Starting phenix.real_space_refine on Sat Jul 4 04:19:07 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9k1w_61982/07_2026/9k1w_61982.cif Found real_map, /net/cci-nas-00/data/ceres_data/9k1w_61982/07_2026/9k1w_61982.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9k1w_61982/07_2026/9k1w_61982.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9k1w_61982/07_2026/9k1w_61982.map" model { file = "/net/cci-nas-00/data/ceres_data/9k1w_61982/07_2026/9k1w_61982.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9k1w_61982/07_2026/9k1w_61982.cif" } resolution = 3.5 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= 0.009 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 3 6.06 5 P 34 5.49 5 S 102 5.16 5 C 11124 2.51 5 N 3031 2.21 5 O 3385 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 22 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 17679 Number of models: 1 Model: "" Number of chains: 7 Chain: "C" Number of atoms: 6422 Number of conformers: 1 Conformer: "" Number of residues, atoms: 808, 6422 Classifications: {'peptide': 808} Link IDs: {'PTRANS': 34, 'TRANS': 773} Chain: "D" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 795 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 4, 'TRANS': 98} Chain: "A" Number of atoms: 9158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1168, 9158 Classifications: {'peptide': 1168} Link IDs: {'PTRANS': 60, 'TRANS': 1107} Chain breaks: 5 Chain: "B" Number of atoms: 584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 584 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 3, 'TRANS': 67} Chain: "G" Number of atoms: 461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 461 Classifications: {'RNA': 22} Modifications used: {'rna2p_pur': 2, 'rna2p_pyr': 2, 'rna3p_pur': 7, 'rna3p_pyr': 11} Link IDs: {'rna2p': 4, 'rna3p': 17} Chain: "H" Number of atoms: 256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 256 Classifications: {'RNA': 12} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5, 'rna3p_pyr': 6} Link IDs: {'rna2p': 1, 'rna3p': 10} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 6591 SG CYS D 23 91.957 58.732 41.908 1.00 36.05 S ATOM 6615 SG CYS D 26 89.230 56.347 43.060 1.00 37.82 S ATOM 6862 SG CYS D 58 90.891 58.120 45.746 1.00 30.78 S ATOM 6883 SG CYS D 61 93.070 55.799 43.866 1.00 30.12 S ATOM 6504 SG CYS D 11 92.231 53.752 60.570 1.00 27.30 S ATOM 6767 SG CYS D 46 91.871 57.551 61.567 1.00 27.18 S ATOM 6790 SG CYS D 49 93.384 56.568 58.288 1.00 34.69 S ATOM 7061 SG CYS D 85 89.643 55.871 59.025 1.00 24.43 S ATOM 6642 SG CYS D 30 79.484 52.823 48.658 1.00 32.28 S ATOM 6663 SG CYS D 33 77.529 49.493 49.082 1.00 29.48 S ATOM 6958 SG CYS D 72 75.703 52.782 48.701 1.00 22.88 S ATOM 6982 SG CYS D 75 77.572 51.986 51.888 1.00 23.99 S Time building chain proxies: 3.63, per 1000 atoms: 0.21 Number of scatterers: 17679 At special positions: 0 Unit cell: (144.1, 129.8, 144.1, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 3 29.99 S 102 16.00 P 34 15.00 O 3385 8.00 N 3031 7.00 C 11124 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.55 Conformation dependent library (CDL) restraints added in 710.5 milliseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 201 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 61 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 58 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 26 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 23 " pdb=" ZN D 202 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 85 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 49 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 11 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 46 " pdb=" ZN D 203 " pdb="ZN ZN D 203 " - pdb=" SG CYS D 72 " pdb="ZN ZN D 203 " - pdb=" SG CYS D 75 " pdb="ZN ZN D 203 " - pdb=" SG CYS D 33 " pdb="ZN ZN D 203 " - pdb=" SG CYS D 30 " Number of angles added : 18 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4026 Finding SS restraints... Secondary structure from input PDB file: 80 helices and 30 sheets defined 39.2% alpha, 18.0% beta 9 base pairs and 12 stacking pairs defined. Time for finding SS restraints: 1.93 Creating SS restraints... Processing helix chain 'C' and resid 497 through 506 Processing helix chain 'C' and resid 508 through 516 Processing helix chain 'C' and resid 517 through 520 Processing helix chain 'C' and resid 522 through 527 removed outlier: 4.120A pdb=" N PHE C 526 " --> pdb=" O LYS C 522 " (cutoff:3.500A) Processing helix chain 'C' and resid 529 through 540 Proline residue: C 537 - end of helix Processing helix chain 'C' and resid 545 through 560 removed outlier: 3.785A pdb=" N HIS C 550 " --> pdb=" O ASP C 546 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LEU C 551 " --> pdb=" O GLN C 547 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N VAL C 555 " --> pdb=" O LEU C 551 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ILE C 556 " --> pdb=" O LEU C 552 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ASP C 557 " --> pdb=" O VAL C 553 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARG C 558 " --> pdb=" O LYS C 554 " (cutoff:3.500A) Processing helix chain 'C' and resid 561 through 563 No H-bonds generated for 'chain 'C' and resid 561 through 563' Processing helix chain 'C' and resid 570 through 576 Processing helix chain 'C' and resid 580 through 584 removed outlier: 3.571A pdb=" N ILE C 583 " --> pdb=" O PRO C 580 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP C 584 " --> pdb=" O LEU C 581 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 580 through 584' Processing helix chain 'C' and resid 586 through 603 removed outlier: 3.585A pdb=" N ARG C 590 " --> pdb=" O ASP C 586 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N VAL C 591 " --> pdb=" O TYR C 587 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLY C 593 " --> pdb=" O ALA C 589 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ILE C 596 " --> pdb=" O GLU C 592 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER C 598 " --> pdb=" O ARG C 594 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ASN C 599 " --> pdb=" O GLU C 595 " (cutoff:3.500A) Processing helix chain 'C' and resid 605 through 614 removed outlier: 3.725A pdb=" N MET C 609 " --> pdb=" O GLY C 605 " (cutoff:3.500A) Processing helix chain 'C' and resid 615 through 617 No H-bonds generated for 'chain 'C' and resid 615 through 617' Processing helix chain 'C' and resid 621 through 638 removed outlier: 4.289A pdb=" N ALA C 629 " --> pdb=" O ARG C 625 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ARG C 630 " --> pdb=" O ASN C 626 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL C 635 " --> pdb=" O ALA C 631 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ALA C 638 " --> pdb=" O VAL C 634 " (cutoff:3.500A) Processing helix chain 'C' and resid 641 through 643 No H-bonds generated for 'chain 'C' and resid 641 through 643' Processing helix chain 'C' and resid 644 through 652 removed outlier: 4.162A pdb=" N ALA C 650 " --> pdb=" O PRO C 646 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL C 651 " --> pdb=" O PHE C 647 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N CYS C 652 " --> pdb=" O LEU C 648 " (cutoff:3.500A) Processing helix chain 'C' and resid 657 through 676 removed outlier: 4.363A pdb=" N ARG C 661 " --> pdb=" O SER C 657 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLY C 676 " --> pdb=" O ALA C 672 " (cutoff:3.500A) Processing helix chain 'C' and resid 677 through 682 Proline residue: C 681 - end of helix Processing helix chain 'C' and resid 683 through 691 removed outlier: 3.646A pdb=" N GLU C 688 " --> pdb=" O ARG C 684 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE C 689 " --> pdb=" O SER C 685 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ILE C 690 " --> pdb=" O LEU C 686 " (cutoff:3.500A) Processing helix chain 'C' and resid 692 through 696 removed outlier: 3.926A pdb=" N VAL C 695 " --> pdb=" O HIS C 692 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ASP C 696 " --> pdb=" O GLY C 693 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 692 through 696' Processing helix chain 'C' and resid 701 through 716 Processing helix chain 'C' and resid 727 through 733 Processing helix chain 'C' and resid 740 through 757 removed outlier: 3.796A pdb=" N ALA C 744 " --> pdb=" O GLY C 740 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA C 745 " --> pdb=" O LYS C 741 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N TYR C 752 " --> pdb=" O LYS C 748 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N LEU C 753 " --> pdb=" O ALA C 749 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILE C 754 " --> pdb=" O ILE C 750 " (cutoff:3.500A) Proline residue: C 755 - end of helix Processing helix chain 'C' and resid 760 through 776 removed outlier: 4.062A pdb=" N ARG C 767 " --> pdb=" O ASN C 763 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N GLU C 768 " --> pdb=" O TYR C 764 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N VAL C 769 " --> pdb=" O TYR C 765 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU C 771 " --> pdb=" O ARG C 767 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N ILE C 772 " --> pdb=" O GLU C 768 " (cutoff:3.500A) Processing helix chain 'C' and resid 782 through 797 removed outlier: 3.642A pdb=" N ILE C 787 " --> pdb=" O GLU C 783 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N LEU C 789 " --> pdb=" O LYS C 785 " (cutoff:3.500A) Processing helix chain 