Starting phenix.real_space_refine (version: 1.21rc1) on Thu Jul 13 03:58:08 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uy5_26863/07_2023/7uy5_26863.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uy5_26863/07_2023/7uy5_26863.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/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uy5_26863/07_2023/7uy5_26863.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uy5_26863/07_2023/7uy5_26863.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uy5_26863/07_2023/7uy5_26863.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uy5_26863/07_2023/7uy5_26863.pdb" } 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 ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 1932 atoms to isotropic. 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 2 6.06 5 P 170 5.49 5 S 89 5.16 5 C 15927 2.51 5 N 4315 2.21 5 O 5269 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "H GLU 506": "OE1" <-> "OE2" Residue "A GLU 146": "OE1" <-> "OE2" Residue "A GLU 351": "OE1" <-> "OE2" Residue "A GLU 859": "OE1" <-> "OE2" Residue "E GLU 155": "OE1" <-> "OE2" Residue "G GLU 68": "OE1" <-> "OE2" Residue "J GLU 58": "OE1" <-> "OE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5013/modules/chem_data/mon_lib" Total number of atoms: 25772 Number of models: 1 Model: "" Number of chains: 13 Chain: "H" Number of atoms: 1367 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1367 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 90} Link IDs: {'PTRANS': 4, 'TRANS': 194} Chain breaks: 3 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 320 Unresolved non-hydrogen angles: 395 Unresolved non-hydrogen dihedrals: 270 Unresolved non-hydrogen chiralities: 28 Planarities with less than four sites: {'GLN:plan1': 3, 'ARG:plan': 4, 'TYR:plan': 3, 'ASN:plan1': 4, 'ASP:plan': 7, 'PHE:plan': 5, 'GLU:plan': 4, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 142 Chain: "A" Number of atoms: 8542 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1012, 8542 Classifications: {'peptide': 1012} Link IDs: {'PTRANS': 22, 'TRANS': 989} Chain breaks: 3 Chain: "D" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1554 Classifications: {'peptide': 187} Link IDs: {'PTRANS': 3, 'TRANS': 183} Chain: "E" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1195 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 4, 'TRANS': 143} Chain: "F" Number of atoms: 952 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 952 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 3, 'TRANS': 113} Chain: "G" Number of atoms: 1747 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1747 Classifications: {'peptide': 208} Link IDs: {'PTRANS': 2, 'TRANS': 205} Chain: "B" Number of atoms: 3293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 3293 Classifications: {'RNA': 156} Modifications used: {'rna2p_pur': 13, 'rna2p_pyr': 24, 'rna3p_pur': 62, 'rna3p_pyr': 57} Link IDs: {'rna2p': 36, 'rna3p': 119} Chain: "C" Number of atoms: 300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 300 Classifications: {'DNA': 14} Link IDs: {'rna3p': 13} Chain: "I" Number of atoms: 4424 Number of conformers: 1 Conformer: "" Number of residues, atoms: 528, 4424 Classifications: {'peptide': 528} Link IDs: {'PTRANS': 13, 'TRANS': 514} Chain breaks: 3 Chain: "K" Number of atoms: 1315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1315 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 2, 'TRANS': 154} Chain: "J" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1081 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 4, 'TRANS': 129} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 10290 SG CYS D 555 144.344 100.472 81.639 1.00 38.97 S ATOM 10303 SG CYS D 557 143.158 97.786 83.876 1.00 45.04 S ATOM 10423 SG CYS D 572 140.666 99.664 81.601 1.00 54.57 S ATOM 10444 SG CYS D 575 142.154 101.463 84.591 1.00 47.21 S ATOM 21879 SG CYS I 398 85.547 85.639 61.191 1.00 8.07 S ATOM 21901 SG CYS I 401 88.373 84.985 63.781 1.00 6.39 S ATOM 21991 SG CYS I 412 87.563 88.479 62.556 1.00 6.72 S ATOM 22013 SG CYS I 415 89.232 85.684 60.305 1.00 6.49 S Time building chain proxies: 12.34, per 1000 atoms: 0.48 Number of scatterers: 25772 At special positions: 0 Unit cell: (216.24, 187.68, 118.32, 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 2 29.99 S 89 16.00 P 170 15.00 O 5269 8.00 N 4315 7.00 C 15927 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 11.55 Conformation dependent library (CDL) restraints added in 3.