D residue 919 LYS Chi-restraints excluded: chain D residue 922 ILE Chi-restraints excluded: chain D residue 924 SER Chi-restraints excluded: chain D residue 930 VAL Chi-restraints excluded: chain D residue 933 PHE Chi-restraints excluded: chain D residue 934 LEU Chi-restraints excluded: chain D residue 935 PHE Chi-restraints excluded: chain D residue 937 LEU Chi-restraints excluded: chain D residue 948 THR Chi-restraints excluded: chain D residue 951 LEU Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 955 ARG Chi-restraints excluded: chain D residue 961 SER Chi-restraints excluded: chain D residue 964 ARG Chi-restraints excluded: chain D residue 965 ARG Chi-restraints excluded: chain D residue 967 PHE Chi-restraints excluded: chain D residue 969 ARG Chi-restraints excluded: chain D residue 987 LEU Chi-restraints excluded: chain D residue 990 HIS Chi-restraints excluded: chain D residue 991 SER Chi-restraints excluded: chain D residue 1003 PRO Chi-restraints excluded: chain D residue 1012 VAL Chi-restraints excluded: chain D residue 1013 SER Chi-restraints excluded: chain D residue 1014 GLN Chi-restraints excluded: chain D residue 1020 VAL Chi-restraints excluded: chain D residue 1022 LEU Chi-restraints excluded: chain D residue 1025 VAL Chi-restraints excluded: chain D residue 1032 ASN Chi-restraints excluded: chain D residue 1036 VAL Chi-restraints excluded: chain D residue 1039 LEU Chi-restraints excluded: chain D residue 1042 MET Chi-restraints excluded: chain D residue 1045 TYR Chi-restraints excluded: chain D residue 1046 THR Chi-restraints excluded: chain D residue 1054 SER Chi-restraints excluded: chain D residue 1055 ASP Chi-restraints excluded: chain D residue 1056 LEU Chi-restraints excluded: chain D residue 1062 ARG Chi-restraints excluded: chain D residue 1066 ILE Chi-restraints excluded: chain D residue 1071 SER Chi-restraints excluded: chain D residue 1073 PRO Chi-restraints excluded: chain D residue 1082 ILE Chi-restraints excluded: chain D residue 1087 LEU Chi-restraints excluded: chain D residue 1115 LYS Chi-restraints excluded: chain D residue 1121 LEU Chi-restraints excluded: chain D residue 1123 THR Chi-restraints excluded: chain D residue 1126 SER Chi-restraints excluded: chain D residue 1129 LYS Chi-restraints excluded: chain D residue 1136 ARG Chi-restraints excluded: chain D residue 1138 ARG Chi-restraints excluded: chain D residue 1139 ASP Chi-restraints excluded: chain D residue 1147 ARG Chi-restraints excluded: chain D residue 1148 LEU Chi-restraints excluded: chain D residue 1149 LYS Chi-restraints excluded: chain D residue 1155 VAL Chi-restraints excluded: chain D residue 1162 LEU Chi-restraints excluded: chain D residue 1166 ARG Chi-restraints excluded: chain D residue 1169 GLU Chi-restraints excluded: chain D residue 1174 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3215 r_free = 0.3215 target = 0.111110 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2967 r_free = 0.2967 target = 0.094326 restraints weight = 51021.359| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2933 r_free = 0.2933 target = 0.092635 restraints weight = 67236.404| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.2941 r_free = 0.2941 target = 0.093428 restraints weight = 75716.011| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.093728 restraints weight = 50830.873| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2947 r_free = 0.2947 target = 0.093893 restraints weight = 46015.845| |-----------------------------------------------------------------------------| r_work (final): 0.2956 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8565 moved from start: 0.8996 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.088 0.513 23979 Z= 3.869 Angle : 4.920 46.303 32877 Z= 2.332 Chirality : 0.268 1.670 4015 Planarity : 0.028 0.234 4062 Dihedral : 20.115 145.801 5244 Min Nonbonded Distance : 1.894 Molprobity Statistics. All-atom Clashscore : 87.40 Ramachandran Plot: Outliers : 3.46 % Allowed : 35.46 % Favored : 61.08 % Rotamer: Outliers : 36.21 % Allowed : 22.42 % Favored : 41.37 % Cbeta Deviations : 3.06 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.38 % Twisted General : 8.14 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -8.24 (0.08), residues: 2428 helix: -4.93 (0.05), residues: 1648 sheet: None (None), residues: 0 loop : -6.28 (0.13), residues: 780 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.046 0.004 ARG C1138 TYR 0.094 0.016 TYR D 968 PHE 0.145 0.018 PHE C 710 TRP 0.079 0.017 TRP A 680 HIS 0.051 0.011 HIS B 453 Details of bonding type rmsd covalent geometry : bond 0.08838 (23968) covalent geometry : angle 4.91432 (32860) SS BOND : bond 0.04350 ( 4) SS BOND : angle 4.51249 ( 8) hydrogen bonds : bond 0.21697 ( 1200) hydrogen bonds : angle 13.29424 ( 3552) Misc. bond : bond 0.01556 ( 4) link_NAG-ASN : bond 0.00511 ( 3) link_NAG-ASN : angle 14.69240 ( 9) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 817 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 638 poor density : 179 time to evaluate : 0.825 Fit side-chains REVERT: A 405 ARG cc_start: 0.8893 (OUTLIER) cc_final: 0.8566 (tpp-160) REVERT: A 459 ARG cc_start: 0.8859 (OUTLIER) cc_final: 0.7222 (mmt90) REVERT: A 563 LEU cc_start: 0.9460 (OUTLIER) cc_final: 0.9106 (tt) REVERT: A 584 ASN cc_start: 0.8859 (OUTLIER) cc_final: 0.8456 (m-40) REVERT: A 601 ARG cc_start: 0.6917 (OUTLIER) cc_final: 0.6355 (mtp180) REVERT: A 644 ARG cc_start: 0.9162 (OUTLIER) cc_final: 0.8356 (ptt-90) REVERT: A 675 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.9019 (mp) REVERT: A 684 MET cc_start: 0.9295 (OUTLIER) cc_final: 0.8182 (mpp) REVERT: A 773 PHE cc_start: 0.6623 (OUTLIER) cc_final: 0.5582 (m-10) REVERT: A 776 TRP cc_start: 0.6538 (OUTLIER) cc_final: 0.5803 (t-100) REVERT: A 833 LEU cc_start: 0.5676 (OUTLIER) cc_final: 0.5438 (mt) REVERT: A 856 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8379 (mp) REVERT: A 944 TYR cc_start: 0.9563 (OUTLIER) cc_final: 0.9353 (t80) REVERT: A 949 GLU cc_start: 0.9148 (OUTLIER) cc_final: 0.8647 (mp0) REVERT: A 967 PHE cc_start: 0.9252 (OUTLIER) cc_final: 0.8934 (m-10) REVERT: A 1014 GLN cc_start: 0.9229 (OUTLIER) cc_final: 0.8708 (pp30) REVERT: A 1032 ASN cc_start: 0.9487 (OUTLIER) cc_final: 0.8956 (t0) REVERT: A 1055 ASP cc_start: 0.9140 (OUTLIER) cc_final: 0.8616 (t0) REVERT: A 1059 LYS cc_start: 0.9444 (OUTLIER) cc_final: 0.8902 (mtmp) REVERT: A 1115 LYS cc_start: 0.7623 (OUTLIER) cc_final: 0.6734 (pttt) REVERT: A 1136 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.7934 (ttm-80) REVERT: A 1147 ARG cc_start: 0.9372 (OUTLIER) cc_final: 0.8274 (ttm170) REVERT: A 1169 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.7121 (tm-30) REVERT: B 459 ARG cc_start: 0.8857 (OUTLIER) cc_final: 0.7104 (mmt90) REVERT: B 563 LEU cc_start: 0.9465 (OUTLIER) cc_final: 0.9122 (tt) REVERT: B 601 ARG cc_start: 0.6870 (OUTLIER) cc_final: 0.6280 (mtp180) REVERT: B 644 ARG cc_start: 0.9171 (OUTLIER) cc_final: 0.8375 (ptt-90) REVERT: B 675 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.8998 (mp) REVERT: B 684 MET cc_start: 0.9288 (OUTLIER) cc_final: 0.8188 (mpp) REVERT: B 773 PHE cc_start: 0.6564 (OUTLIER) cc_final: 0.5561 (m-10) REVERT: B 776 TRP cc_start: 0.6542 (OUTLIER) cc_final: 0.5825 (t-100) REVERT: B 833 LEU cc_start: 0.5779 (OUTLIER) cc_final: 0.5534 (mt) REVERT: B 856 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8427 (mm) REVERT: B 866 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.8287 (tt0) REVERT: B 949 GLU cc_start: 0.9045 (OUTLIER) cc_final: 0.7933 (mt-10) REVERT: B 955 ARG cc_start: 0.8622 (OUTLIER) cc_final: 0.7355 (tpm170) REVERT: B 964 ARG cc_start: 0.9443 (OUTLIER) cc_final: 0.8883 (ttm170) REVERT: B 967 PHE cc_start: 0.9240 (OUTLIER) cc_final: 0.8858 (m-10) REVERT: B 1014 GLN cc_start: 0.9230 (OUTLIER) cc_final: 0.8578 (pp30) REVERT: B 1055 ASP cc_start: 0.9139 (OUTLIER) cc_final: 0.8592 (t0) REVERT: B 1115 LYS cc_start: 0.7712 (OUTLIER) cc_final: 0.7201 (ptpt) REVERT: B 1136 ARG cc_start: 0.8722 (OUTLIER) cc_final: 0.7575 (ttm-80) REVERT: B 1147 ARG cc_start: 0.9364 (OUTLIER) cc_final: 0.8230 (ttm170) REVERT: C 459 ARG cc_start: 0.8854 (OUTLIER) cc_final: 0.7258 (mmt90) REVERT: C 563 LEU cc_start: 0.9447 (OUTLIER) cc_final: 0.9078 (tt) REVERT: C 584 ASN cc_start: 0.8762 (OUTLIER) cc_final: 0.8193 (m110) REVERT: C 601 ARG cc_start: 0.6909 (OUTLIER) cc_final: 0.6335 (mtp180) REVERT: C 644 ARG cc_start: 0.9184 (OUTLIER) cc_final: 0.8380 (ptt-90) REVERT: C 675 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.8967 (mp) REVERT: C 684 MET cc_start: 0.9261 (OUTLIER) cc_final: 0.8188 (mpp) REVERT: C 773 PHE cc_start: 0.6606 (OUTLIER) cc_final: 0.5595 (m-10) REVERT: C 776 TRP cc_start: 0.6681 (OUTLIER) cc_final: 0.5898 (t-100) REVERT: C 833 LEU cc_start: 0.5697 (OUTLIER) cc_final: 0.5426 (mt) REVERT: C 856 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8451 (mm) REVERT: C 955 ARG cc_start: 0.8795 (OUTLIER) cc_final: 0.7349 (tpm170) REVERT: C 964 ARG cc_start: 0.9398 (OUTLIER) cc_final: 0.8921 (ttm170) REVERT: C 967 PHE cc_start: 0.9206 (OUTLIER) cc_final: 0.8856 (m-10) REVERT: C 1014 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8626 (pp30) REVERT: C 1032 ASN cc_start: 0.9404 (OUTLIER) cc_final: 0.9069 (t0) REVERT: C 1055 ASP cc_start: 0.9156 (OUTLIER) cc_final: 0.8628 (t0) REVERT: C 1115 LYS cc_start: 0.7625 (OUTLIER) cc_final: 0.6695 (pttt) REVERT: C 1136 ARG cc_start: 0.8616 (OUTLIER) cc_final: 0.7914 (ttm-80) REVERT: C 1147 ARG cc_start: 0.9374 (OUTLIER) cc_final: 0.8296 (ttm170) REVERT: D 459 ARG cc_start: 0.8854 (OUTLIER) cc_final: 0.7219 (mmt90) REVERT: D 563 LEU cc_start: 0.9455 (OUTLIER) cc_final: 0.9083 (tt) REVERT: D 584 ASN cc_start: 0.8769 (OUTLIER) cc_final: 0.8183 (m110) REVERT: D 601 ARG cc_start: 0.6914 (OUTLIER) cc_final: 0.6343 (mtp180) REVERT: D 644 ARG cc_start: 0.9205 (OUTLIER) cc_final: 0.8438 (ptt-90) REVERT: D 675 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8965 (mp) REVERT: D 684 MET cc_start: 0.9261 (OUTLIER) cc_final: 0.8152 (mpp) REVERT: D 773 PHE cc_start: 0.6593 (OUTLIER) cc_final: 0.5609 (m-10) REVERT: D 776 TRP cc_start: 0.6666 (OUTLIER) cc_final: 0.5891 (t-100) REVERT: D 784 MET cc_start: 0.9210 (ttt) cc_final: 0.8624 (tmm) REVERT: D 833 LEU cc_start: 0.5661 (OUTLIER) cc_final: 0.5387 (mt) REVERT: D 856 LEU cc_start: 0.8786 (OUTLIER) cc_final: 0.8440 (mm) REVERT: D 955 ARG cc_start: 0.8660 (OUTLIER) cc_final: 0.7264 (tpm170) REVERT: D 964 ARG cc_start: 0.9396 (OUTLIER) cc_final: 0.8933 (ttm170) REVERT: D 967 PHE cc_start: 0.9215 (OUTLIER) cc_final: 0.9003 (m-10) REVERT: D 1014 GLN cc_start: 0.9096 (OUTLIER) cc_final: 0.8654 (pp30) REVERT: D 1032 ASN cc_start: 0.9393 (OUTLIER) cc_final: 0.8933 (t0) REVERT: D 1055 ASP cc_start: 0.9138 (OUTLIER) cc_final: 0.8603 (t0) REVERT: D 1062 ARG cc_start: 0.9462 (OUTLIER) cc_final: 0.8654 (ttt90) REVERT: D 1115 LYS cc_start: 0.7715 (OUTLIER) cc_final: 0.7206 (ptpt) REVERT: D 1136 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.7959 (ttm-80) REVERT: D 1138 ARG cc_start: 0.8788 (OUTLIER) cc_final: 0.8453 (mmp80) REVERT: D 1147 ARG cc_start: 0.9390 (OUTLIER) cc_final: 0.8295 (ttm170) REVERT: D 1169 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.6792 (tm-30) outliers start: 638 outliers final: 493 residues processed: 749 average time/residue: 0.1786 time to fit residues: 205.3079 Evaluate side-chains 754 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 579 poor density : 175 time to evaluate : 0.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 405 ARG Chi-restraints excluded: chain A residue 408 ILE Chi-restraints excluded: chain A residue 411 SER Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain A residue 441 VAL Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 453 HIS Chi-restraints excluded: chain A residue 459 ARG Chi-restraints excluded: chain A residue 469 SER Chi-restraints excluded: chain A residue 471 SER Chi-restraints excluded: chain A residue 473 ILE Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 545 THR Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain A residue 563 LEU Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 568 LEU Chi-restraints excluded: chain A residue 576 MET Chi-restraints excluded: chain A residue 581 MET Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 587 SER Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 601 ARG Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 605 ASP Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 636 VAL Chi-restraints excluded: chain A residue 643 LEU Chi-restraints excluded: chain A residue 644 ARG Chi-restraints excluded: chain A residue 649 TRP Chi-restraints excluded: chain A residue 653 THR Chi-restraints excluded: chain A residue 656 GLN Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 664 ARG Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 675 LEU Chi-restraints excluded: chain A residue 678 GLN Chi-restraints excluded: chain A residue 684 MET Chi-restraints excluded: chain A residue 686 SER Chi-restraints excluded: chain A residue 690 ILE Chi-restraints excluded: chain A residue 710 PHE Chi-restraints excluded: chain A residue 768 CYS Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 774 HIS Chi-restraints excluded: chain A residue 775 PHE Chi-restraints excluded: chain A residue 776 TRP Chi-restraints excluded: chain A residue 779 PRO Chi-restraints excluded: chain A residue 781 THR Chi-restraints excluded: chain A residue 782 ILE Chi-restraints excluded: chain A residue 786 ASN Chi-restraints excluded: chain A residue 788 VAL Chi-restraints excluded: chain A residue 789 SER Chi-restraints excluded: chain A residue 794 LEU Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 796 LEU Chi-restraints excluded: chain A residue 798 SER Chi-restraints excluded: chain A residue 803 VAL Chi-restraints excluded: chain A residue 817 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 854 GLN Chi-restraints excluded: chain A residue 856 LEU Chi-restraints excluded: chain A residue 859 TYR Chi-restraints excluded: chain A residue 866 GLN Chi-restraints excluded: chain A residue 867 CYS Chi-restraints excluded: chain A residue 869 LEU Chi-restraints excluded: chain A residue 874 CYS Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 879 VAL Chi-restraints excluded: chain A residue 881 CYS Chi-restraints excluded: chain A residue 885 PRO Chi-restraints excluded: chain A residue 887 LEU Chi-restraints excluded: chain A residue 890 LEU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 897 ILE Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 906 LEU Chi-restraints excluded: chain A residue 912 VAL Chi-restraints excluded: chain A residue 919 LYS Chi-restraints excluded: chain A residue 922 ILE Chi-restraints excluded: chain A residue 924 SER Chi-restraints excluded: chain A residue 930 VAL Chi-restraints excluded: chain A residue 933 PHE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 935 PHE Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 944 TYR Chi-restraints excluded: chain A residue 948 THR Chi-restraints excluded: chain A residue 949 GLU Chi-restraints excluded: chain A residue 951 LEU Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 953 ARG Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 957 SER Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 962 ILE Chi-restraints excluded: chain A residue 964 ARG Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain A residue 968 TYR Chi-restraints excluded: chain A residue 991 SER Chi-restraints excluded: chain A residue 1003 PRO Chi-restraints excluded: chain A residue 1012 VAL Chi-restraints excluded: chain A residue 1013 SER Chi-restraints excluded: chain A residue 1014 GLN Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1025 VAL Chi-restraints excluded: chain A residue 1032 ASN Chi-restraints excluded: chain A residue 1036 VAL Chi-restraints excluded: chain A residue 1039 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1045 TYR Chi-restraints excluded: chain A residue 1046 THR Chi-restraints excluded: chain A residue 1054 SER Chi-restraints excluded: chain A residue 1055 ASP Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1059 LYS Chi-restraints excluded: chain A residue 1066 ILE Chi-restraints excluded: chain A residue 1068 GLU Chi-restraints excluded: chain A residue 1071 SER Chi-restraints excluded: chain A residue 1073 PRO Chi-restraints excluded: chain A residue 1082 ILE Chi-restraints excluded: chain A residue 1087 LEU Chi-restraints excluded: chain A residue 1115 LYS Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1123 THR Chi-restraints excluded: chain A residue 1126 SER Chi-restraints excluded: chain A residue 1129 LYS Chi-restraints excluded: chain A residue 1136 ARG Chi-restraints excluded: chain A residue 1139 ASP Chi-restraints excluded: chain A residue 1147 ARG Chi-restraints excluded: chain A residue 1148 LEU Chi-restraints excluded: chain A residue 1149 LYS Chi-restraints excluded: chain A residue 1155 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1166 ARG Chi-restraints excluded: chain A residue 1169 GLU Chi-restraints excluded: chain A residue 1174 VAL Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 399 LEU Chi-restraints excluded: chain B residue 405 ARG Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 430 MET Chi-restraints excluded: chain B residue 441 VAL Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 453 HIS Chi-restraints excluded: chain B residue 459 ARG Chi-restraints excluded: chain B residue 469 SER Chi-restraints excluded: chain B residue 471 SER Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 477 LEU Chi-restraints excluded: chain B residue 533 PHE Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 545 THR Chi-restraints excluded: chain B residue 546 SER Chi-restraints excluded: chain B residue 563 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 581 MET Chi-restraints excluded: chain B residue 584 ASN Chi-restraints excluded: chain B residue 587 SER Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 601 ARG Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 GLU Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 624 VAL Chi-restraints excluded: chain B residue 634 SER Chi-restraints excluded: chain B residue 636 VAL Chi-restraints excluded: chain B residue 643 LEU Chi-restraints excluded: chain B residue 644 ARG Chi-restraints excluded: chain B residue 649 TRP Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 656 GLN Chi-restraints excluded: chain B residue 657 LEU Chi-restraints excluded: chain B residue 664 ARG Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 674 SER Chi-restraints excluded: chain B residue 675 LEU Chi-restraints excluded: chain B residue 678 GLN Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 690 ILE Chi-restraints excluded: chain B residue 710 PHE Chi-restraints excluded: chain B residue 768 CYS Chi-restraints excluded: chain B residue 773 PHE Chi-restraints excluded: chain B residue 774 HIS Chi-restraints excluded: chain B residue 775 PHE Chi-restraints excluded: chain B residue 776 TRP Chi-restraints excluded: chain B residue 779 PRO Chi-restraints excluded: chain B residue 781 THR Chi-restraints excluded: chain B residue 782 ILE Chi-restraints excluded: chain B residue 786 ASN Chi-restraints excluded: chain B residue 788 VAL Chi-restraints excluded: chain B residue 789 SER Chi-restraints excluded: chain B residue 794 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 796 LEU Chi-restraints excluded: chain B residue 798 SER Chi-restraints excluded: chain B residue 803 VAL Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 823 THR Chi-restraints excluded: chain B residue 829 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 859 TYR Chi-restraints excluded: chain B residue 866 GLN Chi-restraints excluded: chain B residue 867 CYS Chi-restraints excluded: chain B residue 869 LEU Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 879 VAL Chi-restraints excluded: chain B residue 881 CYS Chi-restraints excluded: chain B residue 887 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 897 ILE Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 906 LEU Chi-restraints excluded: chain B residue 912 VAL Chi-restraints excluded: chain B residue 919 LYS Chi-restraints excluded: chain B residue 922 ILE Chi-restraints excluded: chain B residue 924 SER Chi-restraints excluded: chain B residue 930 VAL Chi-restraints excluded: chain B residue 933 PHE Chi-restraints excluded: chain B residue 934 LEU Chi-restraints excluded: chain B residue 935 PHE Chi-restraints excluded: chain B residue 937 LEU Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 949 GLU Chi-restraints excluded: chain B residue 951 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 964 ARG Chi-restraints excluded: chain B residue 965 ARG Chi-restraints excluded: chain B residue 967 PHE Chi-restraints excluded: chain B residue 968 TYR Chi-restraints excluded: chain B residue 975 PHE Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 991 SER Chi-restraints excluded: chain B residue 994 SER Chi-restraints excluded: chain B residue 1003 PRO Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1013 SER Chi-restraints excluded: chain B residue 1014 GLN Chi-restraints excluded: chain B residue 1020 VAL Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1025 VAL Chi-restraints excluded: chain B residue 1036 VAL Chi-restraints excluded: chain B residue 1039 LEU Chi-restraints excluded: chain B residue 1042 MET Chi-restraints excluded: chain B residue 1045 TYR Chi-restraints excluded: chain B residue 1046 THR Chi-restraints excluded: chain B residue 1049 LYS Chi-restraints excluded: chain B residue 1054 SER Chi-restraints excluded: chain B residue 1055 ASP Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1066 ILE Chi-restraints excluded: chain B residue 1068 GLU Chi-restraints excluded: chain B residue 1073 PRO Chi-restraints excluded: chain B residue 1082 ILE Chi-restraints excluded: chain B residue 1087 LEU Chi-restraints excluded: chain B residue 1115 LYS Chi-restraints excluded: chain B residue 1121 LEU Chi-restraints excluded: chain B residue 1123 THR Chi-restraints excluded: chain B residue 1126 SER Chi-restraints excluded: chain B residue 1129 LYS Chi-restraints excluded: chain B residue 1136 ARG Chi-restraints excluded: chain B residue 1139 ASP Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1147 ARG Chi-restraints excluded: chain B residue 1148 LEU Chi-restraints excluded: chain B residue 1149 LYS Chi-restraints excluded: chain B residue 1155 VAL Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain B residue 1166 ARG Chi-restraints excluded: chain B residue 1169 GLU Chi-restraints excluded: chain B residue 1174 VAL Chi-restraints excluded: chain C residue 397 LEU Chi-restraints excluded: chain C residue 399 LEU Chi-restraints excluded: chain C residue 405 ARG Chi-restraints excluded: chain C residue 408 ILE Chi-restraints excluded: chain C residue 411 SER Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 430 MET Chi-restraints excluded: chain C residue 441 VAL Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 453 HIS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 469 SER Chi-restraints excluded: chain C residue 471 SER Chi-restraints excluded: chain C residue 473 ILE Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 540 LEU Chi-restraints excluded: chain C residue 545 THR Chi-restraints excluded: chain C residue 546 SER Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 564 LEU Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 574 MET Chi-restraints excluded: chain C residue 581 MET Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 587 SER Chi-restraints excluded: chain C residue 594 LEU Chi-restraints excluded: chain C residue 595 LEU Chi-restraints excluded: chain C residue 601 ARG Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 603 GLU Chi-restraints excluded: chain C residue 605 ASP Chi-restraints excluded: chain C residue 624 VAL Chi-restraints excluded: chain C residue 633 SER Chi-restraints excluded: chain C residue 634 SER Chi-restraints excluded: chain C residue 636 VAL Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 644 ARG Chi-restraints excluded: chain C residue 649 TRP Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 656 GLN Chi-restraints excluded: chain C residue 657 LEU Chi-restraints excluded: chain C residue 664 ARG Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 675 LEU Chi-restraints excluded: chain C residue 678 GLN Chi-restraints excluded: chain C residue 684 MET Chi-restraints excluded: chain C residue 690 ILE Chi-restraints excluded: chain C residue 710 PHE Chi-restraints excluded: chain C residue 768 CYS Chi-restraints excluded: chain C residue 773 PHE Chi-restraints excluded: chain C residue 774 HIS Chi-restraints excluded: chain C residue 775 PHE Chi-restraints excluded: chain C residue 776 TRP Chi-restraints excluded: chain C residue 779 PRO Chi-restraints excluded: chain C residue 781 THR Chi-restraints excluded: chain C residue 782 ILE Chi-restraints excluded: chain C residue 786 ASN Chi-restraints excluded: chain C residue 788 VAL Chi-restraints excluded: chain C residue 789 SER Chi-restraints excluded: chain C residue 794 LEU Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 798 SER Chi-restraints excluded: chain C residue 803 VAL Chi-restraints excluded: chain C residue 816 LEU Chi-restraints excluded: chain C residue 817 LEU Chi-restraints excluded: chain C residue 823 THR Chi-restraints excluded: chain C residue 829 LEU Chi-restraints excluded: chain C residue 833 LEU Chi-restraints excluded: chain C residue 856 LEU Chi-restraints excluded: chain C residue 859 TYR Chi-restraints excluded: chain C residue 866 GLN Chi-restraints excluded: chain C residue 867 CYS Chi-restraints excluded: chain C residue 869 LEU Chi-restraints excluded: chain C residue 874 CYS Chi-restraints excluded: chain C residue 876 LEU Chi-restraints excluded: chain C residue 879 VAL Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 895 LEU Chi-restraints excluded: chain C residue 898 ASP Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 906 LEU Chi-restraints excluded: chain C residue 912 VAL Chi-restraints excluded: chain C residue 919 LYS Chi-restraints excluded: chain C residue 922 ILE Chi-restraints excluded: chain C residue 924 SER Chi-restraints excluded: chain C residue 928 LYS Chi-restraints excluded: chain C residue 930 VAL Chi-restraints excluded: chain C residue 933 PHE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 935 PHE Chi-restraints excluded: chain C residue 937 LEU Chi-restraints excluded: chain C residue 948 THR Chi-restraints excluded: chain C residue 951 LEU Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 953 ARG Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 961 SER Chi-restraints excluded: chain C residue 964 ARG Chi-restraints excluded: chain C residue 965 ARG Chi-restraints excluded: chain C residue 967 PHE Chi-restraints excluded: chain C residue 968 TYR Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 991 SER Chi-restraints excluded: chain C residue 992 ASN Chi-restraints excluded: chain C residue 994 SER Chi-restraints excluded: chain C residue 1003 PRO Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1013 SER Chi-restraints excluded: chain C residue 1014 GLN Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1024 LEU Chi-restraints excluded: chain C residue 1025 VAL Chi-restraints excluded: chain C residue 1032 ASN Chi-restraints excluded: chain C residue 1036 VAL Chi-restraints excluded: chain C residue 1039 LEU Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1045 TYR Chi-restraints excluded: chain C residue 1046 THR Chi-restraints excluded: chain C residue 1049 LYS Chi-restraints excluded: chain C residue 1054 SER Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1066 ILE Chi-restraints excluded: chain C residue 1071 SER Chi-restraints excluded: chain C residue 1073 PRO Chi-restraints excluded: chain C residue 1082 ILE Chi-restraints excluded: chain C residue 1087 LEU Chi-restraints excluded: chain C residue 1115 LYS Chi-restraints excluded: chain C residue 1121 LEU Chi-restraints excluded: chain C residue 1123 THR Chi-restraints excluded: chain C residue 1126 SER Chi-restraints excluded: chain C residue 1129 LYS Chi-restraints excluded: chain C residue 1136 ARG Chi-restraints excluded: chain C residue 1138 ARG Chi-restraints excluded: chain C residue 1139 ASP Chi-restraints excluded: chain C residue 1147 ARG Chi-restraints excluded: chain C residue 1148 LEU Chi-restraints excluded: chain C residue 1149 LYS Chi-restraints excluded: chain C residue 1155 VAL Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain C residue 1166 ARG Chi-restraints excluded: chain C residue 1174 VAL Chi-restraints excluded: chain D residue 397 LEU Chi-restraints excluded: chain D residue 399 LEU Chi-restraints excluded: chain D residue 405 ARG Chi-restraints excluded: chain D residue 408 ILE Chi-restraints excluded: chain D residue 411 SER Chi-restraints excluded: chain D residue 413 LEU Chi-restraints excluded: chain D residue 430 MET Chi-restraints excluded: chain D residue 441 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 453 HIS Chi-restraints excluded: chain D residue 459 ARG Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain D residue 471 SER Chi-restraints excluded: chain D residue 473 ILE Chi-restraints excluded: chain D residue 477 LEU Chi-restraints excluded: chain D residue 533 PHE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 545 THR Chi-restraints excluded: chain D residue 546 SER Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 564 LEU Chi-restraints excluded: chain D residue 568 LEU Chi-restraints excluded: chain D residue 581 MET Chi-restraints excluded: chain D residue 584 ASN Chi-restraints excluded: chain D residue 587 SER Chi-restraints excluded: chain D residue 594 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 601 ARG Chi-restraints excluded: chain D residue 602 LEU Chi-restraints excluded: chain D residue 603 GLU Chi-restraints excluded: chain D residue 605 ASP Chi-restraints excluded: chain D residue 624 VAL Chi-restraints excluded: chain D residue 634 SER Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 643 LEU Chi-restraints excluded: chain D residue 644 ARG Chi-restraints excluded: chain D residue 649 TRP Chi-restraints excluded: chain D residue 653 THR Chi-restraints excluded: chain D residue 656 GLN Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 664 ARG Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 674 SER Chi-restraints excluded: chain D residue 675 LEU Chi-restraints excluded: chain D residue 678 GLN Chi-restraints excluded: chain D residue 684 MET Chi-restraints excluded: chain D residue 690 ILE Chi-restraints excluded: chain D residue 710 PHE Chi-restraints excluded: chain D residue 768 CYS Chi-restraints excluded: chain D residue 773 PHE Chi-restraints excluded: chain D residue 774 HIS Chi-restraints excluded: chain D residue 775 PHE Chi-restraints excluded: chain D residue 776 TRP Chi-restraints excluded: chain D residue 779 PRO Chi-restraints excluded: chain D residue 781 THR Chi-restraints excluded: chain D residue 782 ILE Chi-restraints excluded: chain D residue 786 ASN Chi-restraints excluded: chain D residue 788 VAL Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 794 LEU Chi-restraints excluded: chain D residue 795 LEU Chi-restraints excluded: chain D residue 796 LEU Chi-restraints excluded: chain D residue 798 SER Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 LEU Chi-restraints excluded: chain D residue 817 LEU Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 829 LEU Chi-restraints excluded: chain D residue 833 LEU Chi-restraints excluded: chain D residue 856 LEU Chi-restraints excluded: chain D residue 859 TYR Chi-restraints excluded: chain D residue 866 GLN Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 869 LEU Chi-restraints excluded: chain D residue 874 CYS Chi-restraints excluded: chain D residue 876 LEU Chi-restraints excluded: chain D residue 879 VAL Chi-restraints excluded: chain D residue 881 CYS Chi-restraints excluded: chain D residue 885 PRO Chi-restraints excluded: chain D residue 887 LEU Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 897 ILE Chi-restraints excluded: chain D residue 898 ASP Chi-restraints excluded: chain D residue 906 LEU Chi-restraints excluded: chain D residue 912 VAL Chi-restraints excluded: chain D residue 919 LYS Chi-restraints excluded: chain D residue 922 ILE Chi-restraints excluded: chain D residue 924 SER Chi-restraints excluded: chain D residue 930 VAL Chi-restraints excluded: chain D residue 933 PHE Chi-restraints excluded: chain D residue 934 LEU Chi-restraints excluded: chain D residue 937 LEU Chi-restraints excluded: chain D residue 948 THR Chi-restraints excluded: chain D residue 951 LEU Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 953 ARG Chi-restraints excluded: chain D residue 955 ARG Chi-restraints excluded: chain D residue 961 SER Chi-restraints excluded: chain D residue 964 ARG Chi-restraints excluded: chain D residue 965 ARG Chi-restraints excluded: chain D residue 967 PHE Chi-restraints excluded: chain D residue 969 ARG Chi-restraints excluded: chain D residue 987 LEU Chi-restraints excluded: chain D residue 990 HIS Chi-restraints excluded: chain D residue 991 SER Chi-restraints excluded: chain D residue 1003 PRO Chi-restraints excluded: chain D residue 1012 VAL Chi-restraints excluded: chain D residue 1013 SER Chi-restraints excluded: chain D residue 1014 GLN Chi-restraints excluded: chain D residue 1020 VAL Chi-restraints excluded: chain D residue 1022 LEU Chi-restraints excluded: chain D residue 1025 VAL Chi-restraints excluded: chain D residue 1032 ASN Chi-restraints excluded: chain D residue 1036 VAL Chi-restraints excluded: chain D residue 1039 LEU Chi-restraints excluded: chain D residue 1042 MET Chi-restraints excluded: chain D residue 1045 TYR Chi-restraints excluded: chain D residue 1046 THR Chi-restraints excluded: chain D residue 1049 LYS Chi-restraints excluded: chain D residue 1054 SER Chi-restraints excluded: chain D residue 1055 ASP Chi-restraints excluded: chain D residue 1056 LEU Chi-restraints excluded: chain D residue 1062 ARG Chi-restraints excluded: chain D residue 1066 ILE Chi-restraints excluded: chain D residue 1071 SER Chi-restraints excluded: chain D residue 1073 PRO Chi-restraints excluded: chain D residue 1082 ILE Chi-restraints excluded: chain D residue 1087 LEU Chi-restraints excluded: chain D residue 1115 LYS Chi-restraints excluded: chain D residue 1121 LEU Chi-restraints excluded: chain D residue 1123 THR Chi-restraints excluded: chain D residue 1126 SER Chi-restraints excluded: chain D residue 1129 LYS Chi-restraints excluded: chain D residue 1136 ARG Chi-restraints excluded: chain D residue 1138 ARG Chi-restraints excluded: chain D residue 1139 ASP Chi-restraints excluded: chain D residue 1147 ARG Chi-restraints excluded: chain D residue 1148 LEU Chi-restraints excluded: chain D residue 1149 LYS Chi-restraints excluded: chain D residue 1155 VAL Chi-restraints excluded: chain D residue 1162 LEU Chi-restraints excluded: chain D residue 1166 ARG Chi-restraints excluded: chain D residue 1169 GLU Chi-restraints excluded: chain D residue 1174 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 3.