'C' and resid 803 through 810 Processing helix chain 'C' and resid 810 through 818 removed outlier: 3.948A pdb=" N LYS C 816 " --> pdb=" O PRO C 812 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N HIS C 817 " --> pdb=" O PRO C 813 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N PHE C 818 " --> pdb=" O PHE C 814 " (cutoff:3.500A) Processing helix chain 'C' and resid 822 through 825 Processing helix chain 'C' and resid 826 through 845 removed outlier: 4.187A pdb=" N VAL C 838 " --> pdb=" O VAL C 834 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU C 839 " --> pdb=" O ASP C 835 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N LEU C 840 " --> pdb=" O THR C 836 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ALA C 841 " --> pdb=" O THR C 837 " (cutoff:3.500A) Processing helix chain 'C' and resid 845 through 855 removed outlier: 3.901A pdb=" N ILE C 849 " --> pdb=" O GLY C 845 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N ARG C 852 " --> pdb=" O GLU C 848 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ILE C 853 " --> pdb=" O ILE C 849 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ASP C 855 " --> pdb=" O SER C 851 " (cutoff:3.500A) Processing helix chain 'C' and resid 861 through 879 removed outlier: 3.836A pdb=" N ARG C 865 " --> pdb=" O ALA C 861 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU C 870 " --> pdb=" O LYS C 866 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N THR C 871 " --> pdb=" O MET C 867 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU C 879 " --> pdb=" O ILE C 875 " (cutoff:3.500A) Processing helix chain 'C' and resid 885 through 902 Processing helix chain 'C' and resid 909 through 922 Processing helix chain 'C' and resid 923 through 927 removed outlier: 3.985A pdb=" N LYS C 926 " --> pdb=" O LYS C 923 " (cutoff:3.500A) Proline residue: C 927 - end of helix No H-bonds generated for 'chain 'C' and resid 923 through 927' Processing helix chain 'C' and resid 928 through 941 Processing helix chain 'C' and resid 947 through 965 removed outlier: 5.080A pdb=" N VAL C 960 " --> pdb=" O SER C 956 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N VAL C 961 " --> pdb=" O ARG C 957 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N MET C 962 " --> pdb=" O THR C 958 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LYS C 963 " --> pdb=" O ALA C 959 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N THR C 964 " --> pdb=" O VAL C 960 " (cutoff:3.500A) Processing helix chain 'C' and resid 967 through 980 removed outlier: 4.241A pdb=" N GLU C 980 " --> pdb=" O VAL C 976 " (cutoff:3.500A) Processing helix chain 'C' and resid 981 through 984 Processing helix chain 'C' and resid 986 through 1004 Processing helix chain 'C' and resid 1005 through 1009 removed outlier: 3.688A pdb=" N LYS C1008 " --> pdb=" O GLY C1005 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N MET C1009 " --> pdb=" O MET C1006 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1005 through 1009' Processing helix chain 'C' and resid 1012 through 1015 Processing helix chain 'C' and resid 1016 through 1021 Processing helix chain 'C' and resid 1022 through 1024 No H-bonds generated for 'chain 'C' and resid 1022 through 1024' Processing helix chain 'C' and resid 1028 through 1046 removed outlier: 3.647A pdb=" N GLN C1032 " --> pdb=" O HIS C1028 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ASP C1037 " --> pdb=" O GLU C1033 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LEU C1038 " --> pdb=" O ASN C1034 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ARG C1045 " --> pdb=" O ARG C1041 " (cutoff:3.500A) Processing helix chain 'C' and resid 1054 through 1063 removed outlier: 3.641A pdb=" N ILE C1058 " --> pdb=" O GLU C1054 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU C1063 " --> pdb=" O CYS C1059 " (cutoff:3.500A) Processing helix chain 'C' and resid 1064 through 1068 removed outlier: 3.652A pdb=" N LYS C1067 " --> pdb=" O GLU C1064 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA C1068 " --> pdb=" O LEU C1065 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1064 through 1068' Processing helix chain 'C' and resid 1070 through 1089 removed outlier: 3.757A pdb=" N ARG C1074 " --> pdb=" O LYS C1070 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ASN C1079 " --> pdb=" O ARG C1075 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N PHE C1081 " --> pdb=" O THR C1077 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY C1082 " --> pdb=" O VAL C1078 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LYS C1086 " --> pdb=" O GLY C1082 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ALA C1087 " --> pdb=" O TYR C1083 " (cutoff:3.500A) Processing helix chain 'C' and resid 1091 through 1100 removed outlier: 3.522A pdb=" N ASN C1100 " --> pdb=" O THR C1096 " (cutoff:3.500A) Processing helix chain 'C' and resid 1105 through 1124 removed outlier: 3.813A pdb=" N CYS C1111 " --> pdb=" O GLN C1107 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N CYS C1123 " --> pdb=" O VAL C1119 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER C1124 " --> pdb=" O ALA C1120 " (cutoff:3.500A) Processing helix chain 'C' and resid 1128 through 1135 removed outlier: 3.631A pdb=" N GLU C1135 " --> pdb=" O ALA C1131 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1159 removed outlier: 3.543A pdb=" N VAL C1147 " --> pdb=" O VAL C1143 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU C1148 " --> pdb=" O GLN C1144 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER C1152 " --> pdb=" O LEU C1148 " (cutoff:3.500A) Processing helix chain 'C' and resid 1160 through 1164 removed outlier: 4.123A pdb=" N LYS C1163 " --> pdb=" O GLU C1160 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASP C1164 " --> pdb=" O MET C1161 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1160 through 1164' Processing helix chain 'C' and resid 1165 through 1177 removed outlier: 3.969A pdb=" N VAL C1169 " --> pdb=" O TYR C1165 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N THR C1170 " --> pdb=" O ILE C1166 " (cutoff:3.500A) Proline residue: C1171 - end of helix removed outlier: 5.430A pdb=" N ASP C1175 " --> pdb=" O PRO C1171 " (cutoff:3.500A) Processing helix chain 'C' and resid 1181 through 1199 removed outlier: 3.842A pdb=" N ARG C1185 " --> pdb=" O ASP C1181 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA C1190 " --> pdb=" O GLN C1186 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL C1199 " --> pdb=" O MET C1195 " (cutoff:3.500A) Processing helix chain 'C' and resid 1204 through 1216 removed outlier: 3.977A pdb=" N LEU C1208 " --> pdb=" O CYS C1204 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N HIS C1210 " --> pdb=" O ASP C1206 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASN C1213 " --> pdb=" O ASN C1209 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N TYR C1214 " --> pdb=" O HIS C1210 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N VAL C1215 " --> pdb=" O LEU C1211 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N TRP C1216 " --> pdb=" O LEU C1212 " (cutoff:3.500A) Processing helix chain 'C' and resid 1217 through 1220 removed outlier: 4.148A pdb=" N PHE C1220 " --> pdb=" O PRO C1217 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1217 through 1220' Processing helix chain 'C' and resid 1223 through 1242 removed outlier: 3.704A pdb=" N VAL C1239 " --> pdb=" O GLU C1235 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ALA C1240 " --> pdb=" O GLY C1236 " (cutoff:3.500A) Processing helix chain 'C' and resid 1242 through 1251 removed outlier: 3.711A pdb=" N MET C1246 " --> pdb=" O GLY C1242 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLN C1248 " --> pdb=" O CYS C1244 " (cutoff:3.500A) Processing helix chain 'C' and resid 1252 through 1254 No H-bonds generated for 'chain 'C' and resid 1252 through 1254' Processing helix chain 'C' and resid 1259 through 1275 removed outlier: 3.893A pdb=" N GLY C1275 " --> pdb=" O SER C1271 " (cutoff:3.500A) Processing helix chain 'C' and resid 1277 through 1281 Processing helix chain 'C' and resid 1297 through 1302 removed outlier: 4.033A pdb=" N TYR C1302 " --> pdb=" O GLU C1299 " (cutoff:3.500A) Processing helix chain 'D' and resid 46 through 50 Processing helix chain 'D' and resid 51 through 55 Processing helix chain 'D' and resid 73 through 78 Processing helix chain 'D' and resid 97 through 104 removed outlier: 4.283A pdb=" N LYS D 104 " --> pdb=" O TYR D 100 " (cutoff:3.500A) Processing helix chain 'A' and resid 190 through 194 removed outlier: 3.516A pdb=" N ASN A 194 " --> pdb=" O GLU A 191 " (cutoff:3.500A) Processing helix chain 'A' and resid 429 through 433 removed outlier: 4.269A pdb=" N ARG A 432 " --> pdb=" O ARG A 429 " (cutoff:3.500A) Processing helix chain 'A' and resid 620 through 624 removed outlier: 3.643A pdb=" N CYS A 624 " --> pdb=" O PRO A 621 " (cutoff:3.500A) Processing helix chain 'A' and resid 808 through 823 removed outlier: 3.846A pdb=" N ALA A 813 " --> pdb=" O GLU A 809 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU A 821 " --> pdb=" O GLN A 817 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLU A 822 " --> pdb=" O GLN A 818 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N MET A 823 " --> pdb=" O MET A 819 " (cutoff:3.500A) Processing helix chain 'A' and resid 837 through 844 removed outlier: 3.607A pdb=" N ALA A 841 " --> pdb=" O GLU A 837 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ASN A 844 " --> pdb=" O ALA A 840 " (cutoff:3.500A) Processing helix chain 'A' and resid 1135 through 1152 removed outlier: 3.912A pdb=" N ASP A1139 " --> pdb=" O HIS A1135 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N PHE A1140 " --> pdb=" O GLU A1136 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N SER A1150 " --> pdb=" O MET A1146 " (cutoff:3.500A) Processing helix chain 'A' and resid 1159 through 1165 Processing helix chain 'A' and resid 1176 through 1181 Processing helix chain 'A' and resid 1182 through 1184 No H-bonds generated for 'chain 'A' and resid 1182 through 1184' Processing helix chain 'A' and resid 1186 through 1196 removed outlier: 4.227A pdb=" N GLU A1196 " --> pdb=" O ASN A1192 " (cutoff:3.500A) Processing helix chain 'A' and resid 1200 through 1216 removed outlier: 3.572A pdb=" N LYS A1207 " --> pdb=" O GLU A1203 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ARG A1212 " --> pdb=" O LEU A1208 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N TYR A1215 " --> pdb=" O ILE A1211 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA A1216 " --> pdb=" O ARG A1212 " (cutoff:3.500A) Processing helix chain 'B' and resid 12 through 17 removed outlier: 3.700A pdb=" N LYS B 17 " --> pdb=" O HIS B 13 " (cutoff:3.500A) Processing helix chain 'B' and resid 27 through 44 removed outlier: 3.799A pdb=" N MET B 44 " --> pdb=" O TYR B 40 " (cutoff:3.500A) Processing helix chain 'B' and resid 46 through 57 removed outlier: 3.502A pdb=" N LEU B 50 " --> pdb=" O HIS B 46 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N PHE B 53 " --> pdb=" O LEU B 49 " (cutoff:3.500A) Processing helix chain 'B' and resid 60 through 71 Processing sheet with id=AA1, first strand: chain 'D' and resid 18 through 19 removed outlier: 4.525A pdb=" N ALA D 18 " --> pdb=" O ILE D 45 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 21 through 22 Processing sheet with id=AA3, first strand: chain 'D' and resid 39 through 41 removed outlier: 6.058A pdb=" N TYR D 71 " --> pdb=" O CYS D 40 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 1101 through 1104 removed outlier: 6.493A pdb=" N THR A1120 " --> pdb=" O LEU A1102 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ILE A1126 " --> pdb=" O LEU A 8 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ILE A1128 " --> pdb=" O LEU A 6 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N LEU A 3 " --> pdb=" O ILE A1174 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 16 through 20 removed outlier: 3.704A pdb=" N PHE A 16 " --> pdb=" O SER A 33 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU A 54 " --> pdb=" O LEU A 40 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N ARG A 42 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N THR A 52 " --> pdb=" O ARG A 42 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 62 through 69 removed outlier: 3.639A pdb=" N GLY A 81 " --> pdb=" O SER A 64 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ILE A 78 " --> pdb=" O LEU A 90 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N SER A 82 " --> pdb=" O ARG A 86 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N ARG A 86 " --> pdb=" O SER A 82 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ILE A 89 " --> pdb=" O HIS A 103 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS A 103 " --> pdb=" O ILE A 89 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 92 through 93 Processing sheet with id=AA8, first strand: chain 'A' and resid 120 through 123 Processing sheet with id=AA9, first strand: chain 'A' and resid 120 through 123 Processing sheet with id=AB1, first strand: chain 'A' and resid 170 through 173 removed outlier: 4.803A pdb=" N MET A 181 " --> pdb=" O VAL A 173 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N LEU A 208 " --> pdb=" O SER A 225 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N SER A 225 " --> pdb=" O LEU A 208 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N PHE A 210 " --> pdb=" O LYS A 223 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N HIS A 219 " --> pdb=" O ASP A 214 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 232 through 234 removed outlier: 4.537A pdb=" N PHE A 234 " --> pdb=" O CYS A 251 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 255 through 258 removed outlier: 3.567A pdb=" N ILE A 256 " --> pdb=" O CYS A 269 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ILE A 267 " --> pdb=" O TYR A 258 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 273 through 274 removed outlier: 6.585A pdb=" N ARG A 273 " --> pdb=" O PHE A 387 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 287 through 292 removed outlier: 6.931A pdb=" N GLN A 304 " --> pdb=" O VAL A 288 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N SER A 290 " --> pdb=" O LEU A 302 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N LEU A 302 " --> pdb=" O SER A 290 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA A 303 " --> pdb=" O PHE A 311 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR A 305 " --> pdb=" O ASP A 309 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ASP A 309 " --> pdb=" O THR A 305 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N THR A 314 " --> pdb=" O ILE A 325 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ILE A 325 " --> pdb=" O THR A 314 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N GLU A 316 " --> pdb=" O THR A 323 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 287 through 292 removed outlier: 6.931A pdb=" N GLN A 304 " --> pdb=" O VAL A 288 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N SER A 290 " --> pdb=" O LEU A 302 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N LEU A 302 " --> pdb=" O SER A 290 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA A 303 " --> pdb=" O PHE A 311 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR A 305 " --> pdb=" O ASP A 309 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ASP A 309 " --> pdb=" O THR A 305 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ILE A 310 " --> pdb=" O PHE A 330 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 336 through 342 removed outlier: 4.219A pdb=" N ALA A 338 " --> pdb=" O ALA A 350 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA A 350 " --> pdb=" O ALA A 338 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASP A 399 " --> pdb=" O LEU A 358 " (cutoff:3.500A) removed outlier: 7.348A pdb=" N GLN A 360 " --> pdb=" O LEU A 397 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU A 397 " --> pdb=" O GLN A 360 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 409 through 413 removed outlier: 3.777A pdb=" N PHE A 409 " --> pdb=" O ALA A 426 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL A 777 " --> pdb=" O VAL A 437 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 445 through 450 removed outlier: 3.641A pdb=" N MET A 447 " --> pdb=" O ILE A 764 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N ILE A 764 " --> pdb=" O MET A 447 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N VAL A 449 " --> pdb=" O LEU A 762 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LEU A 762 " --> pdb=" O VAL A 449 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 445 through 450 removed outlier: 3.641A pdb=" N MET A 447 " --> pdb=" O ILE A 764 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N ILE A 764 " --> pdb=" O MET A 447 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N VAL A 449 " --> pdb=" O LEU A 762 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LEU A 762 " --> pdb=" O VAL A 449 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N THR A 761 " --> pdb=" O SER A 758 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 456 through 460 removed outlier: 7.304A pdb=" N SER A 477 " --> pdb=" O ASN A 457 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N VAL A 459 " --> pdb=" O ILE A 475 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N ILE A 475 " --> pdb=" O VAL A 459 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 516 through 520 removed outlier: 3.697A pdb=" N GLN A 518 " --> pdb=" O ARG A 525 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ARG A 525 " --> pdb=" O GLN A 518 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N TYR A 520 " --> pdb=" O GLY A 523 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 544 through 549 removed outlier: 3.717A pdb=" N LYS A 546 " --> pdb=" O ALA A 557 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA A 557 " --> pdb=" O LYS A 546 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ILE A 556 " --> pdb=" O VAL A 564 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL A 564 " --> pdb=" O ILE A 556 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'A' and resid 587 through 591 removed outlier: 4.126A pdb=" N CYS A 589 " --> pdb=" O GLY A 608 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER A 591 " --> pdb=" O ALA A 606 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ALA A 606 " --> pdb=" O SER A 591 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'A' and resid 637 through 643 removed outlier: 7.111A pdb=" N GLY A 668 " --> pdb=" O GLU A 638 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N LEU A 640 " --> pdb=" O ASN A 666 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N ASN A 666 " --> pdb=" O LEU A 640 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N ILE A 642 " --> pdb=" O TYR A 664 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N TYR A 664 " --> pdb=" O ILE A 642 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N