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 900 " pdb="ZN ZN D 900 " - pdb=" SG CYS D 555 " pdb="ZN ZN D 900 " - pdb=" SG CYS D 572 " pdb="ZN ZN D 900 " - pdb=" SG CYS D 557 " pdb="ZN ZN D 900 " - pdb=" SG CYS D 575 " pdb=" ZN I 900 " pdb="ZN ZN I 900 " - pdb=" SG CYS I 401 " pdb="ZN ZN I 900 " - pdb=" SG CYS I 415 " pdb="ZN ZN I 900 " - pdb=" SG CYS I 398 " pdb="ZN ZN I 900 " - pdb=" SG CYS I 412 " Number of angles added : 12 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5222 Finding SS restraints... Secondary structure from input PDB file: 96 helices and 26 sheets defined 44.1% alpha, 24.4% beta 23 base pairs and 81 stacking pairs defined. Time for finding SS restraints: 8.01 Creating SS restraints... Processing helix chain 'H' and resid 115 through 130 Processing helix chain 'H' and resid 131 through 139 Processing helix chain 'H' and resid 139 through 148 removed outlier: 3.888A pdb=" N GLY H 143 " --> pdb=" O SER H 139 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ILE H 144 " --> pdb=" O TYR H 140 " (cutoff:3.500A) Processing helix chain 'H' and resid 155 through 160 Processing helix chain 'H' and resid 162 through 167 Processing helix chain 'H' and resid 203 through 216 removed outlier: 4.679A pdb=" N GLU H 216 " --> pdb=" O ASP H 212 " (cutoff:3.500A) Processing helix chain 'H' and resid 391 through 400 Processing helix chain 'H' and resid 401 through 403 No H-bonds generated for 'chain 'H' and resid 401 through 403' Processing helix chain 'H' and resid 468 through 480 removed outlier: 4.104A pdb=" N GLN H 472 " --> pdb=" O ASN H 468 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG H 473 " --> pdb=" O SER H 469 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLN H 477 " --> pdb=" O ARG H 473 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N LYS H 478 " --> pdb=" O LEU H 474 " (cutoff:3.500A) Processing helix chain 'H' and resid 503 through 530 Processing helix chain 'A' and resid 19 through 26 Processing helix chain 'A' and resid 36 through 43 Processing helix chain 'A' and resid 53 through 63 Processing helix chain 'A' and resid 88 through 101 Processing helix chain 'A' and resid 106 through 110 Processing helix chain 'A' and resid 127 through 132 Processing helix chain 'A' and resid 133 through 144 Processing helix chain 'A' and resid 144 through 155 removed outlier: 3.972A pdb=" N TYR A 150 " --> pdb=" O GLU A 146 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ILE A 153 " --> pdb=" O LYS A 149 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N PHE A 155 " --> pdb=" O PHE A 151 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 179 removed outlier: 3.811A pdb=" N SER A 179 " --> pdb=" O GLN A 176 " (cutoff:3.500A) Processing helix chain 'A' and resid 225 through 230 removed outlier: 3.565A pdb=" N GLN A 228 " --> pdb=" O GLN A 225 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N PHE A 230 " --> pdb=" O SER A 227 " (cutoff:3.500A) Processing helix chain 'A' and resid 245 through 251 removed outlier: 3.705A pdb=" N SER A 250 " --> pdb=" O PHE A 246 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N GLU A 251 " --> pdb=" O PHE A 247 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 289 Processing helix chain 'A' and resid 289 through 294 Processing helix chain 'A' and resid 300 through 319 removed outlier: 3.686A pdb=" N ARG A 304 " --> pdb=" O CYS A 300 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N HIS A 319 " --> pdb=" O VAL A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 322 through 331 Processing helix chain 'A' and resid 336 through 350 Processing helix chain 'A' and resid 355 through 368 Processing helix chain 'A' and resid 372 through 386 removed outlier: 3.525A pdb=" N ILE A 376 " --> pdb=" O SER A 372 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASN A 386 " --> pdb=" O GLN A 382 " (cutoff:3.500A) Processing helix chain 'A' and resid 394 through 411 removed outlier: 3.907A pdb=" N LYS A 399 " --> pdb=" O LYS A 395 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N TYR A 406 " --> pdb=" O LEU A 402 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N GLU A 407 " --> pdb=" O GLU A 403 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N MET A 411 " --> pdb=" O GLU A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 418 through 424 removed outlier: 3.815A pdb=" N TYR A 422 " --> pdb=" O LYS A 418 " (cutoff:3.500A) Processing helix chain 'A' and resid 444 through 475 removed outlier: 3.514A pdb=" N TYR A 448 " --> pdb=" O GLN A 