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3213 r_free = 0.3213 target = 0.110956 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.2966 r_free = 0.2966 target = 0.094242 restraints weight = 50645.822| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2929 r_free = 0.2929 target = 0.092362 restraints weight = 64729.712| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.2939 r_free = 0.2939 target = 0.093194 restraints weight = 68308.204| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.2939 r_free = 0.2939 target = 0.093241 restraints weight = 50924.243| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2940 r_free = 0.2940 target = 0.093344 restraints weight = 49755.872| |-----------------------------------------------------------------------------| r_work (final): 0.2949 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8573 moved from start: 0.9023 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.088 0.510 23979 Z= 3.873 Angle : 4.923 47.713 32877 Z= 2.332 Chirality : 0.268 1.689 4015 Planarity : 0.027 0.236 4062 Dihedral : 20.109 146.423 5244 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 87.65 Ramachandran Plot: Outliers : 3.38 % Allowed : 35.67 % Favored : 60.96 % Rotamer: Outliers : 35.13 % Allowed : 23.72 % Favored : 41.15 % Cbeta Deviations : 3.06 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.38 % Twisted General : 8.18 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -8.21 (0.08), residues: 2428 helix: -4.92 (0.05), residues: 1640 sheet: None (None), residues: 0 loop : -6.27 (0.13), residues: 788 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.045 0.004 ARG A1138 TYR 0.094 0.016 TYR D 968 PHE 0.145 0.018 PHE B 710 TRP 0.079 0.017 TRP A 680 HIS 0.051 0.011 HIS B 453 Details of bonding type rmsd covalent geometry : bond 0.08844 (23968) covalent geometry : angle 4.91805 (32860) SS BOND : bond 0.03953 ( 4) SS BOND : angle 4.71996 ( 8) hydrogen bonds : bond 0.21741 ( 1200) hydrogen bonds : angle 13.29958 ( 3552) Misc. bond : bond 0.01385 ( 4) link_NAG-ASN : bond 0.00551 ( 3) link_NAG-ASN : angle 14.21927 ( 9) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 801 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 619 poor density : 182 time to evaluate : 0.852 Fit side-chains REVERT: A 405 ARG cc_start: 0.8869 (OUTLIER) cc_final: 0.8443 (tpp-160) REVERT: A 459 ARG cc_start: 0.8850 (OUTLIER) cc_final: 0.7329 (mmt90) REVERT: A 563 LEU cc_start: 0.9470 (OUTLIER) cc_final: 0.9093 (tt) REVERT: A 584 ASN cc_start: 0.8857 (OUTLIER) cc_final: 0.8451 (m-40) REVERT: A 601 ARG cc_start: 0.6946 (OUTLIER) cc_final: 0.6379 (mtp180) REVERT: A 644 ARG cc_start: 0.9164 (OUTLIER) cc_final: 0.8358 (ptt-90) REVERT: A 675 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.9006 (mp) REVERT: A 684 MET cc_start: 0.9294 (OUTLIER) cc_final: 0.8184 (mpp) REVERT: A 706 ARG cc_start: 0.7814 (OUTLIER) cc_final: 0.7488 (tmt170) REVERT: A 773 PHE cc_start: 0.6623 (OUTLIER) cc_final: 0.5583 (m-10) REVERT: A 776 TRP cc_start: 0.6536 (OUTLIER) cc_final: 0.5813 (t-100) REVERT: A 833 LEU cc_start: 0.5729 (OUTLIER) cc_final: 0.5507 (mt) REVERT: A 856 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8397 (mp) REVERT: A 944 TYR cc_start: 0.9565 (OUTLIER) cc_final: 0.9352 (t80) REVERT: A 949 GLU cc_start: 0.9127 (OUTLIER) cc_final: 0.8646 (mp0) REVERT: A 967 PHE cc_start: 0.9257 (OUTLIER) cc_final: 0.8953 (m-10) REVERT: A 1014 GLN cc_start: 0.9228 (OUTLIER) cc_final: 0.8709 (pp30) REVERT: A 1032 ASN cc_start: 0.9486 (OUTLIER) cc_final: 0.8950 (t0) REVERT: A 1055 ASP cc_start: 0.9136 (OUTLIER) cc_final: 0.8604 (t0) REVERT: A 1059 LYS cc_start: 0.9445 (OUTLIER) cc_final: 0.8901 (mtmp) REVERT: A 1115 LYS cc_start: 0.7620 (OUTLIER) cc_final: 0.6729 (pttt) REVERT: A 1136 ARG cc_start: 0.8656 (OUTLIER) cc_final: 0.7950 (ttm-80) REVERT: A 1147 ARG cc_start: 0.9367 (OUTLIER) cc_final: 0.8275 (ttm170) REVERT: A 1169 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.7111 (tm-30) REVERT: B 459 ARG cc_start: 0.8861 (OUTLIER) cc_final: 0.7064 (mmt90) REVERT: B 563 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9125 (tt) REVERT: B 594 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8919 (mp) REVERT: B 601 ARG cc_start: 0.6881 (OUTLIER) cc_final: 0.6297 (mtp180) REVERT: B 644 ARG cc_start: 0.9178 (OUTLIER) cc_final: 0.8384 (ptt-90) REVERT: B 675 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.8990 (mp) REVERT: B 684 MET cc_start: 0.9285 (OUTLIER) cc_final: 0.8200 (mpp) REVERT: B 706 ARG cc_start: 0.7773 (OUTLIER) cc_final: 0.7563 (tmt170) REVERT: B 773 PHE cc_start: 0.6575 (OUTLIER) cc_final: 0.5574 (m-10) REVERT: B 776 TRP cc_start: 0.6524 (OUTLIER) cc_final: 0.5815 (t-100) REVERT: B 799 ARG cc_start: 0.7705 (OUTLIER) cc_final: 0.7229 (tpp-160) REVERT: B 833 LEU cc_start: 0.5767 (OUTLIER) cc_final: 0.5500 (mt) REVERT: B 856 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8441 (mm) REVERT: B 866 GLN cc_start: 0.8710 (OUTLIER) cc_final: 0.8297 (tt0) REVERT: B 949 GLU cc_start: 0.9031 (OUTLIER) cc_final: 0.7912 (mt-10) REVERT: B 955 ARG cc_start: 0.8623 (OUTLIER) cc_final: 0.7320 (tpm170) REVERT: B 964 ARG cc_start: 0.9440 (OUTLIER) cc_final: 0.8874 (ttm170) REVERT: B 967 PHE cc_start: 0.9233 (OUTLIER) cc_final: 0.8861 (m-10) REVERT: B 1014 GLN cc_start: 0.9230 (OUTLIER) cc_final: 0.8500 (pp30) REVERT: B 1055 ASP cc_start: 0.9159 (OUTLIER) cc_final: 0.8629 (t0) REVERT: B 1115 LYS cc_start: 0.7715 (OUTLIER) cc_final: 0.7202 (ptpt) REVERT: B 1136 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.7639 (ttm-80) REVERT: B 1147 ARG cc_start: 0.9362 (OUTLIER) cc_final: 0.8236 (ttm170) REVERT: C 459 ARG cc_start: 0.8851 (OUTLIER) cc_final: 0.7262 (mmt90) REVERT: C 563 LEU cc_start: 0.9460 (OUTLIER) cc_final: 0.9084 (tt) REVERT: C 584 ASN cc_start: 0.8768 (OUTLIER) cc_final: 0.8200 (m110) REVERT: C 601 ARG cc_start: 0.6916 (OUTLIER) cc_final: 0.6340 (mtp180) REVERT: C 644 ARG cc_start: 0.9189 (OUTLIER) cc_final: 0.8385 (ptt-90) REVERT: C 675 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8939 (mp) REVERT: C 684 MET cc_start: 0.9253 (OUTLIER) cc_final: 0.8192 (mpp) REVERT: C 706 ARG cc_start: 0.7772 (OUTLIER) cc_final: 0.7555 (tmt170) REVERT: C 773 PHE cc_start: 0.6610 (OUTLIER) cc_final: 0.5608 (m-10) REVERT: C 776 TRP cc_start: 0.6676 (OUTLIER) cc_final: 0.5906 (t-100) REVERT: C 833 LEU cc_start: 0.5698 (OUTLIER) cc_final: 0.5438 (mt) REVERT: C 856 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8459 (mm) REVERT: C 955 ARG cc_start: 0.8800 (OUTLIER) cc_final: 0.7350 (tpm170) REVERT: C 964 ARG cc_start: 0.9395 (OUTLIER) cc_final: 0.8925 (ttm170) REVERT: C 967 PHE cc_start: 0.9224 (OUTLIER) cc_final: 0.8888 (m-10) REVERT: C 1014 GLN cc_start: 0.9090 (OUTLIER) cc_final: 0.8619 (pp30) REVERT: C 1032 ASN cc_start: 0.9389 (OUTLIER) cc_final: 0.9029 (t0) REVERT: C 1049 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.8389 (mtmt) REVERT: C 1055 ASP cc_start: 0.9142 (OUTLIER) cc_final: 0.8609 (t0) REVERT: C 1115 LYS cc_start: 0.7626 (OUTLIER) cc_final: 0.6695 (pttt) REVERT: C 1136 ARG cc_start: 0.8617 (OUTLIER) cc_final: 0.7912 (ttm-80) REVERT: C 1147 ARG cc_start: 0.9373 (OUTLIER) cc_final: 0.8290 (ttm170) REVERT: D 459 ARG cc_start: 0.8848 (OUTLIER) cc_final: 0.7326 (mmt90) REVERT: D 563 LEU cc_start: 0.9475 (OUTLIER) cc_final: 0.9092 (tt) REVERT: D 584 ASN cc_start: 0.8772 (OUTLIER) cc_final: 0.8186 (m110) REVERT: D 601 ARG cc_start: 0.6988 (OUTLIER) cc_final: 0.6449 (mtp180) REVERT: D 644 ARG cc_start: 0.9186 (OUTLIER) cc_final: 0.8401 (ptt-90) REVERT: D 675 LEU cc_start: 0.9291 (OUTLIER) cc_final: 0.8979 (mp) REVERT: D 684 MET cc_start: 0.9256 (OUTLIER) cc_final: 0.8154 (mpp) REVERT: D 706 ARG cc_start: 0.7752 (OUTLIER) cc_final: 0.7535 (tmt170) REVERT: D 773 PHE cc_start: 0.6604 (OUTLIER) cc_final: 0.5619 (m-10) REVERT: D 776 TRP cc_start: 0.6663 (OUTLIER) cc_final: 0.5899 (t-100) REVERT: D 784 MET cc_start: 0.9186 (ttt) cc_final: 0.8587 (tmm) REVERT: D 833 LEU cc_start: 0.5657 (OUTLIER) cc_final: 0.5394 (mt) REVERT: D 856 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8438 (mm) REVERT: D 955 ARG cc_start: 0.8668 (OUTLIER) cc_final: 0.7267 (tpm170) REVERT: D 964 ARG cc_start: 0.9408 (OUTLIER) cc_final: 0.8950 (ttm170) REVERT: D 967 PHE cc_start: 0.9246 (OUTLIER) cc_final: 0.9039 (m-10) REVERT: D 1014 GLN cc_start: 0.9089 (OUTLIER) cc_final: 0.8654 (pp30) REVERT: D 1032 ASN cc_start: 0.9380 (OUTLIER) cc_final: 0.8935 (t0) REVERT: D 1055 ASP cc_start: 0.9174 (OUTLIER) cc_final: 0.8635 (t0) REVERT: D 1062 ARG cc_start: 0.9455 (OUTLIER) cc_final: 0.8606 (ttt90) REVERT: D 1115 LYS cc_start: 0.7714 (OUTLIER) cc_final: 0.7197 (ptpt) REVERT: D 1136 ARG cc_start: 0.8607 (OUTLIER) cc_final: 0.7933 (ttm-80) REVERT: D 1138 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.8553 (mmp80) REVERT: D 1147 ARG cc_start: 0.9388 (OUTLIER) cc_final: 0.8293 (ttm170) REVERT: D 1169 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.6793 (tm-30) outliers start: 619 outliers final: 490 residues processed: 735 average time/residue: 0.1808 time to fit residues: 203.0319 Evaluate side-chains 757 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 583 poor density : 174 time to evaluate : 0.804 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 405 ARG Chi-restraints excluded: chain A residue 408 ILE Chi-restraints excluded: chain A residue 411 SER Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain A residue 441 VAL Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 453 HIS Chi-restraints excluded: chain A residue 459 ARG Chi-restraints excluded: chain A residue 469 SER Chi-restraints excluded: chain A residue 471 SER Chi-restraints excluded: chain A residue 473 ILE Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 545 THR Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain A residue 563 LEU Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 568 LEU Chi-restraints excluded: chain A residue 581 MET Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 587 SER Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 601 ARG Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 605 ASP Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 636 VAL Chi-restraints excluded: chain A residue 643 LEU Chi-restraints excluded: chain A residue 644 ARG Chi-restraints excluded: chain A residue 649 TRP Chi-restraints excluded: chain A residue 653 THR Chi-restraints excluded: chain A residue 656 GLN Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 664 ARG Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 675 LEU Chi-restraints excluded: chain A residue 678 GLN Chi-restraints excluded: chain A residue 684 MET Chi-restraints excluded: chain A residue 686 SER Chi-restraints excluded: chain A residue 690 ILE Chi-restraints excluded: chain A residue 706 ARG Chi-restraints excluded: chain A residue 710 PHE Chi-restraints excluded: chain A residue 768 CYS Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 774 HIS Chi-restraints excluded: chain A residue 775 PHE Chi-restraints excluded: chain A residue 776 TRP Chi-restraints excluded: chain A residue 779 PRO Chi-restraints excluded: chain A residue 781 THR Chi-restraints excluded: chain A residue 782 ILE Chi-restraints excluded: chain A residue 786 ASN Chi-restraints excluded: chain A residue 788 VAL Chi-restraints excluded: chain A residue 789 SER Chi-restraints excluded: chain A residue 794 LEU Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 796 LEU Chi-restraints excluded: chain A residue 798 SER Chi-restraints excluded: chain A residue 803 VAL Chi-restraints excluded: chain A residue 817 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 854 GLN Chi-restraints excluded: chain A residue 856 LEU Chi-restraints excluded: chain A residue 859 TYR Chi-restraints excluded: chain A residue 866 GLN Chi-restraints excluded: chain A residue 867 CYS Chi-restraints excluded: chain A residue 869 LEU Chi-restraints excluded: chain A residue 874 CYS Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 879 VAL Chi-restraints excluded: chain A residue 881 CYS Chi-restraints excluded: chain A residue 885 PRO Chi-restraints excluded: chain A residue 887 LEU Chi-restraints excluded: chain A residue 890 LEU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 897 ILE Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 906 LEU Chi-restraints excluded: chain A residue 912 VAL Chi-restraints excluded: chain A residue 919 LYS Chi-restraints excluded: chain A residue 922 ILE Chi-restraints excluded: chain A residue 924 SER Chi-restraints excluded: chain A residue 930 VAL Chi-restraints excluded: chain A residue 933 PHE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 935 PHE Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 944 TYR Chi-restraints excluded: chain A residue 948 THR Chi-restraints excluded: chain A residue 949 GLU Chi-restraints excluded: chain A residue 951 LEU Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 953 ARG Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 957 SER Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 962 ILE Chi-restraints excluded: chain A residue 964 ARG Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain A residue 968 TYR Chi-restraints excluded: chain A residue 991 SER Chi-restraints excluded: chain A residue 1003 PRO Chi-restraints excluded: chain A residue 1012 VAL Chi-restraints excluded: chain A residue 1013 SER Chi-restraints excluded: chain A residue 1014 GLN Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1025 VAL Chi-restraints excluded: chain A residue 1032 ASN Chi-restraints excluded: chain A residue 1036 VAL Chi-restraints excluded: chain A residue 1039 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1045 TYR Chi-restraints excluded: chain A residue 1046 THR Chi-restraints excluded: chain A residue 1054 SER Chi-restraints excluded: chain A residue 1055 ASP Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1059 LYS Chi-restraints excluded: chain A residue 1066 ILE Chi-restraints excluded: chain A residue 1068 GLU Chi-restraints excluded: chain A residue 1071 SER Chi-restraints excluded: chain A residue 1073 PRO Chi-restraints excluded: chain A residue 1082 ILE Chi-restraints excluded: chain A residue 1087 LEU Chi-restraints excluded: chain A residue 1115 LYS Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1123 THR Chi-restraints excluded: chain A residue 1126 SER Chi-restraints excluded: chain A residue 1129 LYS Chi-restraints excluded: chain A residue 1136 ARG Chi-restraints excluded: chain A residue 1139 ASP Chi-restraints excluded: chain A residue 1147 ARG Chi-restraints excluded: chain A residue 1148 LEU Chi-restraints excluded: chain A residue 1149 LYS Chi-restraints excluded: chain A residue 1155 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1166 ARG Chi-restraints excluded: chain A residue 1169 GLU Chi-restraints excluded: chain A residue 1174 VAL Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 399 LEU Chi-restraints excluded: chain B residue 405 ARG Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 430 MET Chi-restraints excluded: chain B residue 441 VAL Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 453 HIS Chi-restraints excluded: chain B residue 459 ARG Chi-restraints excluded: chain B residue 469 SER Chi-restraints excluded: chain B residue 471 SER Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 477 LEU Chi-restraints excluded: chain B residue 533 PHE Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 545 THR Chi-restraints excluded: chain B residue 546 SER Chi-restraints excluded: chain B residue 563 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 581 MET Chi-restraints excluded: chain B residue 584 ASN Chi-restraints excluded: chain B residue 587 SER Chi-restraints excluded: chain B residue 594 LEU Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 601 ARG Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 GLU Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 624 VAL Chi-restraints excluded: chain B residue 634 SER Chi-restraints excluded: chain B residue 636 VAL Chi-restraints excluded: chain B residue 643 LEU Chi-restraints excluded: chain B residue 644 ARG Chi-restraints excluded: chain B residue 649 TRP Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 