VAL A 673 " --> pdb=" O LEU A 669 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'A' and resid 700 through 706 removed outlier: 3.787A pdb=" N LYS A 700 " --> pdb=" O MET A 715 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU A 713 " --> pdb=" O PHE A 702 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N GLU A 710 " --> pdb=" O SER A 724 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N SER A 724 " --> pdb=" O GLU A 710 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N SER A 722 " --> pdb=" O VAL A 712 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N TYR A 723 " --> pdb=" O HIS A 730 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N HIS A 730 " --> pdb=" O TYR A 723 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'A' and resid 800 through 804 removed outlier: 3.610A pdb=" N ALA A 863 " --> pdb=" O ASP A 803 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N SER A 864 " --> pdb=" O GLN A 881 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N GLN A 881 " --> pdb=" O SER A 864 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N ILE A 866 " --> pdb=" O LEU A 879 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N LEU A 879 " --> pdb=" O ILE A 866 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL A 868 " --> pdb=" O LEU A 877 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'A' and resid 888 through 894 removed outlier: 6.489A pdb=" N GLY A 908 " --> pdb=" O PHE A 889 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N VAL A 891 " --> pdb=" O LEU A 906 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N LEU A 906 " --> pdb=" O VAL A 891 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL A 893 " --> pdb=" O TYR A 904 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N TYR A 904 " --> pdb=" O VAL A 893 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL A 905 " --> pdb=" O TYR A 928 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N HIS A 941 " --> pdb=" O THR A 927 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'A' and resid 953 through 955 removed outlier: 3.607A pdb=" N VAL A 959 " --> pdb=" O TYR A 970 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N LEU A 967 " --> pdb=" O GLU A 982 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N GLU A 982 " --> pdb=" O LEU A 967 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N VAL A 969 " --> pdb=" O LYS A 980 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'A' and resid 993 through 996 removed outlier: 3.807A pdb=" N ALA A1025 " --> pdb=" O TRP A1011 " (cutoff:3.500A) removed outlier: 7.052A pdb=" N ARG A1013 " --> pdb=" O ILE A1023 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ILE A1023 " --> pdb=" O ARG A1013 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N LYS A1015 " --> pdb=" O LEU A1021 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N LEU A1021 " --> pdb=" O LYS A1015 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLN A1087 " --> pdb=" O PHE A1024 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP A1026 " --> pdb=" O GLN A1087 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'A' and resid 1044 through 1045 removed outlier: 6.546A pdb=" N VAL A1055 " --> pdb=" O ILE A1092 " (cutoff:3.500A) 592 hydrogen bonds defined for protein. 1620 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 23 hydrogen bonds 46 hydrogen bond angles 0 basepair planarities 9 basepair parallelities 12 stacking parallelities Total time for adding SS restraints: 3.48 Time building geometry restraints manager: 2.03 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 5634 1.34 - 1.46: 2597 1.46 - 1.57: 9640 1.57 - 1.69: 68 1.69 - 1.81: 157 Bond restraints: 18096 Sorted by residual: bond pdb=" CB PRO A1131 " pdb=" CG PRO A1131 " ideal model delta sigma weight residual 1.492 1.608 -0.116 5.00e-02 4.00e+02 5.36e+00 bond pdb=" CB PRO C1257 " pdb=" CG PRO C1257 " ideal model delta sigma weight residual 1.492 1.585 -0.093 5.00e-02 4.00e+02 3.46e+00 bond pdb=" C THR C 717 " pdb=" N PRO C 718 " ideal model delta sigma weight residual 1.336 1.349 -0.013 9.80e-03 1.04e+04 1.84e+00 bond pdb=" CG PRO C1257 " pdb=" CD PRO C1257 " ideal model delta sigma weight residual 1.503 1.457 0.046 3.40e-02 8.65e+02 1.81e+00 bond pdb=" CA GLU C 691 " pdb=" C GLU C 691 " ideal model delta sigma weight residual 1.522 1.540 -0.018 1.41e-02 5.03e+03 1.54e+00 ... (remaining 18091 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.78: 24302 1.78 - 3.57: 308 3.57 - 5.35: 52 5.35 - 7.14: 10 7.14 - 8.92: 3 Bond angle restraints: 24675 Sorted by residual: angle pdb=" C1' C G 37 " pdb=" N1 C G 37 " pdb=" C2 C G 37 " ideal model delta sigma weight residual 118.80 123.25 -4.45 1.10e+00 8.26e-01 1.64e+01 angle pdb=" CA PRO A1131 " pdb=" N PRO A1131 " pdb=" CD PRO A1131 " ideal model delta sigma weight residual 112.00 106.44 5.56 1.40e+00 5.10e-01 1.58e+01 angle pdb=" CA MET C 613 " pdb=" CB MET C 613 " pdb=" CG MET C 613 " ideal model delta sigma weight residual 114.10 120.78 -6.68 2.00e+00 2.50e-01 1.12e+01 angle pdb=" CA PRO C1257 " pdb=" N PRO C1257 " pdb=" CD PRO C1257 " ideal model delta sigma weight residual 112.00 107.39 4.61 1.40e+00 5.10e-01 1.09e+01 angle pdb=" C ASN A 932 " pdb=" N ASN A 933 " pdb=" CA ASN A 933 " ideal model delta sigma weight residual 121.54 127.78 -6.24 1.91e+00 2.74e-01 1.07e+01 ... (remaining 24670 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.93: 9781 16.93 - 33.86: 920 33.86 - 50.79: 214 50.79 - 67.72: 63 67.72 - 84.64: 35 Dihedral angle restraints: 11013 sinusoidal: 4764 harmonic: 6249 Sorted by residual: dihedral pdb=" CA GLU A 136 " pdb=" C GLU A 136 " pdb=" N LYS A 137 " pdb=" CA LYS A 137 " ideal model delta harmonic sigma weight residual 180.00 159.37 20.63 0 5.00e+00 4.00e-02 1.70e+01 dihedral pdb=" CA PRO C1171 " pdb=" C PRO C1171 " pdb=" N LEU C1172 " pdb=" CA LEU C1172 " ideal model delta harmonic sigma weight residual 180.00 161.07 18.93 0 5.00e+00 4.00e-02 1.43e+01 dihedral pdb=" CA ASN A 933 " pdb=" C ASN A 933 " pdb=" N GLY A 934 " pdb=" CA GLY A 934 " ideal model delta harmonic sigma weight residual 180.00 162.72 17.28 0 5.00e+00 4.00e-02 1.19e+01 ... (remaining 11010 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 1908 0.033 - 0.067: 620 0.067 - 0.100: 188 0.100 - 0.133: 110 0.133 - 0.167: 7 Chirality restraints: 2833 Sorted by residual: chirality pdb=" CA ASN A 933 " pdb=" N ASN A 933 " pdb=" C ASN A 933 " pdb=" CB ASN A 933 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 6.94e-01 chirality pdb=" CB VAL C 925 " pdb=" CA VAL C 925 " pdb=" CG1 VAL C 925 " pdb=" CG2 VAL C 925 " both_signs ideal model delta sigma weight residual False -2.63 -2.47 -0.16 2.00e-01 2.50e+01 6.55e-01 chirality pdb=" CB ILE C 641 " pdb=" CA ILE C 641 " pdb=" CG1 ILE C 641 " pdb=" CG2 ILE C 641 " both_signs ideal model delta sigma weight residual False 2.64 2.49 0.16 2.00e-01 2.50e+01 6.17e-01 ... (remaining 2830 not shown) Planarity restraints: 3058 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS C1256 " -0.039 5.00e-02 4.00e+02 5.66e-02 5.13e+00 pdb=" N PRO C1257 " 0.098 5.00e-02 4.00e+02 pdb=" CA PRO C1257 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO C1257 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG A 390 " -0.029 5.00e-02 4.00e+02 4.34e-02 3.01e+00 pdb=" N PRO A 391 " 0.075 5.00e-02 4.00e+02 pdb=" CA PRO A 391 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO A 391 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C1' G H 3 " -0.021 2.00e-02 2.50e+03 9.28e-03 2.58e+00 pdb=" N9 G H 3 " 0.022 2.00e-02 2.50e+03 pdb=" C8 G H 3 " -0.002 2.00e-02 2.50e+03 pdb=" N7 G H 3 " -0.000 2.00e-02 2.50e+03 pdb=" C5 G H 3 " -0.001 2.00e-02 2.50e+03 pdb=" C6 G H 3 " -0.003 2.00e-02 2.50e+03 pdb=" O6 G H 3 " -0.004 2.00e-02 2.50e+03 pdb=" N1 G H 3 " -0.003 2.00e-02 2.50e+03 pdb=" C2 G H 3 " 0.002 2.00e-02 2.50e+03 pdb=" N2 G H 3 " -0.002 2.00e-02 2.50e+03 pdb=" N3 G H 3 " 0.005 2.00e-02 2.50e+03 pdb=" C4 G H 3 " 0.007 2.00e-02 2.50e+03 ... (remaining 3055 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 3096 2.77 - 3.31: 15921 3.31 - 3.84: 27152 3.84 - 4.37: 30513 4.37 - 4.90: 54434 Nonbonded interactions: 131116 Sorted by model distance: nonbonded pdb=" O SER A 450 " pdb=" OG1 THR A 761 " model vdw 2.242 3.040 nonbonded pdb=" O GLY A 354 " pdb=" OG SER A 403 " model vdw 2.288 3.040 nonbonded pdb=" OH TYR C 979 " pdb=" O ASP C1015 " model vdw 2.299 3.040 nonbonded pdb=" O ASN C1026 " pdb=" NE2 GLN C1032 " model vdw 2.305 3.120 nonbonded pdb=" NH1 ARG C1262 " pdb=" O ALA B 24 " model vdw 2.307 3.120 ... (remaining 131111 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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: 1.430 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: 0.010 Extract box with map and model: 0.310 Check model and map are aligned: 0.050 Set scattering table: 0.050 Process input model: 20.060 Find NCS groups from input model: 0.070 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 23.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7794 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.116 18108 Z= 0.104 Angle : 0.536 10.114 24693 Z= 0.293 Chirality : 0.041 0.167 2833 Planarity : 0.003 0.057 3058 Dihedral : 14.979 84.644 6987 Min Nonbonded Distance : 2.242 Molprobity Statistics. All-atom Clashscore : 5.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 0.00 % Allowed : 0.27 % Favored : 99.