444 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N ILE A 469 " --> pdb=" O ASN A 465 " (cutoff:3.500A) Proline residue: A 470 - end of helix Processing helix chain 'A' and resid 493 through 511 removed outlier: 3.992A pdb=" N GLU A 509 " --> pdb=" O VAL A 505 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU A 510 " --> pdb=" O LYS A 506 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ASN A 511 " --> pdb=" O LEU A 507 " (cutoff:3.500A) Processing helix chain 'A' and resid 521 through 528 removed outlier: 3.642A pdb=" N PHE A 525 " --> pdb=" O PRO A 521 " (cutoff:3.500A) Processing helix chain 'A' and resid 560 through 565 Processing helix chain 'A' and resid 565 through 582 removed outlier: 3.987A pdb=" N ASP A 577 " --> pdb=" O ARG A 573 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N MET A 578 " --> pdb=" O ASN A 574 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N GLN A 581 " --> pdb=" O ASP A 577 " (cutoff:3.500A) Processing helix chain 'A' and resid 589 through 608 Processing helix chain 'A' and resid 622 through 626 removed outlier: 3.887A pdb=" N ILE A 626 " --> pdb=" O TYR A 623 " (cutoff:3.500A) Processing helix chain 'A' and resid 627 through 637 Processing helix chain 'A' and resid 691 through 694 Processing helix chain 'A' and resid 713 through 718 removed outlier: 3.606A pdb=" N LYS A 717 " --> pdb=" O GLN A 713 " (cutoff:3.500A) Processing helix chain 'A' and resid 742 through 755 Processing helix chain 'A' and resid 777 through 793 removed outlier: 3.518A pdb=" N LEU A 789 " --> pdb=" O TYR A 785 " (cutoff:3.500A) Processing helix chain 'A' and resid 794 through 804 removed outlier: 4.033A pdb=" N LYS A 798 " --> pdb=" O THR A 794 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ASN A 799 " --> pdb=" O GLN A 795 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLU A 801 " --> pdb=" O LEU A 797 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N GLN A 802 " --> pdb=" O LYS A 798 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ASN A 804 " --> pdb=" O ALA A 800 " (cutoff:3.500A) Processing helix chain 'A' and resid 823 through 842 Processing helix chain 'A' and resid 845 through 847 No H-bonds generated for 'chain 'A' and resid 845 through 847' Processing helix chain 'A' and resid 895 through 901 removed outlier: 3.663A pdb=" N GLN A 901 " --> pdb=" O GLN A 897 " (cutoff:3.500A) Processing helix chain 'A' and resid 911 through 925 Processing helix chain 'A' and resid 938 through 966 removed outlier: 3.930A pdb=" N MET A 955 " --> pdb=" O LYS A 951 " (cutoff:3.500A) Proline residue: A 959 - end of helix Processing helix chain 'A' and resid 972 through 980 removed outlier: 4.370A pdb=" N GLN A 978 " --> pdb=" O GLN A 974 " (cutoff:3.500A) Processing helix chain 'A' and resid 983 through 1009 Processing helix chain 'A' and resid 1014 through 1038 removed outlier: 3.563A pdb=" N LYS A1018 " --> pdb=" O ASN A1014 " (cutoff:3.500A) Processing helix chain 'A' and resid 1041 through 1044 Processing helix chain 'A' and resid 1045 through 1074 removed outlier: 4.167A pdb=" N LYS A1049 " --> pdb=" O GLY A1045 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LEU A1050 " --> pdb=" O TYR A1046 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLN A1070 " --> pdb=" O CYS A1066 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU A1071 " --> pdb=" O LYS A1067 " (cutoff:3.500A) Processing helix chain 'A' and resid 1081 through 1095 Processing helix chain 'A' and resid 1102 through 1109 removed outlier: 4.426A pdb=" N LYS A1106 " --> pdb=" O THR A1102 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA A1109 " --> pdb=" O PRO A1105 " (cutoff:3.500A) Processing helix chain 'D' and resid 516 through 526 Processing helix chain 'D' and resid 603 through 615 Processing helix chain 'D' and resid 622 through 634 removed outlier: 3.794A pdb=" N GLY D 634 " --> pdb=" O CYS D 630 " (cutoff:3.500A) Processing helix chain 'D' and resid 636 through 645 Processing helix chain 'D' and resid 680 through 697 Processing helix chain 'E' and resid 35 through 49 Processing helix chain 'E' and resid 110 through 124 removed outlier: 4.207A pdb=" N TYR E 116 " --> pdb=" O PHE E 112 " (cutoff:3.500A) Processing helix chain 'E' and resid 153 through 175 removed outlier: 3.716A pdb=" N SER E 157 " --> pdb=" O ALA E 153 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLU E 175 " --> pdb=" O LYS E 171 " (cutoff:3.500A) Processing helix chain 'F' and resid 16 through 22 removed outlier: 4.293A pdb=" N