656 GLN Chi-restraints excluded: chain B residue 657 LEU Chi-restraints excluded: chain B residue 664 ARG Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 674 SER Chi-restraints excluded: chain B residue 675 LEU Chi-restraints excluded: chain B residue 678 GLN Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 690 ILE Chi-restraints excluded: chain B residue 706 ARG Chi-restraints excluded: chain B residue 710 PHE Chi-restraints excluded: chain B residue 768 CYS Chi-restraints excluded: chain B residue 773 PHE Chi-restraints excluded: chain B residue 774 HIS Chi-restraints excluded: chain B residue 775 PHE Chi-restraints excluded: chain B residue 776 TRP Chi-restraints excluded: chain B residue 779 PRO Chi-restraints excluded: chain B residue 781 THR Chi-restraints excluded: chain B residue 782 ILE Chi-restraints excluded: chain B residue 786 ASN Chi-restraints excluded: chain B residue 788 VAL Chi-restraints excluded: chain B residue 789 SER Chi-restraints excluded: chain B residue 794 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 796 LEU Chi-restraints excluded: chain B residue 798 SER Chi-restraints excluded: chain B residue 799 ARG Chi-restraints excluded: chain B residue 803 VAL Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 817 LEU Chi-restraints excluded: chain B residue 823 THR Chi-restraints excluded: chain B residue 829 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 859 TYR Chi-restraints excluded: chain B residue 866 GLN Chi-restraints excluded: chain B residue 867 CYS Chi-restraints excluded: chain B residue 869 LEU Chi-restraints excluded: chain B residue 874 CYS Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 879 VAL Chi-restraints excluded: chain B residue 881 CYS Chi-restraints excluded: chain B residue 887 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 897 ILE Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 906 LEU Chi-restraints excluded: chain B residue 912 VAL Chi-restraints excluded: chain B residue 919 LYS Chi-restraints excluded: chain B residue 922 ILE Chi-restraints excluded: chain B residue 924 SER Chi-restraints excluded: chain B residue 930 VAL Chi-restraints excluded: chain B residue 933 PHE Chi-restraints excluded: chain B residue 934 LEU Chi-restraints excluded: chain B residue 935 PHE Chi-restraints excluded: chain B residue 937 LEU Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 949 GLU Chi-restraints excluded: chain B residue 951 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 964 ARG Chi-restraints excluded: chain B residue 965 ARG Chi-restraints excluded: chain B residue 967 PHE Chi-restraints excluded: chain B residue 968 TYR Chi-restraints excluded: chain B residue 975 PHE Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 991 SER Chi-restraints excluded: chain B residue 994 SER Chi-restraints excluded: chain B residue 1003 PRO Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1013 SER Chi-restraints excluded: chain B residue 1014 GLN Chi-restraints excluded: chain B residue 1020 VAL Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1025 VAL Chi-restraints excluded: chain B residue 1036 VAL Chi-restraints excluded: chain B residue 1039 LEU Chi-restraints excluded: chain B residue 1042 MET Chi-restraints excluded: chain B residue 1045 TYR Chi-restraints excluded: chain B residue 1046 THR Chi-restraints excluded: chain B residue 1054 SER Chi-restraints excluded: chain B residue 1055 ASP Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1066 ILE Chi-restraints excluded: chain B residue 1068 GLU Chi-restraints excluded: chain B residue 1073 PRO Chi-restraints excluded: chain B residue 1082 ILE Chi-restraints excluded: chain B residue 1087 LEU Chi-restraints excluded: chain B residue 1115 LYS Chi-restraints excluded: chain B residue 1121 LEU Chi-restraints excluded: chain B residue 1123 THR Chi-restraints excluded: chain B residue 1126 SER Chi-restraints excluded: chain B residue 1129 LYS Chi-restraints excluded: chain B residue 1136 ARG Chi-restraints excluded: chain B residue 1139 ASP Chi-restraints excluded: chain B residue 1147 ARG Chi-restraints excluded: chain B residue 1148 LEU Chi-restraints excluded: chain B residue 1149 LYS Chi-restraints excluded: chain B residue 1155 VAL Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain B residue 1166 ARG Chi-restraints excluded: chain B residue 1169 GLU Chi-restraints excluded: chain B residue 1174 VAL Chi-restraints excluded: chain C residue 397 LEU Chi-restraints excluded: chain C residue 399 LEU Chi-restraints excluded: chain C residue 405 ARG Chi-restraints excluded: chain C residue 408 ILE Chi-restraints excluded: chain C residue 411 SER Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 430 MET Chi-restraints excluded: chain C residue 441 VAL Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 453 HIS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 469 SER Chi-restraints excluded: chain C residue 471 SER Chi-restraints excluded: chain C residue 473 ILE Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 540 LEU Chi-restraints excluded: chain C residue 545 THR Chi-restraints excluded: chain C residue 546 SER Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 564 LEU Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 574 MET Chi-restraints excluded: chain C residue 581 MET Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 587 SER Chi-restraints excluded: chain C residue 594 LEU Chi-restraints excluded: chain C residue 595 LEU Chi-restraints excluded: chain C residue 601 ARG Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 603 GLU Chi-restraints excluded: chain C residue 605 ASP Chi-restraints excluded: chain C residue 624 VAL Chi-restraints excluded: chain C residue 633 SER Chi-restraints excluded: chain C residue 634 SER Chi-restraints excluded: chain C residue 636 VAL Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 644 ARG Chi-restraints excluded: chain C residue 649 TRP Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 656 GLN Chi-restraints excluded: chain C residue 657 LEU Chi-restraints excluded: chain C residue 664 ARG Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 675 LEU Chi-restraints excluded: chain C residue 678 GLN Chi-restraints excluded: chain C residue 684 MET Chi-restraints excluded: chain C residue 690 ILE Chi-restraints excluded: chain C residue 706 ARG Chi-restraints excluded: chain C residue 710 PHE Chi-restraints excluded: chain C residue 768 CYS Chi-restraints excluded: chain C residue 773 PHE Chi-restraints excluded: chain C residue 774 HIS Chi-restraints excluded: chain C residue 775 PHE Chi-restraints excluded: chain C residue 776 TRP Chi-restraints excluded: chain C residue 779 PRO Chi-restraints excluded: chain C residue 781 THR Chi-restraints excluded: chain C residue 782 ILE Chi-restraints excluded: chain C residue 786 ASN Chi-restraints excluded: chain C residue 788 VAL Chi-restraints excluded: chain C residue 789 SER Chi-restraints excluded: chain C residue 794 LEU Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 798 SER Chi-restraints excluded: chain C residue 803 VAL Chi-restraints excluded: chain C residue 816 LEU Chi-restraints excluded: chain C residue 817 LEU Chi-restraints excluded: chain C residue 823 THR Chi-restraints excluded: chain C residue 829 LEU Chi-restraints excluded: chain C residue 833 LEU Chi-restraints excluded: chain C residue 856 LEU Chi-restraints excluded: chain C residue 859 TYR Chi-restraints excluded: chain C residue 866 GLN Chi-restraints excluded: chain C residue 867 CYS Chi-restraints excluded: chain C residue 869 LEU Chi-restraints excluded: chain C residue 874 CYS Chi-restraints excluded: chain C residue 876 LEU Chi-restraints excluded: chain C residue 879 VAL Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 895 LEU Chi-restraints excluded: chain C residue 897 ILE Chi-restraints excluded: chain C residue 898 ASP Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 906 LEU Chi-restraints excluded: chain C residue 912 VAL Chi-restraints excluded: chain C residue 919 LYS Chi-restraints excluded: chain C residue 922 ILE Chi-restraints excluded: chain C residue 924 SER Chi-restraints excluded: chain C residue 928 LYS Chi-restraints excluded: chain C residue 930 VAL Chi-restraints excluded: chain C residue 933 PHE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 935 PHE Chi-restraints excluded: chain C residue 937 LEU Chi-restraints excluded: chain C residue 948 THR Chi-restraints excluded: chain C residue 951 LEU Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 953 ARG Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 961 SER Chi-restraints excluded: chain C residue 964 ARG Chi-restraints excluded: chain C residue 965 ARG Chi-restraints excluded: chain C residue 967 PHE Chi-restraints excluded: chain C residue 968 TYR Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 991 SER Chi-restraints excluded: chain C residue 992 ASN Chi-restraints excluded: chain C residue 994 SER Chi-restraints excluded: chain C residue 1003 PRO Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1013 SER Chi-restraints excluded: chain C residue 1014 GLN Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1024 LEU Chi-restraints excluded: chain C residue 1025 VAL Chi-restraints excluded: chain C residue 1032 ASN Chi-restraints excluded: chain C residue 1036 VAL Chi-restraints excluded: chain C residue 1039 LEU Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1045 TYR Chi-restraints excluded: chain C residue 1046 THR Chi-restraints excluded: chain C residue 1049 LYS Chi-restraints excluded: chain C residue 1054 SER Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1066 ILE Chi-restraints excluded: chain C residue 1071 SER Chi-restraints excluded: chain C residue 1073 PRO Chi-restraints excluded: chain C residue 1082 ILE Chi-restraints excluded: chain C residue 1087 LEU Chi-restraints excluded: chain C residue 1115 LYS Chi-restraints excluded: chain C residue 1121 LEU Chi-restraints excluded: chain C residue 1123 THR Chi-restraints excluded: chain C residue 1126 SER Chi-restraints excluded: chain C residue 1129 LYS Chi-restraints excluded: chain C residue 1136 ARG Chi-restraints excluded: chain C residue 1138 ARG Chi-restraints excluded: chain C residue 1139 ASP Chi-restraints excluded: chain C residue 1147 ARG Chi-restraints excluded: chain C residue 1148 LEU Chi-restraints excluded: chain C residue 1149 LYS Chi-restraints excluded: chain C residue 1155 VAL Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain C residue 1166 ARG Chi-restraints excluded: chain C residue 1174 VAL Chi-restraints excluded: chain D residue 397 LEU Chi-restraints excluded: chain D residue 399 LEU Chi-restraints excluded: chain D residue 405 ARG Chi-restraints excluded: chain D residue 408 ILE Chi-restraints excluded: chain D residue 411 SER Chi-restraints excluded: chain D residue 413 LEU Chi-restraints excluded: chain D residue 430 MET Chi-restraints excluded: chain D residue 441 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 453 HIS Chi-restraints excluded: chain D residue 459 ARG Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain D residue 471 SER Chi-restraints excluded: chain D residue 473 ILE Chi-restraints excluded: chain D residue 477 LEU Chi-restraints excluded: chain D residue 533 PHE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 545 THR Chi-restraints excluded: chain D residue 546 SER Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 564 LEU Chi-restraints excluded: chain D residue 568 LEU Chi-restraints excluded: chain D residue 581 MET Chi-restraints excluded: chain D residue 584 ASN Chi-restraints excluded: chain D residue 587 SER Chi-restraints excluded: chain D residue 594 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 601 ARG Chi-restraints excluded: chain D residue 602 LEU Chi-restraints excluded: chain D residue 603 GLU Chi-restraints excluded: chain D residue 605 ASP Chi-restraints excluded: chain D residue 624 VAL Chi-restraints excluded: chain D residue 634 SER Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 643 LEU Chi-restraints excluded: chain D residue 644 ARG Chi-restraints excluded: chain D residue 649 TRP Chi-restraints excluded: chain D residue 653 THR Chi-restraints excluded: chain D residue 656 GLN Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 664 ARG Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 674 SER Chi-restraints excluded: chain D residue 675 LEU Chi-restraints excluded: chain D residue 678 GLN Chi-restraints excluded: chain D residue 684 MET Chi-restraints excluded: chain D residue 690 ILE Chi-restraints excluded: chain D residue 706 ARG Chi-restraints excluded: chain D residue 710 PHE Chi-restraints excluded: chain D residue 768 CYS Chi-restraints excluded: chain D residue 773 PHE Chi-restraints excluded: chain D residue 774 HIS Chi-restraints excluded: chain D residue 775 PHE Chi-restraints excluded: chain D residue 776 TRP Chi-restraints excluded: chain D residue 779 PRO Chi-restraints excluded: chain D residue 781 THR Chi-restraints excluded: chain D residue 782 ILE Chi-restraints excluded: chain D residue 786 ASN Chi-restraints excluded: chain D residue 788 VAL Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 794 LEU Chi-restraints excluded: chain D residue 795 LEU Chi-restraints excluded: chain D residue 796 LEU Chi-restraints excluded: chain D residue 798 SER Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 LEU Chi-restraints excluded: chain D residue 817 LEU Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 829 LEU Chi-restraints excluded: chain D residue 833 LEU Chi-restraints excluded: chain D residue 856 LEU Chi-restraints excluded: chain D residue 859 TYR Chi-restraints excluded: chain D residue 866 GLN Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 869 LEU Chi-restraints excluded: chain D residue 874 CYS Chi-restraints excluded: chain D residue 876 LEU Chi-restraints excluded: chain D residue 879 VAL Chi-restraints excluded: chain D residue 881 CYS Chi-restraints excluded: chain D residue 885 PRO Chi-restraints excluded: chain D residue 887 LEU Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 897 ILE Chi-restraints excluded: chain D residue 898 ASP Chi-restraints excluded: chain D residue 906 LEU Chi-restraints excluded: chain D residue 912 VAL Chi-restraints excluded: chain D residue 919 LYS Chi-restraints excluded: chain D residue 922 ILE Chi-restraints excluded: chain D residue 924 SER Chi-restraints excluded: chain D residue 930 VAL Chi-restraints excluded: chain D residue 933 PHE Chi-restraints excluded: chain D residue 934 LEU Chi-restraints excluded: chain D residue 937 LEU Chi-restraints excluded: chain D residue 948 THR Chi-restraints excluded: chain D residue 951 LEU Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 953 ARG Chi-restraints excluded: chain D residue 955 ARG Chi-restraints excluded: chain D residue 961 SER Chi-restraints excluded: chain D residue 964 ARG Chi-restraints excluded: chain D residue 965 ARG Chi-restraints excluded: chain D residue 967 PHE Chi-restraints excluded: chain D residue 969 ARG Chi-restraints excluded: chain D residue 987 LEU Chi-restraints excluded: chain D residue 991 SER Chi-restraints excluded: chain D residue 1003 PRO Chi-restraints excluded: chain D residue 1012 VAL Chi-restraints excluded: chain D residue 1013 SER Chi-restraints excluded: chain D residue 1014 GLN Chi-restraints excluded: chain D residue 1020 VAL Chi-restraints excluded: chain D residue 1022 LEU Chi-restraints excluded: chain D residue 1025 VAL Chi-restraints excluded: chain D residue 1032 ASN Chi-restraints excluded: chain D residue 1036 VAL Chi-restraints excluded: chain D residue 1039 LEU Chi-restraints excluded: chain D residue 1042 MET Chi-restraints excluded: chain D residue 1045 TYR Chi-restraints excluded: chain D residue 1046 THR Chi-restraints excluded: chain D residue 1054 SER Chi-restraints excluded: chain D residue 1055 ASP Chi-restraints excluded: chain D residue 1056 LEU Chi-restraints excluded: chain D residue 1062 ARG Chi-restraints excluded: chain D residue 1066 ILE Chi-restraints excluded: chain D residue 1071 SER Chi-restraints excluded: chain D residue 1073 PRO Chi-restraints excluded: chain D residue 1082 ILE Chi-restraints excluded: chain D residue 1087 LEU Chi-restraints excluded: chain D residue 1115 LYS Chi-restraints excluded: chain D residue 1121 LEU Chi-restraints excluded: chain D residue 1123 THR Chi-restraints excluded: chain D residue 1126 SER Chi-restraints excluded: chain D residue 1129 LYS Chi-restraints excluded: chain D residue 1136 ARG Chi-restraints excluded: chain D residue 1138 ARG Chi-restraints excluded: chain D residue 1139 ASP Chi-restraints excluded: chain D residue 1147 ARG Chi-restraints excluded: chain D residue 1148 LEU Chi-restraints excluded: chain D residue 1149 LYS Chi-restraints excluded: chain D residue 1155 VAL Chi-restraints excluded: chain D residue 1162 LEU Chi-restraints excluded: chain D residue 1166 ARG Chi-restraints excluded: chain D residue 1169 GLU Chi-restraints excluded: chain D residue 1174 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 3.