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.23 (0.19), residues: 2132 helix: 0.58 (0.22), residues: 667 sheet: -0.74 (0.26), residues: 424 loop : -1.81 (0.18), residues: 1041 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG C 957 TYR 0.014 0.001 TYR C 587 PHE 0.016 0.001 PHE C1202 TRP 0.006 0.001 TRP C 819 HIS 0.005 0.000 HIS C 550 Details of bonding type rmsd/Z covalent geometry : bond 0.00221 / 0.10 (18096) covalent geometry : angle 0.52284 / 0.29 (24675) hydrogen bonds : bond 0.21751 / 13.97 ( 601) hydrogen bonds : angle 7.49842 / 5.29 ( 1666) metal coordination : bond 0.00258 / 0.15 ( 12) metal coordination : angle 4.39094 / 2.89 ( 18) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 244 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 244 time to evaluate : 0.651 Fit side-chains REVERT: C 784 MET cc_start: 0.7639 (tmm) cc_final: 0.7327 (tmm) REVERT: A 298 MET cc_start: 0.7319 (ppp) cc_final: 0.7097 (ptt) REVERT: A 981 CYS cc_start: 0.6592 (t) cc_final: 0.6347 (t) outliers start: 0 outliers final: 0 residues processed: 244 average time/residue: 0.1196 time to fit residues: 45.5133 Evaluate side-chains 196 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 196 time to evaluate : 0.563 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 98 optimal weight: 5.9990 chunk 194 optimal weight: 1.9990 chunk 107 optimal weight: 0.8980 chunk 10 optimal weight: 5.9990 chunk 66 optimal weight: 4.9990 chunk 130 optimal weight: 0.9980 chunk 124 optimal weight: 4.9990 chunk 103 optimal weight: 5.9990 chunk 200 optimal weight: 3.9990 chunk 212 optimal weight: 3.9990 chunk 77 optimal weight: 1.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C1079 ASN C1099 ASN C1107 GLN ** D 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 203 ASN ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4136 r_free = 0.4136 target = 0.187346 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.142362 restraints weight = 23780.765| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.139645 restraints weight = 21633.736| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.141699 restraints weight = 20334.863| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.141509 restraints weight = 13175.435| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.141796 restraints weight = 11898.978| |-----------------------------------------------------------------------------| r_work (final): 0.3592 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7912 moved from start: 0.1136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 18108 Z= 0.161 Angle : 0.605 9.068 24693 Z= 0.306 Chirality : 0.044 0.163 2833 Planarity : 0.004 0.040 3058 Dihedral : 11.197 83.480 2860 Min Nonbonded Distance : 2.455 Molprobity Statistics. All-atom Clashscore : 5.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.96 % Favored : 94.04 % Rotamer: Outliers : 1.08 % Allowed : 7.86 % Favored : 91.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.43 (0.18), residues: 2132 helix: 0.37 (0.21), residues: 687 sheet: -0.85 (0.26), residues: 440 loop : -1.94 (0.19), residues: 1005 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 957 TYR 0.014 0.001 TYR C1273 PHE 0.015 0.002 PHE B 47 TRP 0.011 0.001 TRP B 29 HIS 0.007 0.001 HIS A 804 Details of bonding type rmsd/Z covalent geometry : bond 0.00380 / 0.16 (18096) covalent geometry : angle 0.59013 / 0.30 (24675) hydrogen bonds : bond 0.04839 / 3.11 ( 601) hydrogen bonds : angle 5.64371 / 3.94 ( 1666) metal coordination : bond 0.00923 / 0.59 ( 12) metal coordination : angle 5.02614 / 2.96 ( 18) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 216 time to evaluate : 0.573 Fit side-chains REVERT: C 832 GLN cc_start: 0.8526 (mm-40) cc_final: 0.8109 (mm-40) REVERT: C 1060 PHE cc_start: 0.7738 (m-80) cc_final: 0.7476 (m-80) REVERT: A 583 MET cc_start: 0.0677 (mmt) cc_final: 0.0411 (mmt) REVERT: A 590 MET cc_start: 0.0970 (mmp) cc_final: -0.0554 (ttp) REVERT: A 715 MET cc_start: 0.6581 (mpp) cc_final: 0.5114 (mpp) outliers start: 20 outliers final: 11 residues processed: 230 average time/residue: 0.1255 time to fit residues: 44.6335 Evaluate side-chains 202 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 191 time to evaluate : 0.647 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 805 TYR Chi-restraints excluded: chain C residue 1031 VAL Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain C residue 1169 VAL Chi-restraints excluded: chain D residue 14 GLN Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 403 SER Chi-restraints excluded: chain A residue 1136 GLU Chi-restraints excluded: chain B residue 27 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 44 optimal weight: 9.9990 chunk 90 optimal weight: 4.9990 chunk 41 optimal weight: 9.9990 chunk 141 optimal weight: 10.0000 chunk 154 optimal weight: 5.9990 chunk 173 optimal weight: 0.7980 chunk 168 optimal weight: 0.0980 chunk 9 optimal weight: 3.9990 chunk 201 optimal weight: 1.9990 chunk 80 optimal weight: 5.9990 chunk 16 optimal weight: 2.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 626 ASN ** D 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 203 ASN A 304 GLN ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4110 r_free = 0.4110 target = 0.185001 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.140091 restraints weight = 23841.872| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.136497 restraints weight = 22791.383| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3586 r_free = 0.3586 target = 0.139256 restraints weight = 20928.546| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3575 r_free = 0.3575 target = 0.138475 restraints weight = 13938.468| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3581 r_free = 0.3581 target = 0.139044 restraints weight = 12496.063| |-----------------------------------------------------------------------------| r_work (final): 0.3578 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7959 moved from start: 0.1510 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 18108 Z= 0.153 Angle : 0.570 8.928 24693 Z= 0.288 Chirality : 0.044 0.154 2833 Planarity : 0.004 0.041 3058 Dihedral : 11.166 84.899 2860 Min Nonbonded Distance : 2.487 Molprobity Statistics. All-atom Clashscore : 5.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.96 % Favored : 94.04 % Rotamer: Outliers : 1.08 % Allowed : 12.06 % Favored : 86.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.51 (0.18), residues: 2132 helix: 0.39 (0.21), residues: 670 sheet: -0.94 (0.25), residues: 450 loop : -2.01 (0.19), residues: 1012 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 957 TYR 0.019 0.001 TYR A1215 PHE 0.016 0.001 PHE A 955 TRP 0.014 0.001 TRP A1011 HIS 0.006 0.001 HIS A 804 Details of bonding type rmsd/Z covalent geometry : bond 0.00366 / 0.15 (18096) covalent geometry : angle 0.55544 / 0.29 (24675) hydrogen bonds : bond 0.04870 / 3.13 ( 601) hydrogen bonds : angle 5.30707 / 3.68 ( 1666) metal coordination : bond 0.00922 / 0.67 ( 12) metal coordination : angle 4.79054 / 2.66 ( 18) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 213 time to evaluate : 0.685 Fit side-chains revert: symmetry clash REVERT: C 613 MET cc_start: 0.6046 (ppp) cc_final: 0.5746 (ppp) REVERT: C 1060 PHE cc_start: 0.7828 (m-80) cc_final: 0.7540 (m-80) REVERT: D 102 ARG cc_start: 0.7908 (mtt180) cc_final: 0.7518 (mtp85) REVERT: A 590 MET cc_start: 0.0856 (mmp) cc_final: -0.0368 (ttp) REVERT: A 715 MET cc_start: 0.6589 (mpp) cc_final: 0.4934 (mpp) REVERT: A 1214 ARG cc_start: 0.7963 (tmm-80) cc_final: 0.7621 (ttt180) outliers start: 20 outliers final: 15 residues processed: 227 average time/residue: 0.1246 time to fit residues: 43.6533 Evaluate side-chains 212 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 197 time to evaluate : 0.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 731 LEU Chi-restraints excluded: chain C residue 805 TYR Chi-restraints excluded: chain C residue 871 THR Chi-restraints excluded: chain C residue 1031 VAL Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain D residue 14 GLN Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain A residue 64 SER Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 403 SER Chi-restraints excluded: chain A residue 1136 GLU Chi-restraints excluded: chain B residue 27 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 81 optimal weight: 6.9990 chunk 154 optimal weight: 4.9990 chunk 96 optimal weight: 2.9990 chunk 48 optimal weight: 3.9990 chunk 208 optimal weight: 3.9990 chunk 150 optimal weight: 1.9990 chunk 93 optimal weight: 4.9990 chunk 108 optimal weight: 0.9990 chunk 68 optimal weight: 4.9990 chunk 11 optimal weight: 0.0770 chunk 124 optimal weight: 3.9990 overall best weight: 2.0146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4098 r_free = 0.4098 target = 0.183888 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3608 r_free = 0.3608 target = 0.139179 restraints weight = 23798.644| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.135288 restraints weight = 23399.694| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3564 r_free = 0.3564 target = 0.137174 restraints weight = 21247.867| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3568 r_free = 0.3568 target = 0.137598 restraints weight = 13675.269| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.137829 restraints weight = 12725.946| |-----------------------------------------------------------------------------| r_work (final): 0.3530 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7976 moved from start: 0.1770 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 18108 Z= 0.154 Angle : 0.574 9.171 24693 Z= 0.290 Chirality : 0.044 0.161 2833 Planarity : 0.004 0.040 3058 Dihedral : 11.121 85.300 2860 Min Nonbonded Distance : 2.509 Molprobity Statistics. All-atom Clashscore : 5.