GLN F 20 " --> pdb=" O GLU F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 98 through 111 removed outlier: 3.998A pdb=" N TYR F 102 " --> pdb=" O ASP F 98 " (cutoff:3.500A) Processing helix chain 'F' and resid 114 through 119 removed outlier: 3.845A pdb=" N PHE F 118 " --> pdb=" O LEU F 114 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 7 Processing helix chain 'G' and resid 9 through 29 removed outlier: 3.823A pdb=" N LYS G 13 " --> pdb=" O ASN G 9 " (cutoff:3.500A) Processing helix chain 'G' and resid 33 through 41 Processing helix chain 'G' and resid 87 through 94 removed outlier: 3.976A pdb=" N LEU G 91 " --> pdb=" O ASP G 87 " (cutoff:3.500A) Processing helix chain 'G' and resid 151 through 156 Processing helix chain 'G' and resid 158 through 161 Processing helix chain 'G' and resid 162 through 184 Processing helix chain 'G' and resid 186 through 197 removed outlier: 3.925A pdb=" N SER G 190 " --> pdb=" O ASP G 186 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLU G 191 " --> pdb=" O SER G 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU G 192 " --> pdb=" O TYR G 188 " (cutoff:3.500A) Processing helix chain 'I' and resid 8 through 32 Processing helix chain 'I' and resid 101 through 107 removed outlier: 3.997A pdb=" N PHE I 107 " --> pdb=" O GLU I 103 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 3.666A pdb=" N LEU I 176 " --> pdb=" O THR I 172 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N SER I 177 " --> pdb=" O LEU I 173 " (cutoff:3.500A) Processing helix chain 'I' and resid 190 through 197 removed outlier: 4.190A pdb=" N GLN I 194 " --> pdb=" O ASN I 190 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLN I 197 " --> pdb=" O ILE I 193 " (cutoff:3.500A) Processing helix chain 'I' and resid 203 through 208 removed outlier: 3.627A pdb=" N PHE I 207 " --> pdb=" O ASN I 203 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS I 208 " --> pdb=" O THR I 204 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 203 through 208' Processing helix chain 'I' and resid 231 through 236 Processing helix chain 'I' and resid 275 through 286 Processing helix chain 'I' and resid 303 through 305 No H-bonds generated for 'chain 'I' and resid 303 through 305' Processing helix chain 'I' and resid 322 through 328 Processing helix chain 'I' and resid 342 through 351 Processing helix chain 'I' and resid 352 through 359 removed outlier: 4.048A pdb=" N SER I 356 " --> pdb=" O ASP I 352 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS I 359 " --> pdb=" O LYS I 355 " (cutoff:3.500A) Processing helix chain 'I' and resid 365 through 369 Processing helix chain 'I' and resid 446 through 453 Processing helix chain 'I' and resid 456 through 470 Processing helix chain 'I' and resid 485 through 498 Processing helix chain 'I' and resid 601 through 622 Processing helix chain 'K' and resid 15 through 23 removed outlier: 4.151A pdb=" N ASP K 20 " --> pdb=" O ASP K 16 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N PHE K 21 " --> pdb=" O LYS K 17 " (cutoff:3.500A) Processing helix chain 'K' and resid 48 through 61 removed outlier: 4.175A pdb=" N ASN K 61 " --> pdb=" O ASP K 57 " (cutoff:3.500A) Processing helix chain 'K' and resid 64 through 87 removed outlier: 3.698A pdb=" N ALA K 68 " --> pdb=" O SER K 64 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU K 76 " --> pdb=" O ILE K 72 " (cutoff:3.500A) Processing helix chain 'K' and resid 151 through 164 removed outlier: 3.507A pdb=" N LEU K 155 " --> pdb=" O THR K 151 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN K 156 " --> pdb=" O LEU K 152 " (cutoff:3.500A) Processing helix chain 'J' and resid 66 through 70 removed outlier: 3.531A pdb=" N GLN J 70 " --> pdb=" O LYS J 67 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 136 removed outlier: 3.832A pdb=" N GLU J 112 " --> pdb=" O SER J 108 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'H' and resid 152 through 153 removed outlier: 4.212A pdb=" N LYS H 230 " --> pdb=" O LYS H 221 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'H' and resid 407 through 408 removed outlier: 3.516A pdb=" N TYR H 407 " --> pdb=" O ARG H 465 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP H 497 " --> pdb=" O ILE H 384 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 32 through 35 removed outlier: 3.598A pdb=" N TYR A 32 " --> pdb=" O SER A 67 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N TYR A 166 " --> pdb=" O VAL A 731 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N