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1070 HIS ** B1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3214 r_free = 0.3214 target = 0.111013 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2968 r_free = 0.2968 target = 0.094402 restraints weight = 51172.442| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2934 r_free = 0.2934 target = 0.092700 restraints weight = 70636.544| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2942 r_free = 0.2942 target = 0.093393 restraints weight = 70916.444| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2946 r_free = 0.2946 target = 0.093734 restraints weight = 51776.679| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2948 r_free = 0.2948 target = 0.093888 restraints weight = 48938.686| |-----------------------------------------------------------------------------| r_work (final): 0.2956 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8567 moved from start: 0.9035 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.088 0.510 23979 Z= 3.873 Angle : 4.920 47.248 32877 Z= 2.331 Chirality : 0.268 1.687 4015 Planarity : 0.027 0.235 4062 Dihedral : 20.158 146.731 5244 Min Nonbonded Distance : 1.894 Molprobity Statistics. All-atom Clashscore : 87.74 Ramachandran Plot: Outliers : 3.29 % Allowed : 35.87 % Favored : 60.83 % Rotamer: Outliers : 35.13 % Allowed : 24.01 % Favored : 40.86 % Cbeta Deviations : 2.96 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.38 % Twisted General : 8.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -8.21 (0.08), residues: 2428 helix: -4.92 (0.05), residues: 1640 sheet: None (None), residues: 0 loop : -6.27 (0.13), residues: 788 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.047 0.004 ARG C1138 TYR 0.095 0.016 TYR D 968 PHE 0.144 0.018 PHE B 710 TRP 0.079 0.017 TRP A 680 HIS 0.051 0.011 HIS B 453 Details of bonding type rmsd covalent geometry : bond 0.08845 (23968) covalent geometry : angle 4.91492 (32860) SS BOND : bond 0.04210 ( 4) SS BOND : angle 4.64220 ( 8) hydrogen bonds : bond 0.21749 ( 1200) hydrogen bonds : angle 13.29362 ( 3552) Misc. bond : bond 0.01416 ( 4) link_NAG-ASN : bond 0.00419 ( 3) link_NAG-ASN : angle 14.00869 ( 9) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 796 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 619 poor density : 177 time to evaluate : 0.857 Fit side-chains REVERT: A 405 ARG cc_start: 0.8870 (OUTLIER) cc_final: 0.8525 (tpp-160) REVERT: A 459 ARG cc_start: 0.8840 (OUTLIER) cc_final: 0.7367 (mmt90) REVERT: A 563 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.9119 (tt) REVERT: A 584 ASN cc_start: 0.8859 (OUTLIER) cc_final: 0.8455 (m-40) REVERT: A 601 ARG cc_start: 0.6929 (OUTLIER) cc_final: 0.6355 (mtp180) REVERT: A 644 ARG cc_start: 0.9159 (OUTLIER) cc_final: 0.8362 (ptt-90) REVERT: A 675 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.9010 (mp) REVERT: A 684 MET cc_start: 0.9290 (OUTLIER) cc_final: 0.8177 (mpp) REVERT: A 706 ARG cc_start: 0.7811 (OUTLIER) cc_final: 0.7606 (tmt170) REVERT: A 773 PHE cc_start: 0.6621 (OUTLIER) cc_final: 0.5587 (m-10) REVERT: A 776 TRP cc_start: 0.6537 (OUTLIER) cc_final: 0.5818 (t-100) REVERT: A 799 ARG cc_start: 0.7602 (OUTLIER) cc_final: 0.7124 (tpp-160) REVERT: A 833 LEU cc_start: 0.5709 (OUTLIER) cc_final: 0.5498 (mt) REVERT: A 856 LEU cc_start: 0.8792 (OUTLIER) cc_final: 0.8401 (mp) REVERT: A 949 GLU cc_start: 0.9135 (OUTLIER) cc_final: 0.8641 (mp0) REVERT: A 967 PHE cc_start: 0.9224 (OUTLIER) cc_final: 0.8914 (m-10) REVERT: A 1014 GLN cc_start: 0.9226 (OUTLIER) cc_final: 0.8708 (pp30) REVERT: A 1032 ASN cc_start: 0.9479 (OUTLIER) cc_final: 0.8945 (t0) REVERT: A 1055 ASP cc_start: 0.9136 (OUTLIER) cc_final: 0.8612 (t0) REVERT: A 1059 LYS cc_start: 0.9437 (OUTLIER) cc_final: 0.8911 (mtmp) REVERT: A 1115 LYS cc_start: 0.7621 (OUTLIER) cc_final: 0.6728 (pttt) REVERT: A 1136 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.7944 (ttm-80) REVERT: A 1147 ARG cc_start: 0.9371 (OUTLIER) cc_final: 0.8279 (ttm170) REVERT: A 1169 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.7122 (tm-30) REVERT: B 459 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.7108 (mmt90) REVERT: B 563 LEU cc_start: 0.9482 (OUTLIER) cc_final: 0.9134 (tt) REVERT: B 601 ARG cc_start: 0.6877 (OUTLIER) cc_final: 0.6299 (mtp180) REVERT: B 644 ARG cc_start: 0.9161 (OUTLIER) cc_final: 0.8379 (ptt-90) REVERT: B 675 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.8998 (mp) REVERT: B 684 MET cc_start: 0.9280 (OUTLIER) cc_final: 0.8189 (mpp) REVERT: B 773 PHE cc_start: 0.6574 (OUTLIER) cc_final: 0.5575 (m-10) REVERT: B 776 TRP cc_start: 0.6527 (OUTLIER) cc_final: 0.5814 (t-100) REVERT: B 799 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.7242 (tpp-160) REVERT: B 833 LEU cc_start: 0.5761 (OUTLIER) cc_final: 0.5519 (mt) REVERT: B 856 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8443 (mm) REVERT: B 866 GLN cc_start: 0.8712 (OUTLIER) cc_final: 0.8301 (tt0) REVERT: B 949 GLU cc_start: 0.9040 (OUTLIER) cc_final: 0.7947 (mt-10) REVERT: B 955 ARG cc_start: 0.8623 (OUTLIER) cc_final: 0.7322 (tpm170) REVERT: B 964 ARG cc_start: 0.9440 (OUTLIER) cc_final: 0.8879 (ttm170) REVERT: B 967 PHE cc_start: 0.9241 (OUTLIER) cc_final: 0.8868 (m-10) REVERT: B 1014 GLN cc_start: 0.9229 (OUTLIER) cc_final: 0.8607 (pp30) REVERT: B 1055 ASP cc_start: 0.9144 (OUTLIER) cc_final: 0.8614 (t0) REVERT: B 1115 LYS cc_start: 0.7711 (OUTLIER) cc_final: 0.7199 (ptpt) REVERT: B 1136 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.7615 (ttm-80) REVERT: B 1147 ARG cc_start: 0.9366 (OUTLIER) cc_final: 0.8240 (ttm170) REVERT: C 459 ARG cc_start: 0.8847 (OUTLIER) cc_final: 0.7406 (mmt90) REVERT: C 563 LEU cc_start: 0.9457 (OUTLIER) cc_final: 0.9085 (tt) REVERT: C 584 ASN cc_start: 0.8766 (OUTLIER) cc_final: 0.8198 (m110) REVERT: C 601 ARG cc_start: 0.6918 (OUTLIER) cc_final: 0.6343 (mtp180) REVERT: C 644 ARG cc_start: 0.9181 (OUTLIER) cc_final: 0.8379 (ptt-90) REVERT: C 675 LEU cc_start: 0.9361 (OUTLIER) cc_final: 0.9023 (mp) REVERT: C 684 MET cc_start: 0.9251 (OUTLIER) cc_final: 0.8179 (mpp) REVERT: C 773 PHE cc_start: 0.6617 (OUTLIER) cc_final: 0.5613 (m-10) REVERT: C 776 TRP cc_start: 0.6675 (OUTLIER) cc_final: 0.5899 (t-100) REVERT: C 833 LEU cc_start: 0.5717 (OUTLIER) cc_final: 0.5455 (mt) REVERT: C 856 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8469 (mm) REVERT: C 955 ARG cc_start: 0.8800 (OUTLIER) cc_final: 0.7360 (tpm170) REVERT: C 964 ARG cc_start: 0.9402 (OUTLIER) cc_final: 0.8928 (ttm170) REVERT: C 967 PHE cc_start: 0.9194 (OUTLIER) cc_final: 0.8846 (m-10) REVERT: C 1014 GLN cc_start: 0.9090 (OUTLIER) cc_final: 0.8617 (pp30) REVERT: C 1032 ASN cc_start: 0.9399 (OUTLIER) cc_final: 0.9079 (t0) REVERT: C 1055 ASP cc_start: 0.9132 (OUTLIER) cc_final: 0.8604 (t0) REVERT: C 1115 LYS cc_start: 0.7624 (OUTLIER) cc_final: 0.6690 (pttt) REVERT: C 1136 ARG cc_start: 0.8618 (OUTLIER) cc_final: 0.7916 (ttm-80) REVERT: C 1147 ARG cc_start: 0.9372 (OUTLIER) cc_final: 0.8294 (ttm170) REVERT: D 459 ARG cc_start: 0.8839 (OUTLIER) cc_final: 0.7371 (mmt90) REVERT: D 563 LEU cc_start: 0.9466 (OUTLIER) cc_final: 0.9090 (tt) REVERT: D 584 ASN cc_start: 0.8774 (OUTLIER) cc_final: 0.8190 (m110) REVERT: D 601 ARG cc_start: 0.6983 (OUTLIER) cc_final: 0.6446 (mtp180) REVERT: D 644 ARG cc_start: 0.9182 (OUTLIER) cc_final: 0.8414 (ptt-90) REVERT: D 675 LEU cc_start: 0.9290 (OUTLIER) cc_final: 0.8980 (mp) REVERT: D 684 MET cc_start: 0.9251 (OUTLIER) cc_final: 0.8148 (mpp) REVERT: D 773 PHE cc_start: 0.6593 (OUTLIER) cc_final: 0.5611 (m-10) REVERT: D 776 TRP cc_start: 0.6662 (OUTLIER) cc_final: 0.5890 (t-100) REVERT: D 784 MET cc_start: 0.9203 (ttt) cc_final: 0.8619 (tmm) REVERT: D 833 LEU cc_start: 0.5667 (OUTLIER) cc_final: 0.5403 (mt) REVERT: D 856 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8447 (mm) REVERT: D 955 ARG cc_start: 0.8677 (OUTLIER) cc_final: 0.7270 (tpm170) REVERT: D 964 ARG cc_start: 0.9405 (OUTLIER) cc_final: 0.8944 (ttm170) REVERT: D 967 PHE cc_start: 0.9207 (OUTLIER) cc_final: 0.8995 (m-10) REVERT: D 1014 GLN cc_start: 0.9085 (OUTLIER) cc_final: 0.8649 (pp30) REVERT: D 1032 ASN cc_start: 0.9378 (OUTLIER) cc_final: 0.8919 (t0) REVERT: D 1055 ASP cc_start: 0.9171 (OUTLIER) cc_final: 0.8625 (t0) REVERT: D 1062 ARG cc_start: 0.9455 (OUTLIER) cc_final: 0.8632 (ttt90) REVERT: D 1115 LYS cc_start: 0.7718 (OUTLIER) cc_final: 0.7199 (ptpt) REVERT: D 1136 ARG cc_start: 0.8604 (OUTLIER) cc_final: 0.7941 (ttm-80) REVERT: D 1138 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.8487 (mmp80) REVERT: D 1147 ARG cc_start: 0.9388 (OUTLIER) cc_final: 0.8295 (ttm170) REVERT: D 1169 GLU cc_start: 0.8187 (OUTLIER) cc_final: 0.6794 (tm-30) outliers start: 619 outliers final: 490 residues processed: 734 average time/residue: 0.1884 time to fit residues: 211.1845 Evaluate side-chains 752 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 578 poor density : 174 time to evaluate : 0.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 405 ARG Chi-restraints excluded: chain A residue 408 ILE Chi-restraints excluded: chain A residue 411 SER Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain A residue 441 VAL Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 453 HIS Chi-restraints excluded: chain A residue 459 ARG Chi-restraints excluded: chain A residue 469 SER Chi-restraints excluded: chain A residue 471 SER Chi-restraints excluded: chain A residue 473 ILE Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 545 THR Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain A residue 563 LEU Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 568 LEU Chi-restraints excluded: chain A residue 581 MET Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 587 SER Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 601 ARG Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 605 ASP Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 636 VAL Chi-restraints excluded: chain A residue 643 LEU Chi-restraints excluded: chain A residue 644 ARG Chi-restraints excluded: chain A residue 649 TRP Chi-restraints excluded: chain A residue 653 THR Chi-restraints excluded: chain A residue 656 GLN Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 664 ARG Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 675 LEU Chi-restraints excluded: chain A residue 678 GLN Chi-restraints excluded: chain A residue 684 MET Chi-restraints excluded: chain A residue 686 SER Chi-restraints excluded: chain A residue 690 ILE Chi-restraints excluded: chain A residue 706 ARG Chi-restraints excluded: chain A residue 710 PHE Chi-restraints excluded: chain A residue 768 CYS Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 774 HIS Chi-restraints excluded: chain A residue 775 PHE Chi-restraints excluded: chain A residue 776 TRP Chi-restraints excluded: chain A residue 779 PRO Chi-restraints excluded: chain A residue 781 THR Chi-restraints excluded: chain A residue 782 ILE Chi-restraints excluded: chain A residue 786 ASN Chi-restraints excluded: chain A residue 788 VAL Chi-restraints excluded: chain A residue 789 SER Chi-restraints excluded: chain A residue 794 LEU Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 796 LEU Chi-restraints excluded: chain A residue 798 SER Chi-restraints excluded: chain A residue 799 ARG Chi-restraints excluded: chain A residue 803 VAL Chi-restraints excluded: chain A residue 817 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 854 GLN Chi-restraints excluded: chain A residue 856 LEU Chi-restraints excluded: chain A residue 859 TYR Chi-restraints excluded: chain A residue 866 GLN Chi-restraints excluded: chain A residue 867 CYS Chi-restraints excluded: chain A residue 869 LEU Chi-restraints excluded: chain A residue 874 CYS Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 879 VAL Chi-restraints excluded: chain A residue 881 CYS Chi-restraints excluded: chain A residue 885 PRO Chi-restraints excluded: chain A residue 887 LEU Chi-restraints excluded: chain A residue 890 LEU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 906 LEU Chi-restraints excluded: chain A residue 912 VAL Chi-restraints excluded: chain A residue 919 LYS Chi-restraints excluded: chain A residue 922 ILE Chi-restraints excluded: chain A residue 924 SER Chi-restraints excluded: chain A residue 930 VAL Chi-restraints excluded: chain A residue 933 PHE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 935 PHE Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 948 THR Chi-restraints excluded: chain A residue 949 GLU Chi-restraints excluded: chain A residue 951 LEU Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 953 ARG Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 957 SER Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 962 ILE Chi-restraints excluded: chain A residue 964 ARG Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain A residue 968 TYR Chi-restraints excluded: chain A residue 991 SER Chi-restraints excluded: chain A residue 1003 PRO Chi-restraints excluded: chain A residue 1012 VAL Chi-restraints excluded: chain A residue 1013 SER Chi-restraints excluded: chain A residue 1014 GLN Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1025 VAL Chi-restraints excluded: chain A residue 1032 ASN Chi-restraints excluded: chain A residue 1036 VAL Chi-restraints excluded: chain A residue 1039 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1045 TYR Chi-restraints excluded: chain A residue 1046 THR Chi-restraints excluded: chain A residue 1054 SER Chi-restraints excluded: chain A residue 1055 ASP Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1059 LYS Chi-restraints excluded: chain A residue 1066 ILE Chi-restraints excluded: chain A residue 1068 GLU Chi-restraints excluded: chain A residue 1071 SER Chi-restraints excluded: chain A residue 1073 PRO Chi-restraints excluded: chain A residue 1082 ILE Chi-restraints excluded: chain A residue 1087 LEU Chi-restraints excluded: chain A residue 1115 LYS Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1123 THR Chi-restraints excluded: chain A residue 1126 SER Chi-restraints excluded: chain A residue 1129 LYS Chi-restraints excluded: chain A residue 1136 ARG Chi-restraints excluded: chain A residue 1139 ASP Chi-restraints excluded: chain A residue 1147 ARG Chi-restraints excluded: chain A residue 1148 LEU Chi-restraints excluded: chain A residue 1149 LYS Chi-restraints excluded: chain A residue 1155 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1166 ARG Chi-restraints excluded: chain A residue 1169 GLU Chi-restraints excluded: chain A residue 1174 VAL Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 399 LEU Chi-restraints excluded: chain B residue 405 ARG Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 430 MET Chi-restraints excluded: chain B residue 441 VAL Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 453 HIS Chi-restraints excluded: chain B residue 459 ARG Chi-restraints excluded: chain B residue 469 SER Chi-restraints excluded: chain B residue 471 SER Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 477 LEU Chi-restraints excluded: chain B residue 533 PHE Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 545 THR Chi-restraints excluded: chain B residue 546 SER Chi-restraints excluded: chain B residue 563 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 581 MET Chi-restraints excluded: chain B residue 584 ASN Chi-restraints excluded: chain B residue 587 SER Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 601 ARG Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 GLU Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 624 VAL Chi-restraints excluded: chain B residue 634 SER Chi-restraints excluded: chain B residue 636 VAL Chi-restraints excluded: chain B residue 643 LEU Chi-restraints excluded: chain B residue 644 ARG Chi-restraints excluded: chain B residue 649 TRP Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 656 GLN Chi-restraints excluded: chain B residue 657 LEU Chi-restraints excluded: chain B residue 664 ARG Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 674 SER Chi-restraints excluded: chain B residue 675 LEU Chi-restraints excluded: chain B residue 678 GLN Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 690 ILE Chi-restraints excluded: chain B residue 710 PHE Chi-restraints excluded: chain B residue 768 CYS Chi-restraints excluded: chain B residue 773 PHE Chi-restraints excluded: chain B residue 774 HIS Chi-restraints excluded: chain B residue 775 PHE Chi-restraints excluded: chain B residue 776 TRP Chi-restraints excluded: chain B residue 779 PRO Chi-restraints excluded: chain B residue 781 THR Chi-restraints excluded: chain B residue 782 ILE Chi-restraints excluded: chain B residue 786 ASN Chi-restraints excluded: chain B residue 788 VAL Chi-restraints excluded: chain B residue 789 SER Chi-restraints excluded: chain B residue 794 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 796 LEU Chi-restraints excluded: chain B residue 798 SER Chi-restraints excluded: chain B residue 799 ARG Chi-restraints excluded: chain B residue 803 VAL Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 817 LEU Chi-restraints excluded: chain B residue 823 THR Chi-restraints excluded: chain B residue 829 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 859 TYR Chi-restraints excluded: chain B residue 866 GLN Chi-restraints excluded: chain B residue 867 CYS Chi-restraints excluded: chain B residue 869 LEU Chi-restraints excluded: chain B residue 874 CYS Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 879 VAL Chi-restraints excluded: chain B residue 881 CYS Chi-restraints excluded: chain B residue 887 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 897 ILE Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 906 LEU Chi-restraints excluded: chain B residue 912 VAL Chi-restraints excluded: chain B residue 919 LYS Chi-restraints excluded: chain B residue 922 ILE Chi-restraints excluded: chain B residue 924 SER Chi-restraints excluded: chain B residue 930 VAL Chi-restraints excluded: chain B residue 933 PHE Chi-restraints excluded: chain B residue 934 LEU Chi-restraints excluded: chain B residue 935 PHE Chi-restraints excluded: chain B residue 937 LEU Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 949 GLU Chi-restraints excluded: chain B residue 951 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 964 ARG Chi-restraints excluded: chain B residue 965 ARG Chi-restraints excluded: chain B residue 967 PHE Chi-restraints excluded: chain B residue 968 TYR Chi-restraints excluded: chain B residue 975 PHE Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 991 SER Chi-restraints excluded: chain B residue 994 SER Chi-restraints excluded: chain B residue 1003 PRO Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1013 SER Chi-restraints excluded: chain B residue 1014 GLN Chi-restraints excluded: chain B residue 1020 VAL Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1025 VAL Chi-restraints excluded: chain B residue 1036 VAL Chi-restraints excluded: chain B residue 1039 LEU Chi-restraints excluded: chain B residue 1042 MET Chi-restraints excluded: chain B residue 1045 TYR Chi-restraints excluded: chain B residue 1046 THR Chi-restraints excluded: chain B residue 1054 SER Chi-restraints excluded: chain B residue 1055 ASP Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1066 ILE Chi-restraints excluded: chain B residue 1068 GLU Chi-restraints excluded: chain B residue 1073 PRO Chi-restraints excluded: chain B residue 1082 ILE Chi-restraints excluded: chain B residue 1087 LEU Chi-restraints excluded: chain B residue 1115 LYS Chi-restraints excluded: chain B residue 1121 LEU Chi-restraints excluded: chain B residue 1123 THR Chi-restraints excluded: chain B residue 1126 SER Chi-restraints excluded: chain B residue 1129 LYS Chi-restraints excluded: chain B residue 1136 ARG Chi-restraints excluded: chain B residue 1139 ASP Chi-restraints excluded: chain B residue 1147 ARG Chi-restraints excluded: chain B residue 1148 LEU Chi-restraints excluded: chain B residue 1149 LYS Chi-restraints excluded: chain B residue 1155 VAL Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain B residue 1166 ARG Chi-restraints excluded: chain B residue 1169 GLU Chi-restraints excluded: chain B residue 1174 VAL Chi-restraints excluded: chain C residue 397 LEU Chi-restraints excluded: chain C residue 399 LEU Chi-restraints excluded: chain C residue 405 ARG Chi-restraints excluded: chain C residue 408 ILE Chi-restraints excluded: chain C residue 411 SER Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 430 MET Chi-restraints excluded: chain C residue 441 VAL Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 453 HIS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 469 SER Chi-restraints excluded: chain C residue 471 SER Chi-restraints excluded: chain C residue 473 ILE Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 540 LEU Chi-restraints excluded: chain C residue 545 THR Chi-restraints excluded: chain C residue 546 SER Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 564 LEU Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 574 MET Chi-restraints excluded: chain C residue 581 MET Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 587 SER Chi-restraints excluded: chain C residue 594 LEU Chi-restraints excluded: chain C residue 595 LEU Chi-restraints excluded: chain C residue 601 ARG Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 603 GLU Chi-restraints excluded: chain C residue 605 ASP Chi-restraints excluded: chain C residue 624 VAL Chi-restraints excluded: chain C residue 633 SER Chi-restraints excluded: chain C residue 634 SER Chi-restraints excluded: chain C residue 636 VAL Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 644 ARG Chi-restraints excluded: chain C residue 649 TRP Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 656 GLN Chi-restraints excluded: chain C residue 657 LEU Chi-restraints excluded: chain C residue 664 ARG Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 675 LEU Chi-restraints excluded: chain C residue 678 GLN Chi-restraints excluded: chain C residue 684 MET Chi-restraints excluded: chain C residue 690 ILE Chi-restraints excluded: chain C residue 710 PHE Chi-restraints excluded: chain C residue 768 CYS Chi-restraints excluded: chain C residue 773 PHE Chi-restraints excluded: chain C residue 774 HIS Chi-restraints excluded: chain C residue 775 PHE Chi-restraints excluded: chain C residue 776 TRP Chi-restraints excluded: chain C residue 779 PRO Chi-restraints excluded: chain C residue 781 THR Chi-restraints excluded: chain C residue 782 ILE Chi-restraints excluded: chain C residue 786 ASN Chi-restraints excluded: chain C residue 788 VAL Chi-restraints excluded: chain C residue 789 SER Chi-restraints excluded: chain C residue 794 LEU Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 798 SER Chi-restraints excluded: chain C residue 803 VAL Chi-restraints excluded: chain C residue 816 LEU Chi-restraints excluded: chain C residue 817 LEU Chi-restraints excluded: chain C residue 823 THR Chi-restraints excluded: chain C residue 829 LEU Chi-restraints excluded: chain C residue 833 LEU Chi-restraints excluded: chain C residue 856 LEU Chi-restraints excluded: chain C residue 859 TYR Chi-restraints excluded: chain C residue 866 GLN Chi-restraints excluded: chain C residue 867 CYS Chi-restraints excluded: chain C residue 869 LEU Chi-restraints excluded: chain C residue 874 CYS Chi-restraints excluded: chain C residue 876 LEU Chi-restraints excluded: chain C residue 879 VAL Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 895 LEU Chi-restraints excluded: chain C residue 898 ASP Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 906 LEU Chi-restraints excluded: chain C residue 912 VAL Chi-restraints excluded: chain C residue 919 LYS Chi-restraints excluded: chain C residue 922 ILE Chi-restraints excluded: chain C residue 924 SER Chi-restraints excluded: chain C residue 928 LYS Chi-restraints excluded: chain C residue 930 VAL Chi-restraints excluded: chain C residue 933 PHE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 935 PHE Chi-restraints excluded: chain C residue 937 LEU Chi-restraints excluded: chain C residue 948 THR Chi-restraints excluded: chain C residue 951 LEU Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 953 ARG Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 961 SER Chi-restraints excluded: chain C residue 964 ARG Chi-restraints excluded: chain C residue 965 ARG Chi-restraints excluded: chain C residue 967 PHE Chi-restraints excluded: chain C residue 968 TYR Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 991 SER Chi-restraints excluded: chain C residue 992 ASN Chi-restraints excluded: chain C residue 994 SER Chi-restraints excluded: chain C residue 1003 PRO Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1013 SER Chi-restraints excluded: chain C residue 1014 GLN Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1024 LEU Chi-restraints excluded: chain C residue 1025 VAL Chi-restraints excluded: chain C residue 1032 ASN Chi-restraints excluded: chain C residue 1036 VAL Chi-restraints excluded: chain C residue 1039 LEU Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1045 TYR Chi-restraints excluded: chain C residue 1046 THR Chi-restraints excluded: chain C residue 1049 LYS Chi-restraints excluded: chain C residue 1054 SER Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1066 ILE Chi-restraints excluded: chain C residue 1071 SER Chi-restraints excluded: chain C residue 1073 PRO Chi-restraints excluded: chain C residue 1082 ILE Chi-restraints excluded: chain C residue 1087 LEU Chi-restraints excluded: chain C residue 1115 LYS Chi-restraints excluded: chain C residue 1121 LEU Chi-restraints excluded: chain C residue 1123 THR Chi-restraints excluded: chain C residue 1126 SER Chi-restraints excluded: chain C residue 1129 LYS Chi-restraints excluded: chain C residue 1136 ARG Chi-restraints excluded: chain C residue 1138 ARG Chi-restraints excluded: chain C residue 1139 ASP Chi-restraints excluded: chain C residue 1147 ARG Chi-restraints excluded: chain C residue 1148 LEU Chi-restraints excluded: chain C residue 1149 LYS Chi-restraints excluded: chain C residue 1155 VAL Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain C residue 1166 ARG Chi-restraints excluded: chain C residue 1174 VAL Chi-restraints excluded: chain D residue 397 LEU Chi-restraints excluded: chain D residue 399 LEU Chi-restraints excluded: chain D residue 405 ARG Chi-restraints excluded: chain D residue 408 ILE Chi-restraints excluded: chain D residue 411 SER Chi-restraints excluded: chain D residue 413 LEU Chi-restraints excluded: chain D residue 430 MET Chi-restraints excluded: chain D residue 441 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 453 HIS Chi-restraints excluded: chain D residue 459 ARG Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain D residue 471 SER Chi-restraints excluded: chain D residue 473 ILE Chi-restraints excluded: chain D residue 477 LEU Chi-restraints excluded: chain D residue 533 PHE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 545 THR Chi-restraints excluded: chain D residue 546 SER Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 564 LEU Chi-restraints excluded: chain D residue 568 LEU Chi-restraints excluded: chain D residue 581 MET Chi-restraints excluded: chain D residue 584 ASN Chi-restraints excluded: chain D residue 587 SER Chi-restraints excluded: chain D residue 594 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 601 ARG Chi-restraints excluded: chain D residue 602 LEU Chi-restraints excluded: chain D residue 603 GLU Chi-restraints excluded: chain D residue 605 ASP Chi-restraints excluded: chain D residue 624 VAL Chi-restraints excluded: chain D residue 634 SER Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 643 LEU Chi-restraints excluded: chain D residue 644 ARG Chi-restraints excluded: chain D residue 649 TRP Chi-restraints excluded: chain D residue 653 THR Chi-restraints excluded: chain D residue 656 GLN Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 664 ARG Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 674 SER Chi-restraints excluded: chain D residue 675 LEU Chi-restraints excluded: chain D residue 678 GLN Chi-restraints excluded: chain D residue 684 MET Chi-restraints excluded: chain D residue 690 ILE Chi-restraints excluded: chain D residue 710 PHE Chi-restraints excluded: chain D residue 768 CYS Chi-restraints excluded: chain D residue 773 PHE Chi-restraints excluded: chain D residue 774 HIS Chi-restraints excluded: chain D residue 775 PHE Chi-restraints excluded: chain D residue 776 TRP Chi-restraints excluded: chain D residue 779 PRO Chi-restraints excluded: chain D residue 781 THR Chi-restraints excluded: chain D residue 782 ILE Chi-restraints excluded: chain D residue 786 ASN Chi-restraints excluded: chain D residue 788 VAL Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 794 LEU Chi-restraints excluded: chain D residue 795 LEU Chi-restraints excluded: chain D residue 796 LEU Chi-restraints excluded: chain D residue 798 SER Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 LEU Chi-restraints excluded: chain D residue 817 LEU Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 829 LEU Chi-restraints excluded: chain D residue 833 LEU Chi-restraints excluded: chain D residue 856 LEU Chi-restraints excluded: chain D residue 859 TYR Chi-restraints excluded: chain D residue 866 GLN Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 869 LEU Chi-restraints excluded: chain D residue 874 CYS Chi-restraints excluded: chain D residue 876 LEU Chi-restraints excluded: chain D residue 879 VAL Chi-restraints excluded: chain D residue 881 CYS Chi-restraints excluded: chain D residue 885 PRO Chi-restraints excluded: chain D residue 887 LEU Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 897 ILE Chi-restraints excluded: chain D residue 898 ASP Chi-restraints excluded: chain D residue 906 LEU Chi-restraints excluded: chain D residue 912 VAL Chi-restraints excluded: chain D residue 919 LYS Chi-restraints excluded: chain D residue 922 ILE Chi-restraints excluded: chain D residue 924 SER Chi-restraints excluded: chain D residue 930 VAL Chi-restraints excluded: chain D residue 933 PHE Chi-restraints excluded: chain D residue 934 LEU Chi-restraints excluded: chain D residue 937 LEU Chi-restraints excluded: chain D residue 948 THR Chi-restraints excluded: chain D residue 951 LEU Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 953 ARG Chi-restraints excluded: chain D residue 955 ARG Chi-restraints excluded: chain D residue 961 SER Chi-restraints excluded: chain D residue 964 ARG Chi-restraints excluded: chain D residue 965 ARG Chi-restraints excluded: chain D residue 967 PHE Chi-restraints excluded: chain D residue 969 ARG Chi-restraints excluded: chain D residue 987 LEU Chi-restraints excluded: chain D residue 990 HIS Chi-restraints excluded: chain D residue 991 SER Chi-restraints excluded: chain D residue 1003 PRO Chi-restraints excluded: chain D residue 1012 VAL Chi-restraints excluded: chain D residue 1013 SER Chi-restraints excluded: chain D residue 1014 GLN Chi-restraints excluded: chain D residue 1020 VAL Chi-restraints excluded: chain D residue 1022 LEU Chi-restraints excluded: chain D residue 1025 VAL Chi-restraints excluded: chain D residue 1032 ASN Chi-restraints excluded: chain D residue 1036 VAL Chi-restraints excluded: chain D residue 1039 LEU Chi-restraints excluded: chain D residue 1042 MET Chi-restraints excluded: chain D residue 1045 TYR Chi-restraints excluded: chain D residue 1046 THR Chi-restraints excluded: chain D residue 1054 SER Chi-restraints excluded: chain D residue 1055 ASP Chi-restraints excluded: chain D residue 1056 LEU Chi-restraints excluded: chain D residue 1062 ARG Chi-restraints excluded: chain D residue 1066 ILE Chi-restraints excluded: chain D residue 1071 SER Chi-restraints excluded: chain D residue 1073 PRO Chi-restraints excluded: chain D residue 1082 ILE Chi-restraints excluded: chain D residue 1087 LEU Chi-restraints excluded: chain D residue 1115 LYS Chi-restraints excluded: chain D residue 1121 LEU Chi-restraints excluded: chain D residue 1123 THR Chi-restraints excluded: chain D residue 1126 SER Chi-restraints excluded: chain D residue 1129 LYS Chi-restraints excluded: chain D residue 1136 ARG Chi-restraints excluded: chain D residue 1138 ARG Chi-restraints excluded: chain D residue 1139 ASP Chi-restraints excluded: chain D residue 1147 ARG Chi-restraints excluded: chain D residue 1148 LEU Chi-restraints excluded: chain D residue 1149 LYS Chi-restraints excluded: chain D residue 1155 VAL Chi-restraints excluded: chain D residue 1162 LEU Chi-restraints excluded: chain D residue 1166 ARG Chi-restraints excluded: chain D residue 1169 GLU Chi-restraints excluded: chain D residue 1174 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3211 r_free = 0.3211 target = 0.110912 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2966 r_free = 0.2966 target = 0.094283 restraints weight = 51039.800| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2930 r_free = 0.2930 target = 0.092490 restraints weight = 69767.695| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.2942 r_free = 0.2942 target = 0.093513 restraints weight = 72822.173| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2942 r_free = 0.2942 target = 0.093627 restraints weight = 50009.756| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2943 r_free = 0.2943 target = 0.093741 restraints weight = 46697.974| |-----------------------------------------------------------------------------| r_work (final): 0.2943 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8567 moved from start: 0.9049 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.088 0.511 23979 Z= 3.873 Angle : 4.921 48.765 32877 Z= 2.331 Chirality : 0.268 1.675 4015 Planarity : 0.027 0.235 4062 Dihedral : 20.189 147.300 5244 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 87.95 Ramachandran Plot: Outliers : 3.38 % Allowed : 36.04 % Favored : 60.58 % Rotamer: Outliers : 34.28 % Allowed : 24.52 % Favored : 41.20 % Cbeta Deviations : 2.96 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.38 % Twisted General : 8.