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.52 % Favored : 93.48 % Rotamer: Outliers : 1.40 % Allowed : 13.83 % Favored : 84.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.60 (0.18), residues: 2132 helix: 0.37 (0.21), residues: 673 sheet: -1.00 (0.25), residues: 451 loop : -2.11 (0.18), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG D 12 TYR 0.020 0.001 TYR A1215 PHE 0.016 0.001 PHE A 955 TRP 0.011 0.002 TRP A1011 HIS 0.007 0.001 HIS C 550 Details of bonding type rmsd/Z covalent geometry : bond 0.00373 / 0.15 (18096) covalent geometry : angle 0.55947 / 0.29 (24675) hydrogen bonds : bond 0.04509 / 2.91 ( 601) hydrogen bonds : angle 5.12553 / 3.54 ( 1666) metal coordination : bond 0.00726 / 0.52 ( 12) metal coordination : angle 4.75676 / 2.61 ( 18) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 213 time to evaluate : 0.654 Fit side-chains revert: symmetry clash REVERT: C 784 MET cc_start: 0.7953 (tmm) cc_final: 0.7504 (tmm) REVERT: C 1060 PHE cc_start: 0.7948 (m-80) cc_final: 0.7690 (m-80) REVERT: C 1071 LYS cc_start: 0.8095 (ttmm) cc_final: 0.7881 (ttpp) REVERT: A 98 MET cc_start: 0.8151 (OUTLIER) cc_final: 0.7265 (ppp) REVERT: A 326 ARG cc_start: 0.7623 (mtm180) cc_final: 0.7406 (mtm180) REVERT: A 590 MET cc_start: 0.0707 (mmp) cc_final: -0.0401 (ptm) REVERT: A 715 MET cc_start: 0.6672 (mpp) cc_final: 0.5173 (mpp) outliers start: 26 outliers final: 20 residues processed: 230 average time/residue: 0.1342 time to fit residues: 47.0847 Evaluate side-chains 221 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 200 time to evaluate : 0.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 731 LEU Chi-restraints excluded: chain C residue 805 TYR Chi-restraints excluded: chain C residue 871 THR Chi-restraints excluded: chain C residue 1031 VAL Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain C residue 1205 GLU Chi-restraints excluded: chain D residue 14 GLN Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 64 SER Chi-restraints excluded: chain A residue 98 MET Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 403 SER Chi-restraints excluded: chain A residue 948 VAL Chi-restraints excluded: chain A residue 1136 GLU Chi-restraints excluded: chain A residue 1146 MET Chi-restraints excluded: chain B residue 27 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 210 optimal weight: 0.9990 chunk 186 optimal weight: 0.2980 chunk 215 optimal weight: 10.0000 chunk 158 optimal weight: 3.9990 chunk 156 optimal weight: 0.9980 chunk 206 optimal weight: 1.9990 chunk 55 optimal weight: 8.9990 chunk 146 optimal weight: 0.9980 chunk 83 optimal weight: 4.9990 chunk 58 optimal weight: 2.9990 chunk 205 optimal weight: 0.0570 overall best weight: 0.6700 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C1069 HIS ** A 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4131 r_free = 0.4131 target = 0.187064 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3651 r_free = 0.3651 target = 0.142612 restraints weight = 23338.295| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.140337 restraints weight = 20163.698| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.142471 restraints weight = 18890.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3624 r_free = 0.3624 target = 0.142361 restraints weight = 12367.795| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.142888 restraints weight = 11234.360| |-----------------------------------------------------------------------------| r_work (final): 0.3614 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7917 moved from start: 0.1781 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 18108 Z= 0.100 Angle : 0.527 8.200 24693 Z= 0.267 Chirality : 0.042 0.147 2833 Planarity : 0.004 0.043 3058 Dihedral : 11.034 87.072 2860 Min Nonbonded Distance : 2.521 Molprobity Statistics. All-atom Clashscore : 5.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.02 % Favored : 94.98 % Rotamer: Outliers : 1.56 % Allowed : 15.02 % Favored : 83.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.46 (0.18), residues: 2132 helix: 0.52 (0.21), residues: 674 sheet: -0.85 (0.25), residues: 465 loop : -2.12 (0.18), residues: 993 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 12 TYR 0.020 0.001 TYR A1215 PHE 0.009 0.001 PHE A 788 TRP 0.010 0.001 TRP B 29 HIS 0.006 0.001 HIS C 550 Details of bonding type rmsd/Z covalent geometry : bond 0.00225 / 0.10 (18096) covalent geometry : angle 0.51848 / 0.27 (24675) hydrogen bonds : bond 0.03729 / 2.39 ( 601) hydrogen bonds : angle 4.91990 / 3.40 ( 1666) metal coordination : bond 0.00419 / 0.28 ( 12) metal coordination : angle 3.62569 / 2.04 ( 18) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 211 time to evaluate : 0.657 Fit side-chains revert: symmetry clash REVERT: C 675 MET cc_start: 0.7804 (tpp) cc_final: 0.7396 (mmm) REVERT: C 732 TRP cc_start: 0.7191 (OUTLIER) cc_final: 0.6958 (m-90) REVERT: C 1060 PHE cc_start: 0.7907 (m-80) cc_final: 0.7633 (m-80) REVERT: A 590 MET cc_start: 0.0490 (mmp) cc_final: -0.0521 (ptm) REVERT: A 715 MET cc_start: 0.6643 (mpp) cc_final: 0.5475 (mpp) REVERT: A 1214 ARG cc_start: 0.7928 (tmm-80) cc_final: 0.7610 (ttt180) REVERT: B 26 THR cc_start: 0.8040 (m) cc_final: 0.7687 (m) outliers start: 29 outliers final: 15 residues processed: 231 average time/residue: 0.1252 time to fit residues: 45.1278 Evaluate side-chains 216 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 200 time to evaluate : 0.639 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 544 LEU Chi-restraints excluded: chain C residue 731 LEU Chi-restraints excluded: chain C residue 732 TRP Chi-restraints excluded: chain C residue 805 TYR Chi-restraints excluded: chain C residue 1066 LEU Chi-restraints excluded: chain C residue 1205 GLU Chi-restraints excluded: chain D residue 14 GLN Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain A residue 64 SER Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 403 SER Chi-restraints excluded: chain A residue 851 ILE Chi-restraints excluded: chain A residue 948 VAL Chi-restraints excluded: chain A residue 1107 THR Chi-restraints excluded: chain B residue 27 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 88 optimal weight: 7.9990 chunk 106 optimal weight: 7.9990 chunk 14 optimal weight: 6.9990 chunk 4 optimal weight: 9.9990 chunk 34 optimal weight: 0.9990 chunk 166 optimal weight: 0.3980 chunk 90 optimal weight: 2.9990 chunk 200 optimal weight: 4.9990 chunk 10 optimal weight: 1.9990 chunk 12 optimal weight: 20.0000 chunk 165 optimal weight: 1.9990 overall best weight: 1.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4109 r_free = 0.4109 target = 0.184850 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.140368 restraints weight = 23277.764| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.137135 restraints weight = 19745.017| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3593 r_free = 0.3593 target = 0.139777 restraints weight = 19046.719| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3589 r_free = 0.3589 target = 0.139507 restraints weight = 12551.423| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.140004 restraints weight = 11338.050| |-----------------------------------------------------------------------------| r_work (final): 0.3560 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7961 moved from start: 0.1931 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 18108 Z= 0.136 Angle : 0.547 8.714 24693 Z= 0.277 Chirality : 0.043 0.175 2833 Planarity : 0.004 0.052 3058 Dihedral : 11.009 87.153 2860 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 5.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.24 % Favored : 93.76 % Rotamer: Outliers : 1.67 % Allowed : 15.93 % Favored : 82.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.52 (0.18), residues: 2132 helix: 0.48 (0.21), residues: 668 sheet: -0.93 (0.25), residues: 468 loop : -2.13 (0.18), residues: 996 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 12 TYR 0.018 0.001 TYR A1215 PHE 0.013 0.001 PHE A 788 TRP 0.009 0.001 TRP B 29 HIS 0.004 0.001 HIS C 550 Details of bonding type rmsd/Z covalent geometry : bond 0.00326 / 0.14 (18096) covalent geometry : angle 0.53567 / 0.28 (24675) hydrogen bonds : bond 0.04077 / 2.63 ( 601) hydrogen bonds : angle 4.92697 / 3.40 ( 1666) metal coordination : bond 0.00625 / 0.44 ( 12) metal coordination : angle 4.16358 / 2.30 ( 18) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 207 time to evaluate : 0.673 Fit side-chains revert: symmetry clash REVERT: C 675 MET cc_start: 0.7882 (tpp) cc_final: 0.7543 (mmt) REVERT: C 784 MET cc_start: 0.7859 (tmm) cc_final: 0.7630 (tmm) REVERT: C 1060 PHE cc_start: 0.7949 (m-80) cc_final: 0.7673 (m-80) REVERT: D 95 LYS cc_start: 0.7399 (tttt) cc_final: 0.7091 (tttt) REVERT: A 98 MET cc_start: 0.8117 (OUTLIER) cc_final: 0.7255 (ppp) REVERT: A 326 ARG cc_start: 0.7619 (mtm180) cc_final: 0.7372 (mtm180) REVERT: A 590 MET cc_start: 0.0533 (mmp) cc_final: -0.0452 (ptm) REVERT: A 715 MET cc_start: 0.6728 (mpp) cc_final: 0.5737 (mpp) REVERT: A 1214 ARG cc_start: 0.7968 (tmm-80) cc_final: 0.7651 (ttt180) outliers start: 31 outliers final: 21 residues processed: 227 average time/residue: 0.1273 time to fit residues: 44.9326 Evaluate side-chains 224 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 202 time to evaluate : 0.