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -8.22 (0.08), residues: 2428 helix: -4.92 (0.05), residues: 1640 sheet: None (None), residues: 0 loop : -6.27 (0.13), residues: 788 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.046 0.004 ARG C1138 TYR 0.105 0.017 TYR A 944 PHE 0.145 0.019 PHE B 710 TRP 0.079 0.017 TRP A 680 HIS 0.051 0.011 HIS B 453 Details of bonding type rmsd covalent geometry : bond 0.08845 (23968) covalent geometry : angle 4.91639 (32860) SS BOND : bond 0.03674 ( 4) SS BOND : angle 4.63661 ( 8) hydrogen bonds : bond 0.21757 ( 1200) hydrogen bonds : angle 13.29439 ( 3552) Misc. bond : bond 0.01575 ( 4) link_NAG-ASN : bond 0.00397 ( 3) link_NAG-ASN : angle 13.76963 ( 9) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4856 Ramachandran restraints generated. 2428 Oldfield, 0 Emsley, 2428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 779 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 604 poor density : 175 time to evaluate : 0.865 Fit side-chains REVERT: A 405 ARG cc_start: 0.8871 (OUTLIER) cc_final: 0.8520 (tpp-160) REVERT: A 459 ARG cc_start: 0.8846 (OUTLIER) cc_final: 0.7431 (mmt90) REVERT: A 563 LEU cc_start: 0.9485 (OUTLIER) cc_final: 0.9118 (tt) REVERT: A 584 ASN cc_start: 0.8859 (OUTLIER) cc_final: 0.8455 (m-40) REVERT: A 601 ARG cc_start: 0.6939 (OUTLIER) cc_final: 0.6369 (mtp180) REVERT: A 644 ARG cc_start: 0.9159 (OUTLIER) cc_final: 0.8360 (ptt-90) REVERT: A 675 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.9022 (mp) REVERT: A 684 MET cc_start: 0.9295 (OUTLIER) cc_final: 0.8180 (mpp) REVERT: A 773 PHE cc_start: 0.6623 (OUTLIER) cc_final: 0.5590 (m-10) REVERT: A 776 TRP cc_start: 0.6533 (OUTLIER) cc_final: 0.5805 (t-100) REVERT: A 799 ARG cc_start: 0.7605 (OUTLIER) cc_final: 0.7126 (tpp-160) REVERT: A 833 LEU cc_start: 0.5741 (OUTLIER) cc_final: 0.5515 (mt) REVERT: A 856 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8414 (mp) REVERT: A 949 GLU cc_start: 0.9143 (OUTLIER) cc_final: 0.8653 (mp0) REVERT: A 967 PHE cc_start: 0.9229 (OUTLIER) cc_final: 0.8923 (m-10) REVERT: A 1014 GLN cc_start: 0.9232 (OUTLIER) cc_final: 0.8715 (pp30) REVERT: A 1032 ASN cc_start: 0.9480 (OUTLIER) cc_final: 0.8948 (t0) REVERT: A 1055 ASP cc_start: 0.9141 (OUTLIER) cc_final: 0.8621 (t0) REVERT: A 1059 LYS cc_start: 0.9443 (OUTLIER) cc_final: 0.8910 (mtmp) REVERT: A 1115 LYS cc_start: 0.7620 (OUTLIER) cc_final: 0.6730 (pttt) REVERT: A 1136 ARG cc_start: 0.8645 (OUTLIER) cc_final: 0.7942 (ttm-80) REVERT: A 1147 ARG cc_start: 0.9368 (OUTLIER) cc_final: 0.8277 (ttm170) REVERT: A 1169 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.7118 (tm-30) REVERT: B 459 ARG cc_start: 0.8788 (OUTLIER) cc_final: 0.7025 (mmt90) REVERT: B 563 LEU cc_start: 0.9486 (OUTLIER) cc_final: 0.9130 (tt) REVERT: B 601 ARG cc_start: 0.6878 (OUTLIER) cc_final: 0.6286 (mtp180) REVERT: B 644 ARG cc_start: 0.9171 (OUTLIER) cc_final: 0.8381 (ptt-90) REVERT: B 675 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9006 (mp) REVERT: B 684 MET cc_start: 0.9283 (OUTLIER) cc_final: 0.8197 (mpp) REVERT: B 773 PHE cc_start: 0.6571 (OUTLIER) cc_final: 0.5573 (m-10) REVERT: B 776 TRP cc_start: 0.6528 (OUTLIER) cc_final: 0.5821 (t-100) REVERT: B 799 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.7233 (tpp-160) REVERT: B 833 LEU cc_start: 0.5778 (OUTLIER) cc_final: 0.5539 (mt) REVERT: B 856 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8438 (mm) REVERT: B 866 GLN cc_start: 0.8713 (OUTLIER) cc_final: 0.8287 (tt0) REVERT: B 949 GLU cc_start: 0.9059 (OUTLIER) cc_final: 0.7963 (mt-10) REVERT: B 955 ARG cc_start: 0.8620 (OUTLIER) cc_final: 0.7428 (tpm170) REVERT: B 964 ARG cc_start: 0.9439 (OUTLIER) cc_final: 0.8875 (ttm170) REVERT: B 967 PHE cc_start: 0.9237 (OUTLIER) cc_final: 0.8859 (m-10) REVERT: B 1014 GLN cc_start: 0.9221 (OUTLIER) cc_final: 0.8573 (pp30) REVERT: B 1055 ASP cc_start: 0.9152 (OUTLIER) cc_final: 0.8624 (t0) REVERT: B 1115 LYS cc_start: 0.7881 (OUTLIER) cc_final: 0.7410 (ptpt) REVERT: B 1136 ARG cc_start: 0.8733 (OUTLIER) cc_final: 0.7639 (ttm-80) REVERT: B 1147 ARG cc_start: 0.9363 (OUTLIER) cc_final: 0.8244 (ttm170) REVERT: C 459 ARG cc_start: 0.8847 (OUTLIER) cc_final: 0.7302 (mmt90) REVERT: C 563 LEU cc_start: 0.9463 (OUTLIER) cc_final: 0.9090 (tt) REVERT: C 584 ASN cc_start: 0.8767 (OUTLIER) cc_final: 0.8201 (m110) REVERT: C 601 ARG cc_start: 0.6916 (OUTLIER) cc_final: 0.6338 (mtp180) REVERT: C 644 ARG cc_start: 0.9183 (OUTLIER) cc_final: 0.8381 (ptt-90) REVERT: C 675 LEU cc_start: 0.9274 (OUTLIER) cc_final: 0.8948 (mp) REVERT: C 684 MET cc_start: 0.9252 (OUTLIER) cc_final: 0.8189 (mpp) REVERT: C 773 PHE cc_start: 0.6614 (OUTLIER) cc_final: 0.5608 (m-10) REVERT: C 776 TRP cc_start: 0.6671 (OUTLIER) cc_final: 0.5895 (t-100) REVERT: C 833 LEU cc_start: 0.5710 (OUTLIER) cc_final: 0.5448 (mt) REVERT: C 856 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8460 (mm) REVERT: C 955 ARG cc_start: 0.8805 (OUTLIER) cc_final: 0.7361 (tpm170) REVERT: C 964 ARG cc_start: 0.9401 (OUTLIER) cc_final: 0.8934 (ttm170) REVERT: C 967 PHE cc_start: 0.9204 (OUTLIER) cc_final: 0.8860 (m-10) REVERT: C 1014 GLN cc_start: 0.9096 (OUTLIER) cc_final: 0.8618 (pp30) REVERT: C 1032 ASN cc_start: 0.9384 (OUTLIER) cc_final: 0.9061 (t0) REVERT: C 1049 LYS cc_start: 0.8650 (OUTLIER) cc_final: 0.8421 (mtmt) REVERT: C 1055 ASP cc_start: 0.9158 (OUTLIER) cc_final: 0.8636 (t0) REVERT: C 1115 LYS cc_start: 0.7625 (OUTLIER) cc_final: 0.6693 (pttt) REVERT: C 1136 ARG cc_start: 0.8617 (OUTLIER) cc_final: 0.7931 (ttm-80) REVERT: C 1147 ARG cc_start: 0.9371 (OUTLIER) cc_final: 0.8293 (ttm170) REVERT: D 459 ARG cc_start: 0.8846 (OUTLIER) cc_final: 0.7314 (mmt90) REVERT: D 563 LEU cc_start: 0.9476 (OUTLIER) cc_final: 0.9092 (tt) REVERT: D 584 ASN cc_start: 0.8774 (OUTLIER) cc_final: 0.8188 (m110) REVERT: D 601 ARG cc_start: 0.6984 (OUTLIER) cc_final: 0.6446 (mtp180) REVERT: D 644 ARG cc_start: 0.9172 (OUTLIER) cc_final: 0.8406 (ptt-90) REVERT: D 675 LEU cc_start: 0.9306 (OUTLIER) cc_final: 0.8986 (mp) REVERT: D 684 MET cc_start: 0.9254 (OUTLIER) cc_final: 0.8154 (mpp) REVERT: D 773 PHE cc_start: 0.6593 (OUTLIER) cc_final: 0.5609 (m-10) REVERT: D 776 TRP cc_start: 0.6666 (OUTLIER) cc_final: 0.5893 (t-100) REVERT: D 784 MET cc_start: 0.9207 (ttt) cc_final: 0.8627 (tmm) REVERT: D 833 LEU cc_start: 0.5669 (OUTLIER) cc_final: 0.5400 (mt) REVERT: D 856 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8444 (mm) REVERT: D 955 ARG cc_start: 0.8678 (OUTLIER) cc_final: 0.7266 (tpm170) REVERT: D 964 ARG cc_start: 0.9401 (OUTLIER) cc_final: 0.8940 (ttm170) REVERT: D 967 PHE cc_start: 0.9210 (OUTLIER) cc_final: 0.8998 (m-10) REVERT: D 1014 GLN cc_start: 0.9092 (OUTLIER) cc_final: 0.8652 (pp30) REVERT: D 1032 ASN cc_start: 0.9396 (OUTLIER) cc_final: 0.8945 (t0) REVERT: D 1055 ASP cc_start: 0.9137 (OUTLIER) cc_final: 0.8598 (t0) REVERT: D 1062 ARG cc_start: 0.9469 (OUTLIER) cc_final: 0.8654 (ttt90) REVERT: D 1115 LYS cc_start: 0.7718 (OUTLIER) cc_final: 0.7198 (ptpt) REVERT: D 1136 ARG cc_start: 0.8602 (OUTLIER) cc_final: 0.7954 (ttm-80) REVERT: D 1138 ARG cc_start: 0.8786 (OUTLIER) cc_final: 0.8462 (mmp80) REVERT: D 1147 ARG cc_start: 0.9386 (OUTLIER) cc_final: 0.8295 (ttm170) REVERT: D 1169 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.6794 (tm-30) outliers start: 604 outliers final: 489 residues processed: 716 average time/residue: 0.1799 time to fit residues: 195.5543 Evaluate side-chains 751 residues out of total 2144 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 577 poor density : 174 time to evaluate : 0.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 405 ARG Chi-restraints excluded: chain A residue 408 ILE Chi-restraints excluded: chain A residue 411 SER Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain A residue 441 VAL Chi-restraints excluded: chain A residue 443 LEU Chi-restraints excluded: chain A residue 453 HIS Chi-restraints excluded: chain A residue 459 ARG Chi-restraints excluded: chain A residue 469 SER Chi-restraints excluded: chain A residue 471 SER Chi-restraints excluded: chain A residue 473 ILE Chi-restraints excluded: chain A residue 477 LEU Chi-restraints excluded: chain A residue 533 PHE Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 545 THR Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain A residue 563 LEU Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 568 LEU Chi-restraints excluded: chain A residue 581 MET Chi-restraints excluded: chain A residue 584 ASN Chi-restraints excluded: chain A residue 587 SER Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 601 ARG Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 605 ASP Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 636 VAL Chi-restraints excluded: chain A residue 643 LEU Chi-restraints excluded: chain A residue 644 ARG Chi-restraints excluded: chain A residue 649 TRP Chi-restraints excluded: chain A residue 653 THR Chi-restraints excluded: chain A residue 656 GLN Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 664 ARG Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 674 SER Chi-restraints excluded: chain A residue 675 LEU Chi-restraints excluded: chain A residue 678 GLN Chi-restraints excluded: chain A residue 684 MET Chi-restraints excluded: chain A residue 686 SER Chi-restraints excluded: chain A residue 690 ILE Chi-restraints excluded: chain A residue 710 PHE Chi-restraints excluded: chain A residue 768 CYS Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 774 HIS Chi-restraints excluded: chain A residue 775 PHE Chi-restraints excluded: chain A residue 776 TRP Chi-restraints excluded: chain A residue 779 PRO Chi-restraints excluded: chain A residue 781 THR Chi-restraints excluded: chain A residue 782 ILE Chi-restraints excluded: chain A residue 786 ASN Chi-restraints excluded: chain A residue 788 VAL Chi-restraints excluded: chain A residue 789 SER Chi-restraints excluded: chain A residue 794 LEU Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 796 LEU Chi-restraints excluded: chain A residue 798 SER Chi-restraints excluded: chain A residue 799 ARG Chi-restraints excluded: chain A residue 803 VAL Chi-restraints excluded: chain A residue 817 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 854 GLN Chi-restraints excluded: chain A residue 856 LEU Chi-restraints excluded: chain A residue 859 TYR Chi-restraints excluded: chain A residue 866 GLN Chi-restraints excluded: chain A residue 867 CYS Chi-restraints excluded: chain A residue 869 LEU Chi-restraints excluded: chain A residue 874 CYS Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 879 VAL Chi-restraints excluded: chain A residue 881 CYS Chi-restraints excluded: chain A residue 885 PRO Chi-restraints excluded: chain A residue 887 LEU Chi-restraints excluded: chain A residue 890 LEU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 906 LEU Chi-restraints excluded: chain A residue 912 VAL Chi-restraints excluded: chain A residue 919 LYS Chi-restraints excluded: chain A residue 922 ILE Chi-restraints excluded: chain A residue 924 SER Chi-restraints excluded: chain A residue 930 VAL Chi-restraints excluded: chain A residue 933 PHE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 935 PHE Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 948 THR Chi-restraints excluded: chain A residue 949 GLU Chi-restraints excluded: chain A residue 951 LEU Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 953 ARG Chi-restraints excluded: chain A residue 955 ARG Chi-restraints excluded: chain A residue 957 SER Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 962 ILE Chi-restraints excluded: chain A residue 964 ARG Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain A residue 968 TYR Chi-restraints excluded: chain A residue 991 SER Chi-restraints excluded: chain A residue 1003 PRO Chi-restraints excluded: chain A residue 1012 VAL Chi-restraints excluded: chain A residue 1013 SER Chi-restraints excluded: chain A residue 1014 GLN Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1025 VAL Chi-restraints excluded: chain A residue 1032 ASN Chi-restraints excluded: chain A residue 1036 VAL Chi-restraints excluded: chain A residue 1039 LEU Chi-restraints excluded: chain A residue 1042 MET Chi-restraints excluded: chain A residue 1045 TYR Chi-restraints excluded: chain A residue 1046 THR Chi-restraints excluded: chain A residue 1054 SER Chi-restraints excluded: chain A residue 1055 ASP Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1059 LYS Chi-restraints excluded: chain A residue 1066 ILE Chi-restraints excluded: chain A residue 1068 GLU Chi-restraints excluded: chain A residue 1071 SER Chi-restraints excluded: chain A residue 1073 PRO Chi-restraints excluded: chain A residue 1082 ILE Chi-restraints excluded: chain A residue 1087 LEU Chi-restraints excluded: chain A residue 1115 LYS Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1123 THR Chi-restraints excluded: chain A residue 1126 SER Chi-restraints excluded: chain A residue 1129 LYS Chi-restraints excluded: chain A residue 1136 ARG Chi-restraints excluded: chain A residue 1139 ASP Chi-restraints excluded: chain A residue 1147 ARG Chi-restraints excluded: chain A residue 1148 LEU Chi-restraints excluded: chain A residue 1149 LYS Chi-restraints excluded: chain A residue 1155 VAL Chi-restraints excluded: chain A residue 1162 LEU Chi-restraints excluded: chain A residue 1166 ARG Chi-restraints excluded: chain A residue 1169 GLU Chi-restraints excluded: chain A residue 1174 VAL Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 399 LEU Chi-restraints excluded: chain B residue 405 ARG Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 430 MET Chi-restraints excluded: chain B residue 441 VAL Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 453 HIS Chi-restraints excluded: chain B residue 459 ARG Chi-restraints excluded: chain B residue 469 SER Chi-restraints excluded: chain B residue 471 SER Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 477 LEU Chi-restraints excluded: chain B residue 533 PHE Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 545 THR Chi-restraints excluded: chain B residue 546 SER Chi-restraints excluded: chain B residue 563 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 581 MET Chi-restraints excluded: chain B residue 584 ASN Chi-restraints excluded: chain B residue 587 SER Chi-restraints excluded: chain B residue 595 LEU Chi-restraints excluded: chain B residue 601 ARG Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 GLU Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 624 VAL Chi-restraints excluded: chain B residue 634 SER Chi-restraints excluded: chain B residue 636 VAL Chi-restraints excluded: chain B residue 643 LEU Chi-restraints excluded: chain B residue 644 ARG Chi-restraints excluded: chain B residue 649 TRP Chi-restraints excluded: chain B residue 653 THR Chi-restraints excluded: chain B residue 656 GLN Chi-restraints excluded: chain B residue 657 LEU Chi-restraints excluded: chain B residue 664 ARG Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 674 SER Chi-restraints excluded: chain B residue 675 LEU Chi-restraints excluded: chain B residue 678 GLN Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 690 ILE Chi-restraints excluded: chain B residue 710 PHE Chi-restraints excluded: chain B residue 768 CYS Chi-restraints excluded: chain B residue 773 PHE Chi-restraints excluded: chain B residue 774 HIS Chi-restraints excluded: chain B residue 775 PHE Chi-restraints excluded: chain B residue 776 TRP Chi-restraints excluded: chain B residue 779 PRO Chi-restraints excluded: chain B residue 781 THR Chi-restraints excluded: chain B residue 782 ILE Chi-restraints excluded: chain B residue 786 ASN Chi-restraints excluded: chain B residue 788 VAL Chi-restraints excluded: chain B residue 789 SER Chi-restraints excluded: chain B residue 794 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 796 LEU Chi-restraints excluded: chain B residue 798 SER Chi-restraints excluded: chain B residue 799 ARG Chi-restraints excluded: chain B residue 803 VAL Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 817 LEU Chi-restraints excluded: chain B residue 823 THR Chi-restraints excluded: chain B residue 829 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 859 TYR Chi-restraints excluded: chain B residue 866 GLN Chi-restraints excluded: chain B residue 867 CYS Chi-restraints excluded: chain B residue 869 LEU Chi-restraints excluded: chain B residue 874 CYS Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 879 VAL Chi-restraints excluded: chain B residue 881 CYS Chi-restraints excluded: chain B residue 887 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 897 ILE Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 906 LEU Chi-restraints excluded: chain B residue 912 VAL Chi-restraints excluded: chain B residue 919 LYS Chi-restraints excluded: chain B residue 922 ILE Chi-restraints excluded: chain B residue 924 SER Chi-restraints excluded: chain B residue 930 VAL Chi-restraints excluded: chain B residue 933 PHE Chi-restraints excluded: chain B residue 934 LEU Chi-restraints excluded: chain B residue 935 PHE Chi-restraints excluded: chain B residue 937 LEU Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 949 GLU Chi-restraints excluded: chain B residue 951 LEU Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 955 ARG Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 964 ARG Chi-restraints excluded: chain B residue 965 ARG Chi-restraints excluded: chain B residue 967 PHE Chi-restraints excluded: chain B residue 968 TYR Chi-restraints excluded: chain B residue 975 PHE Chi-restraints excluded: chain B residue 987 LEU Chi-restraints excluded: chain B residue 991 SER Chi-restraints excluded: chain B residue 994 SER Chi-restraints excluded: chain B residue 1003 PRO Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1013 SER Chi-restraints excluded: chain B residue 1014 GLN Chi-restraints excluded: chain B residue 1020 VAL Chi-restraints excluded: chain B residue 1022 LEU Chi-restraints excluded: chain B residue 1025 VAL Chi-restraints excluded: chain B residue 1036 VAL Chi-restraints excluded: chain B residue 1039 LEU Chi-restraints excluded: chain B residue 1042 MET Chi-restraints excluded: chain B residue 1045 TYR Chi-restraints excluded: chain B residue 1046 THR Chi-restraints excluded: chain B residue 1054 SER Chi-restraints excluded: chain B residue 1055 ASP Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1066 ILE Chi-restraints excluded: chain B residue 1068 GLU Chi-restraints excluded: chain B residue 1073 PRO Chi-restraints excluded: chain B residue 1082 ILE Chi-restraints excluded: chain B residue 1087 LEU Chi-restraints excluded: chain B residue 1115 LYS Chi-restraints excluded: chain B residue 1121 LEU Chi-restraints excluded: chain B residue 1123 THR Chi-restraints excluded: chain B residue 1126 SER Chi-restraints excluded: chain B residue 1129 LYS Chi-restraints excluded: chain B residue 1136 ARG Chi-restraints excluded: chain B residue 1139 ASP Chi-restraints excluded: chain B residue 1147 ARG Chi-restraints excluded: chain B residue 1148 LEU Chi-restraints excluded: chain B residue 1149 LYS Chi-restraints excluded: chain B residue 1155 VAL Chi-restraints excluded: chain B residue 1162 LEU Chi-restraints excluded: chain B residue 1166 ARG Chi-restraints excluded: chain B residue 1169 GLU Chi-restraints excluded: chain B residue 1174 VAL Chi-restraints excluded: chain C residue 397 LEU Chi-restraints excluded: chain C residue 399 LEU Chi-restraints excluded: chain C residue 405 ARG Chi-restraints excluded: chain C residue 408 ILE Chi-restraints excluded: chain C residue 411 SER Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 430 MET Chi-restraints excluded: chain C residue 441 VAL Chi-restraints excluded: chain C residue 443 LEU Chi-restraints excluded: chain C residue 453 HIS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 469 SER Chi-restraints excluded: chain C residue 471 SER Chi-restraints excluded: chain C residue 473 ILE Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 533 PHE Chi-restraints excluded: chain C residue 540 LEU Chi-restraints excluded: chain C residue 545 THR Chi-restraints excluded: chain C residue 546 SER Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 564 LEU Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 574 MET Chi-restraints excluded: chain C residue 581 MET Chi-restraints excluded: chain C residue 584 ASN Chi-restraints excluded: chain C residue 587 SER Chi-restraints excluded: chain C residue 594 LEU Chi-restraints excluded: chain C residue 595 LEU Chi-restraints excluded: chain C residue 601 ARG Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 603 GLU Chi-restraints excluded: chain C residue 605 ASP Chi-restraints excluded: chain C residue 624 VAL Chi-restraints excluded: chain C residue 633 SER Chi-restraints excluded: chain C residue 634 SER Chi-restraints excluded: chain C residue 636 VAL Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 644 ARG Chi-restraints excluded: chain C residue 649 TRP Chi-restraints excluded: chain C residue 653 THR Chi-restraints excluded: chain C residue 656 GLN Chi-restraints excluded: chain C residue 657 LEU Chi-restraints excluded: chain C residue 664 ARG Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 674 SER Chi-restraints excluded: chain C residue 675 LEU Chi-restraints excluded: chain C residue 678 GLN Chi-restraints excluded: chain C residue 684 MET Chi-restraints excluded: chain C residue 690 ILE Chi-restraints excluded: chain C residue 710 PHE Chi-restraints excluded: chain C residue 768 CYS Chi-restraints excluded: chain C residue 773 PHE Chi-restraints excluded: chain C residue 774 HIS Chi-restraints excluded: chain C residue 775 PHE Chi-restraints excluded: chain C residue 776 TRP Chi-restraints excluded: chain C residue 779 PRO Chi-restraints excluded: chain C residue 781 THR Chi-restraints excluded: chain C residue 782 ILE Chi-restraints excluded: chain C residue 786 ASN Chi-restraints excluded: chain C residue 788 VAL Chi-restraints excluded: chain C residue 789 SER Chi-restraints excluded: chain C residue 794 LEU Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 798 SER Chi-restraints excluded: chain C residue 803 VAL Chi-restraints excluded: chain C residue 816 LEU Chi-restraints excluded: chain C residue 817 LEU Chi-restraints excluded: chain C residue 823 THR Chi-restraints excluded: chain C residue 829 LEU Chi-restraints excluded: chain C residue 833 LEU Chi-restraints excluded: chain C residue 856 LEU Chi-restraints excluded: chain C residue 859 TYR Chi-restraints excluded: chain C residue 866 GLN Chi-restraints excluded: chain C residue 867 CYS Chi-restraints excluded: chain C residue 869 LEU Chi-restraints excluded: chain C residue 874 CYS Chi-restraints excluded: chain C residue 876 LEU Chi-restraints excluded: chain C residue 879 VAL Chi-restraints excluded: chain C residue 887 LEU Chi-restraints excluded: chain C residue 895 LEU Chi-restraints excluded: chain C residue 897 ILE Chi-restraints excluded: chain C residue 898 ASP Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 906 LEU Chi-restraints excluded: chain C residue 912 VAL Chi-restraints excluded: chain C residue 919 LYS Chi-restraints excluded: chain C residue 922 ILE Chi-restraints excluded: chain C residue 924 SER Chi-restraints excluded: chain C residue 928 LYS Chi-restraints excluded: chain C residue 930 VAL Chi-restraints excluded: chain C residue 933 PHE Chi-restraints excluded: chain C residue 934 LEU Chi-restraints excluded: chain C residue 935 PHE Chi-restraints excluded: chain C residue 937 LEU Chi-restraints excluded: chain C residue 948 THR Chi-restraints excluded: chain C residue 951 LEU Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 953 ARG Chi-restraints excluded: chain C residue 955 ARG Chi-restraints excluded: chain C residue 961 SER Chi-restraints excluded: chain C residue 964 ARG Chi-restraints excluded: chain C residue 965 ARG Chi-restraints excluded: chain C residue 967 PHE Chi-restraints excluded: chain C residue 968 TYR Chi-restraints excluded: chain C residue 987 LEU Chi-restraints excluded: chain C residue 991 SER Chi-restraints excluded: chain C residue 992 ASN Chi-restraints excluded: chain C residue 994 SER Chi-restraints excluded: chain C residue 1003 PRO Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1013 SER Chi-restraints excluded: chain C residue 1014 GLN Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1024 LEU Chi-restraints excluded: chain C residue 1025 VAL Chi-restraints excluded: chain C residue 1032 ASN Chi-restraints excluded: chain C residue 1036 VAL Chi-restraints excluded: chain C residue 1039 LEU Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1045 TYR Chi-restraints excluded: chain C residue 1046 THR Chi-restraints excluded: chain C residue 1049 LYS Chi-restraints excluded: chain C residue 1054 SER Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1066 ILE Chi-restraints excluded: chain C residue 1071 SER Chi-restraints excluded: chain C residue 1073 PRO Chi-restraints excluded: chain C residue 1082 ILE Chi-restraints excluded: chain C residue 1087 LEU Chi-restraints excluded: chain C residue 1115 LYS Chi-restraints excluded: chain C residue 1121 LEU Chi-restraints excluded: chain C residue 1123 THR Chi-restraints excluded: chain C residue 1126 SER Chi-restraints excluded: chain C residue 1129 LYS Chi-restraints excluded: chain C residue 1136 ARG Chi-restraints excluded: chain C residue 1138 ARG Chi-restraints excluded: chain C residue 1139 ASP Chi-restraints excluded: chain C residue 1147 ARG Chi-restraints excluded: chain C residue 1148 LEU Chi-restraints excluded: chain C residue 1149 LYS Chi-restraints excluded: chain C residue 1155 VAL Chi-restraints excluded: chain C residue 1162 LEU Chi-restraints excluded: chain C residue 1166 ARG Chi-restraints excluded: chain C residue 1174 VAL Chi-restraints excluded: chain D residue 397 LEU Chi-restraints excluded: chain D residue 399 LEU Chi-restraints excluded: chain D residue 405 ARG Chi-restraints excluded: chain D residue 408 ILE Chi-restraints excluded: chain D residue 411 SER Chi-restraints excluded: chain D residue 413 LEU Chi-restraints excluded: chain D residue 430 MET Chi-restraints excluded: chain D residue 441 VAL Chi-restraints excluded: chain D residue 443 LEU Chi-restraints excluded: chain D residue 453 HIS Chi-restraints excluded: chain D residue 459 ARG Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain D residue 471 SER Chi-restraints excluded: chain D residue 473 ILE Chi-restraints excluded: chain D residue 477 LEU Chi-restraints excluded: chain D residue 533 PHE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 545 THR Chi-restraints excluded: chain D residue 546 SER Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 564 LEU Chi-restraints excluded: chain D residue 568 LEU Chi-restraints excluded: chain D residue 581 MET Chi-restraints excluded: chain D residue 584 ASN Chi-restraints excluded: chain D residue 587 SER Chi-restraints excluded: chain D residue 594 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 601 ARG Chi-restraints excluded: chain D residue 602 LEU Chi-restraints excluded: chain D residue 603 GLU Chi-restraints excluded: chain D residue 605 ASP Chi-restraints excluded: chain D residue 624 VAL Chi-restraints excluded: chain D residue 634 SER Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 643 LEU Chi-restraints excluded: chain D residue 644 ARG Chi-restraints excluded: chain D residue 649 TRP Chi-restraints excluded: chain D residue 653 THR Chi-restraints excluded: chain D residue 656 GLN Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 664 ARG Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 674 SER Chi-restraints excluded: chain D residue 675 LEU Chi-restraints excluded: chain D residue 678 GLN Chi-restraints excluded: chain D residue 684 MET Chi-restraints excluded: chain D residue 690 ILE Chi-restraints excluded: chain D residue 710 PHE Chi-restraints excluded: chain D residue 768 CYS Chi-restraints excluded: chain D residue 773 PHE Chi-restraints excluded: chain D residue 774 HIS Chi-restraints excluded: chain D residue 775 PHE Chi-restraints excluded: chain D residue 776 TRP Chi-restraints excluded: chain D residue 779 PRO Chi-restraints excluded: chain D residue 781 THR Chi-restraints excluded: chain D residue 782 ILE Chi-restraints excluded: chain D residue 786 ASN Chi-restraints excluded: chain D residue 788 VAL Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 794 LEU Chi-restraints excluded: chain D residue 795 LEU Chi-restraints excluded: chain D residue 796 LEU Chi-restraints excluded: chain D residue 798 SER Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 LEU Chi-restraints excluded: chain D residue 817 LEU Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 829 LEU Chi-restraints excluded: chain D residue 833 LEU Chi-restraints excluded: chain D residue 856 LEU Chi-restraints excluded: chain D residue 859 TYR Chi-restraints excluded: chain D residue 866 GLN Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 869 LEU Chi-restraints excluded: chain D residue 874 CYS Chi-restraints excluded: chain D residue 876 LEU Chi-restraints excluded: chain D residue 879 VAL Chi-restraints excluded: chain D residue 881 CYS Chi-restraints excluded: chain D residue 885 PRO Chi-restraints excluded: chain D residue 887 LEU Chi-restraints excluded: chain D residue 895 LEU Chi-restraints excluded: chain D residue 897 ILE Chi-restraints excluded: chain D residue 898 ASP Chi-restraints excluded: chain D residue 906 LEU Chi-restraints excluded: chain D residue 912 VAL Chi-restraints excluded: chain D residue 919 LYS Chi-restraints excluded: chain D residue 922 ILE Chi-restraints excluded: chain D residue 924 SER Chi-restraints excluded: chain D residue 930 VAL Chi-restraints excluded: chain D residue 933 PHE Chi-restraints excluded: chain D residue 934 LEU Chi-restraints excluded: chain D residue 937 LEU Chi-restraints excluded: chain D residue 948 THR Chi-restraints excluded: chain D residue 951 LEU Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 953 ARG Chi-restraints excluded: chain D residue 955 ARG Chi-restraints excluded: chain D residue 961 SER Chi-restraints excluded: chain D residue 964 ARG Chi-restraints excluded: chain D residue 965 ARG Chi-restraints excluded: chain D residue 967 PHE Chi-restraints excluded: chain D residue 969 ARG Chi-restraints excluded: chain D residue 987 LEU Chi-restraints excluded: chain D residue 991 SER Chi-restraints excluded: chain D residue 1003 PRO Chi-restraints excluded: chain D residue 1012 VAL Chi-restraints excluded: chain D residue 1013 SER Chi-restraints excluded: chain D residue 1014 GLN Chi-restraints excluded: chain D residue 1020 VAL Chi-restraints excluded: chain D residue 1022 LEU Chi-restraints excluded: chain D residue 1025 VAL Chi-restraints excluded: chain D residue 1032 ASN Chi-restraints excluded: chain D residue 1036 VAL Chi-restraints excluded: chain D residue 1039 LEU Chi-restraints excluded: chain D residue 1042 MET Chi-restraints excluded: chain D residue 1045 TYR Chi-restraints excluded: chain D residue 1046 THR Chi-restraints excluded: chain D residue 1054 SER Chi-restraints excluded: chain D residue 1055 ASP Chi-restraints excluded: chain D residue 1056 LEU Chi-restraints excluded: chain D residue 1062 ARG Chi-restraints excluded: chain D residue 1066 ILE Chi-restraints excluded: chain D residue 1071 SER Chi-restraints excluded: chain D residue 1073 PRO Chi-restraints excluded: chain D residue 1082 ILE Chi-restraints excluded: chain D residue 1087 LEU Chi-restraints excluded: chain D residue 1115 LYS Chi-restraints excluded: chain D residue 1121 LEU Chi-restraints excluded: chain D residue 1123 THR Chi-restraints excluded: chain D residue 1126 SER Chi-restraints excluded: chain D residue 1129 LYS Chi-restraints excluded: chain D residue 1136 ARG Chi-restraints excluded: chain D residue 1138 ARG Chi-restraints excluded: chain D residue 1139 ASP Chi-restraints excluded: chain D residue 1147 ARG Chi-restraints excluded: chain D residue 1148 LEU Chi-restraints excluded: chain D residue 1149 LYS Chi-restraints excluded: chain D residue 1155 VAL Chi-restraints excluded: chain D residue 1162 LEU Chi-restraints excluded: chain D residue 1166 ARG Chi-restraints excluded: chain D residue 1169 GLU Chi-restraints excluded: chain D residue 1174 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 0 random chunks: chunk None optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 669 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3210 r_free = 0.3210 target = 0.110844 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2969 r_free = 0.2969 target = 0.094453 restraints weight = 51054.225| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2932 r_free = 0.2932 target = 0.092590 restraints weight = 71155.493| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.2943 r_free = 0.2943 target = 0.093541 restraints weight = 73066.098| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.2943 r_free = 0.2943 target = 0.093614 restraints weight = 50715.298| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.093787 restraints weight = 48719.346| |-----------------------------------------------------------------------------| r_work (final): 0.2948 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8566 moved from start: 0.9055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.088 0.510 23979 Z= 3.873 Angle : 4.917 47.490 32877 Z= 2.331 Chirality : 0.268 1.663 4015 Planarity : 0.027 0.235 4062 Dihedral : 20.190 147.439 5244 Min Nonbonded Distance : 1.895 Molprobity Statistics. All-atom Clashscore : 88.48 Ramachandran Plot: Outliers : 3.46 % Allowed : 35.87 % Favored : 60.67 % Rotamer: Outliers : 34.28 % Allowed : 24.74 % Favored : 40.98 % Cbeta Deviations : 2.93 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.38 % Twisted General : 8.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -8.22 (0.08), residues: 2428 helix: -4.93 (0.05), residues: 1640 sheet: None (None), residues: 0 loop : -6.26 (0.13), residues: 788 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.046 0.004 ARG D1138 TYR 0.095 0.016 TYR D 968 PHE 0.151 0.018 PHE A1027 TRP 0.079 0.017 TRP A 680 HIS 0.051 0.011 HIS B 453 Details of bonding type rmsd covalent geometry : bond 0.08847 (23968) covalent geometry : angle 4.91255 (32860) SS BOND : bond 0.04200 ( 4) SS BOND : angle 5.23064 ( 8) hydrogen bonds : bond 0.21752 ( 1200) hydrogen bonds : angle 13.29577 ( 3552) Misc. bond : bond 0.01204 ( 4) link_NAG-ASN : bond 0.00452 ( 3) link_NAG-ASN : angle 13.59859 ( 9) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6792.90 seconds wall clock time: 116 minutes 54.19 seconds (7014.19 seconds total)