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 544 LEU Chi-restraints excluded: chain C residue 731 LEU Chi-restraints excluded: chain C residue 805 TYR Chi-restraints excluded: chain C residue 1031 VAL Chi-restraints excluded: chain C residue 1066 LEU Chi-restraints excluded: chain C residue 1092 ASP Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain C residue 1205 GLU Chi-restraints excluded: chain D residue 14 GLN Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 64 SER Chi-restraints excluded: chain A residue 98 MET Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 403 SER Chi-restraints excluded: chain A residue 588 VAL Chi-restraints excluded: chain A residue 948 VAL Chi-restraints excluded: chain A residue 1107 THR Chi-restraints excluded: chain B residue 27 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 208 optimal weight: 1.9990 chunk 50 optimal weight: 0.9980 chunk 51 optimal weight: 0.0370 chunk 151 optimal weight: 7.9990 chunk 123 optimal weight: 6.9990 chunk 1 optimal weight: 5.9990 chunk 96 optimal weight: 0.9990 chunk 35 optimal weight: 4.9990 chunk 82 optimal weight: 0.8980 chunk 167 optimal weight: 0.6980 chunk 30 optimal weight: 7.9990 overall best weight: 0.7260 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4128 r_free = 0.4128 target = 0.186736 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.142571 restraints weight = 23543.502| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.139452 restraints weight = 19732.773| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.141869 restraints weight = 19302.056| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.141780 restraints weight = 12702.902| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.142138 restraints weight = 11448.079| |-----------------------------------------------------------------------------| r_work (final): 0.3608 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7929 moved from start: 0.1948 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 18108 Z= 0.098 Angle : 0.520 8.049 24693 Z= 0.263 Chirality : 0.042 0.158 2833 Planarity : 0.004 0.050 3058 Dihedral : 10.953 88.415 2860 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 5.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.25 % Favored : 94.75 % Rotamer: Outliers : 1.40 % Allowed : 16.36 % Favored : 82.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.41 (0.18), residues: 2132 helix: 0.60 (0.21), residues: 669 sheet: -0.87 (0.24), residues: 471 loop : -2.08 (0.18), residues: 992 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 12 TYR 0.018 0.001 TYR C 898 PHE 0.009 0.001 PHE A 788 TRP 0.010 0.001 TRP B 29 HIS 0.003 0.001 HIS C 550 Details of bonding type rmsd/Z covalent geometry : bond 0.00218 / 0.10 (18096) covalent geometry : angle 0.51109 / 0.26 (24675) hydrogen bonds : bond 0.03537 / 2.27 ( 601) hydrogen bonds : angle 4.78296 / 3.29 ( 1666) metal coordination : bond 0.00410 / 0.26 ( 12) metal coordination : angle 3.52443 / 1.95 ( 18) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 209 time to evaluate : 0.620 Fit side-chains revert: symmetry clash REVERT: C 675 MET cc_start: 0.7873 (tpp) cc_final: 0.7316 (mmm) REVERT: C 1060 PHE cc_start: 0.7933 (m-80) cc_final: 0.7642 (m-80) REVERT: D 95 LYS cc_start: 0.7344 (tttt) cc_final: 0.7056 (tttt) REVERT: A 98 MET cc_start: 0.8110 (OUTLIER) cc_final: 0.7259 (ppp) REVERT: A 590 MET cc_start: 0.0683 (mmp) cc_final: -0.0184 (ptm) REVERT: A 715 MET cc_start: 0.6697 (mpp) cc_final: 0.5988 (mpp) REVERT: A 1214 ARG cc_start: 0.7896 (tmm-80) cc_final: 0.7691 (ttt180) outliers start: 26 outliers final: 19 residues processed: 226 average time/residue: 0.1292 time to fit residues: 45.5113 Evaluate side-chains 219 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 199 time to evaluate : 0.653 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 544 LEU Chi-restraints excluded: chain C residue 641 ILE Chi-restraints excluded: chain C residue 731 LEU Chi-restraints excluded: chain C residue 805 TYR Chi-restraints excluded: chain C residue 1031 VAL Chi-restraints excluded: chain C residue 1066 LEU Chi-restraints excluded: chain C residue 1205 GLU Chi-restraints excluded: chain D residue 14 GLN Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 64 SER Chi-restraints excluded: chain A residue 98 MET Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 403 SER Chi-restraints excluded: chain A residue 588 VAL Chi-restraints excluded: chain A residue 948 VAL Chi-restraints excluded: chain A residue 1107 THR Chi-restraints excluded: chain B residue 27 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 189 optimal weight: 1.9990 chunk 118 optimal weight: 3.9990 chunk 65 optimal weight: 1.9990 chunk 42 optimal weight: 6.9990 chunk 194 optimal weight: 1.9990 chunk 52 optimal weight: 0.4980 chunk 25 optimal weight: 0.0870 chunk 170 optimal weight: 8.9990 chunk 192 optimal weight: 0.8980 chunk 57 optimal weight: 0.5980 chunk 142 optimal weight: 4.9990 overall best weight: 0.8160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C1034 ASN ** D 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4124 r_free = 0.4124 target = 0.186415 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3632 r_free = 0.3632 target = 0.141117 restraints weight = 23698.554| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3576 r_free = 0.3576 target = 0.137818 restraints weight = 20827.301| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.140537 restraints weight = 19647.913| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3598 r_free = 0.3598 target = 0.140180 restraints weight = 12658.874| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3602 r_free = 0.3602 target = 0.140594 restraints weight = 11551.734| |-----------------------------------------------------------------------------| r_work (final): 0.3601 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7941 moved from start: 0.2004 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 18108 Z= 0.100 Angle : 0.519 7.981 24693 Z= 0.262 Chirality : 0.042 0.188 2833 Planarity : 0.004 0.045 3058 Dihedral : 10.906 89.094 2860 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 5.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.82 % Favored : 94.18 % Rotamer: Outliers : 1.24 % Allowed : 16.95 % Favored : 81.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.38 (0.18), residues: 2132 helix: 0.62 (0.21), residues: 669 sheet: -0.82 (0.24), residues: 469 loop : -2.07 (0.18), residues: 994 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 12 TYR 0.013 0.001 TYR A1215 PHE 0.010 0.001 PHE A 788 TRP 0.009 0.001 TRP B 29 HIS 0.004 0.001 HIS A 219 Details of bonding type rmsd/Z covalent geometry : bond 0.00230 / 0.10 (18096) covalent geometry : angle 0.51041 / 0.26 (24675) hydrogen bonds : bond 0.03471 / 2.23 ( 601) hydrogen bonds : angle 4.72149 / 3.25 ( 1666) metal coordination : bond 0.00386 / 0.25 ( 12) metal coordination : angle 3.52335 / 1.93 ( 18) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 230 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 207 time to evaluate : 0.696 Fit side-chains revert: symmetry clash REVERT: C 675 MET cc_start: 0.7878 (tpp) cc_final: 0.7479 (mmm) REVERT: C 1060 PHE cc_start: 0.7931 (m-80) cc_final: 0.7656 (m-80) REVERT: D 95 LYS cc_start: 0.7366 (tttt) cc_final: 0.7080 (tttt) REVERT: A 98 MET cc_start: 0.8114 (OUTLIER) cc_final: 0.7244 (ppp) REVERT: A 590 MET cc_start: 0.0691 (mmp) cc_final: -0.0160 (ptm) REVERT: A 715 MET cc_start: 0.6799 (mpp) cc_final: 0.6163 (mpp) outliers start: 23 outliers final: 19 residues processed: 223 average time/residue: 0.1321 time to fit residues: 45.9073 Evaluate side-chains 217 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 197 time to evaluate : 0.504 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 544 LEU Chi-restraints excluded: chain C residue 641 ILE Chi-restraints excluded: chain C residue 731 LEU Chi-restraints excluded: chain C residue 805 TYR Chi-restraints excluded: chain C residue 1031 VAL Chi-restraints excluded: chain C residue 1066 LEU Chi-restraints excluded: chain C residue 1205 GLU Chi-restraints excluded: chain D residue 14 GLN Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 64 SER Chi-restraints excluded: chain A residue 98 MET Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 403 SER Chi-restraints excluded: chain A residue 588 VAL Chi-restraints excluded: chain A residue 706 MET Chi-restraints excluded: chain A residue 948 VAL Chi-restraints excluded: chain A residue 1107 THR Chi-restraints excluded: chain B residue 27 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 130 optimal weight: 0.6980 chunk 49 optimal weight: 1.9990 chunk 8 optimal weight: 8.9990 chunk 57 optimal weight: 0.7980 chunk 51 optimal weight: 5.9990 chunk 142 optimal weight: 3.9990 chunk 6 optimal weight: 10.0000 chunk 204 optimal weight: 0.8980 chunk 123 optimal weight: 0.7980 chunk 99 optimal weight: 0.6980 chunk 170 optimal weight: 10.0000 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** D 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4132 r_free = 0.4132 target = 0.187036 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.143105 restraints weight = 23347.593| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.139977 restraints weight = 19882.784| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3628 r_free = 0.3628 target = 0.142534 restraints weight = 19170.188| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3624 r_free = 0.3624 target = 0.142223 restraints weight = 12269.225| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3634 r_free = 0.3634 target = 0.143174 restraints weight = 11137.303| |-----------------------------------------------------------------------------| r_work (final): 0.3616 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7914 moved from start: 0.2043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 18108 Z= 0.100 Angle : 0.524 8.493 24693 Z= 0.264 Chirality : 0.042 0.162 2833 Planarity : 0.004 0.049 3058 Dihedral : 10.861 89.530 2860 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 5.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.53 % Favored : 94.47 % Rotamer: Outliers : 1.24 % Allowed : 17.12 % Favored : 81.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.36 (0.18), residues: 2132 helix: 0.61 (0.21), residues: 671 sheet: -0.81 (0.24), residues: 470 loop : -2.05 (0.19), residues: 991 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 12 TYR 0.031 0.001 TYR C 898 PHE 0.010 0.001 PHE A 788 TRP 0.009 0.001 TRP B 29 HIS 0.003 0.001 HIS A 804 Details of bonding type rmsd/Z covalent geometry : bond 0.00228 / 0.10 (18096) covalent geometry : angle 0.51615 / 0.26 (24675) hydrogen bonds : bond 0.03406 / 2.19 ( 601) hydrogen bonds : angle 4.67493 / 3.21 ( 1666) metal coordination : bond 0.00430 / 0.30 ( 12) metal coordination : angle 3.34914 / 1.84 ( 18) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 230 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 207 time to evaluate : 0.654 Fit side-chains revert: symmetry clash REVERT: C 675 MET cc_start: 0.7866 (tpp) cc_final: 0.7469 (mmm) REVERT: C 1060 PHE cc_start: 0.7917 (m-80) cc_final: 0.7633 (m-80) REVERT: D 95 LYS cc_start: 0.7328 (tttt) cc_final: 0.7021 (tttt) REVERT: A 98 MET cc_start: 0.8125 (OUTLIER) cc_final: 0.7235 (ppp) REVERT: A 590 MET cc_start: 0.0669 (mmp) cc_final: -0.0120 (ptm) REVERT: A 715 MET cc_start: 0.6723 (mpp) cc_final: 0.6170 (mpp) outliers start: 23 outliers final: 19 residues processed: 222 average time/residue: 0.1329 time to fit residues: 45.9444 Evaluate side-chains 223 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 203 time to evaluate : 0.670 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 544 LEU Chi-restraints excluded: chain C residue 641 ILE Chi-restraints excluded: chain C residue 731 LEU Chi-restraints excluded: chain C residue 805 TYR Chi-restraints excluded: chain C residue 1031 VAL Chi-restraints excluded: chain C residue 1066 LEU Chi-restraints excluded: chain C residue 1205 GLU Chi-restraints excluded: chain D residue 14 GLN Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 64 SER Chi-restraints excluded: chain A residue 98 MET Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 403 SER Chi-restraints excluded: chain A residue 588 VAL Chi-restraints excluded: chain A residue 948 VAL Chi-restraints excluded: chain A residue 1107 THR Chi-restraints excluded: chain B residue 27 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 40 optimal weight: 7.9990 chunk 139 optimal weight: 0.3980 chunk 76 optimal weight: 0.0040 chunk 185 optimal weight: 0.9990 chunk 117 optimal weight: 0.1980 chunk 71 optimal weight: 0.4980 chunk 73 optimal weight: 0.9990 chunk 193 optimal weight: 0.0980 chunk 22 optimal weight: 0.7980 chunk 144 optimal weight: 0.4980 chunk 154 optimal weight: 2.9990 overall best weight: 0.2392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** D 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4149 r_free = 0.4149 target = 0.188905 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3672 r_free = 0.3672 target = 0.144337 restraints weight = 23698.366| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.141125 restraints weight = 21746.777| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.143610 restraints weight = 20351.663| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.143287 restraints weight = 12880.257| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3648 r_free = 0.3648 target = 0.144464 restraints weight = 11749.636| |-----------------------------------------------------------------------------| r_work (final): 0.3643 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7884 moved from start: 0.2053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.054 18108 Z= 0.094 Angle : 0.517 9.319 24693 Z= 0.261 Chirality : 0.042 0.156 2833 Planarity : 0.004 0.046 3058 Dihedral : 10.793 90.420 2860 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 5.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.21 % Favored : 94.79 % Rotamer: Outliers : 0.97 % Allowed : 17.33 % Favored : 81.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.28 (0.18), residues: 2132 helix: 0.66 (0.21), residues: 673 sheet: -0.67 (0.25), residues: 457 loop : -2.03 (0.18), residues: 1002 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 12 TYR 0.026 0.001 TYR C 898 PHE 0.008 0.001 PHE A 788 TRP 0.009 0.001 TRP B 29 HIS 0.004 0.001 HIS A 804 Details of bonding type rmsd/Z covalent geometry : bond 0.00206 / 0.09 (18096) covalent geometry : angle 0.51122 / 0.26 (24675) hydrogen bonds : bond 0.03068 / 1.97 ( 601) hydrogen bonds : angle 4.57954 / 3.14 ( 1666) metal coordination : bond 0.00278 / 0.17 ( 12) metal coordination : angle 2.88465 / 1.63 ( 18) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4264 Ramachandran restraints generated. 2132 Oldfield, 0 Emsley, 2132 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 229 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 211 time to evaluate : 0.677 Fit side-chains revert: symmetry clash REVERT: C 675 MET cc_start: 0.7783 (tpp) cc_final: 0.7384 (mmm) REVERT: C 1060 PHE cc_start: 0.7931 (m-80) cc_final: 0.7658 (m-80) REVERT: A 98 MET cc_start: 0.8109 (OUTLIER) cc_final: 0.7213 (ppp) REVERT: A 285 MET cc_start: 0.8984 (mmm) cc_final: 0.8669 (tpp) REVERT: A 590 MET cc_start: 0.0617 (mmp) cc_final: -0.0070 (ptm) REVERT: A 715 MET cc_start: 0.6645 (mpp) cc_final: 0.6143 (mpp) REVERT: A 817 GLN cc_start: 0.6967 (mt0) cc_final: 0.6264 (tt0) outliers start: 18 outliers final: 14 residues processed: 225 average time/residue: 0.1305 time to fit residues: 46.1445 Evaluate side-chains 216 residues out of total 1858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 201 time to evaluate : 0.688 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 544 LEU Chi-restraints excluded: chain C residue 641 ILE Chi-restraints excluded: chain C residue 805 TYR Chi-restraints excluded: chain C residue 1031 VAL Chi-restraints excluded: chain C residue 1066 LEU Chi-restraints excluded: chain C residue 1205 GLU Chi-restraints excluded: chain D residue 14 GLN Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain A residue 98 MET Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 171 VAL Chi-restraints excluded: chain A residue 403 SER Chi-restraints excluded: chain A residue 588 VAL Chi-restraints excluded: chain A residue 1107 THR Chi-restraints excluded: chain B residue 27 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 145 optimal weight: 2.9990 chunk 71 optimal weight: 0.8980 chunk 48 optimal weight: 5.9990 chunk 42 optimal weight: 6.9990 chunk 29 optimal weight: 1.9990 chunk 4 optimal weight: 8.9990 chunk 164 optimal weight: 9.9990 chunk 203 optimal weight: 0.5980 chunk 185 optimal weight: 6.9990 chunk 204 optimal weight: 0.9990 chunk 54 optimal weight: 5.9990 overall best weight: 1.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** D 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 846 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4122 r_free = 0.4122 target = 0.186076 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.142003 restraints weight = 23499.254| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3595 r_free = 0.3595 target = 0.138978 restraints weight = 19511.258| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.141229 restraints weight = 18509.343| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.141114 restraints weight = 12687.695| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.141525 restraints weight = 11465.930| |-----------------------------------------------------------------------------| r_work (final): 0.3604 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7939 moved from start: 0.2134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 18108 Z= 0.128 Angle : 0.548 9.648 24693 Z= 0.276 Chirality : 0.043 0.156 2833 Planarity : 0.004 0.046 3058 Dihedral : 10.767 89.065 2860 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 5.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.91 % Favored : 94.09 % Rotamer: Outliers : 1.13 % Allowed : 17.38 % Favored : 81.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.33 (0.18), residues: 2132 helix: 0.62 (0.21), residues: 665 sheet: -0.74 (0.25), residues: 463 loop : -2.02 (0.18), residues: 1004 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 12 TYR 0.026 0.001 TYR A1215 PHE 0.012 0.001 PHE A 788 TRP 0.007 0.001 TRP B 29 HIS 0.004 0.001 HIS A 804 Details of bonding type rmsd/Z covalent geometry : bond 0.00307 / 0.13 (18096) covalent geometry : angle 0.53892 / 0.28 (24675) hydrogen bonds : bond 0.03676 / 2.38 ( 601) hydrogen bonds : angle 4.64909 / 3.19 ( 1666) metal coordination : bond 0.00527 / 0.37 ( 12) metal coordination : angle 3.62595 / 2.02 ( 18) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2566.95 seconds wall clock time: 45 minutes 20.61 seconds (2720.61 seconds total)