ASN A 733 " --> pdb=" O TYR A 166 " (cutoff:3.500A) removed outlier: 8.780A pdb=" N GLN A 168 " --> pdb=" O ASN A 733 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 32 through 35 removed outlier: 3.598A pdb=" N TYR A 32 " --> pdb=" O SER A 67 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N TYR A 166 " --> pdb=" O VAL A 731 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N ASN A 733 " --> pdb=" O TYR A 166 " (cutoff:3.500A) removed outlier: 8.780A pdb=" N GLN A 168 " --> pdb=" O ASN A 733 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 112 through 115 Processing sheet with id=AA6, first strand: chain 'A' and resid 476 through 479 Processing sheet with id=AA7, first strand: chain 'A' and resid 512 through 514 Processing sheet with id=AA8, first strand: chain 'A' and resid 808 through 813 Processing sheet with id=AA9, first strand: chain 'A' and resid 874 through 876 Processing sheet with id=AB1, first strand: chain 'D' and resid 532 through 537 removed outlier: 3.777A pdb=" N LYS D 533 " --> pdb=" O PHE D 657 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE D 657 " --> pdb=" O LYS D 533 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL D 537 " --> pdb=" O PHE D 653 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ARG D 650 " --> pdb=" O LYS D 677 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N LYS D 677 " --> pdb=" O ARG D 650 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N ILE D 652 " --> pdb=" O ILE D 675 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N ILE D 675 " --> pdb=" O ILE D 652 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLU D 654 " --> pdb=" O LEU D 673 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ALA D 669 " --> pdb=" O GLU D 658 " (cutoff:3.500A) removed outlier: 13.085A pdb=" N THR D 597 " --> pdb=" O ILE D 668 " (cutoff:3.500A) removed outlier: 10.161A pdb=" N TYR D 670 " --> pdb=" O THR D 597 " (cutoff:3.500A) removed outlier: 7.698A pdb=" N VAL D 672 " --> pdb=" O PRO D 599 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N MET D 601 " --> pdb=" O VAL D 672 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N LYS D 674 " --> pdb=" O MET D 601 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ARG D 588 " --> pdb=" O GLN D 545 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N PHE D 590 " --> pdb=" O SER D 543 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N SER D 543 " --> pdb=" O PHE D 590 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N GLN D 592 " --> pdb=" O LEU D 541 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N LEU D 541 " --> pdb=" O GLN D 592 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA D 649 " --> pdb=" O LEU D 541 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 551 through 553 Processing sheet with id=AB3, first strand: chain 'D' and resid 562 through 563 removed outlier: 3.571A pdb=" N LEU D 563 " --> pdb=" O PHE D 571 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N PHE D 571 " --> pdb=" O LEU D 563 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'E' and resid 31 through 33 removed outlier: 6.961A pdb=" N VAL E 32 " --> pdb=" O ILE E 68 " (cutoff:3.500A) removed outlier: 8.996A pdb=" N THR E 70 " --> pdb=" O VAL E 32 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 31 through 33 removed outlier: 6.961A pdb=" N VAL E 32 " --> pdb=" O ILE E 68 " (cutoff:3.500A) removed outlier: 8.996A pdb=" N THR E 70 " --> pdb=" O VAL E 32 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N LYS E 135 " --> pdb=" O LEU E 144 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N LEU E 144 " --> pdb=" O LYS E 135 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N VAL E 99 " --> pdb=" O LEU E 144 " (cutoff:3.500A) removed outlier: 8.092A pdb=" N TYR E 146 " --> pdb=" O VAL E 99 " (cutoff:3.500A) removed outlier: 11.532A pdb=" N GLN E 101 " --> pdb=" O TYR E 146 " (cutoff:3.500A) removed outlier: 14.649A pdb=" N SER E 148 " --> pdb=" O GLN E 101 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 87 through 91 removed outlier: 3.777A pdb=" N THR F 89 " --> pdb=" O GLU F 72 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU F 72 " --> pdb=" O THR F 89 " (cutoff:3.500A) removed outlier: 8.805A pdb=" N VAL F 83 " --> pdb=" O HIS F 53 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N VAL F 55 " --> pdb=" O VAL F 83 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N VAL F 54 " --> pdb=" O ILE F 43 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL F 26 " --> pdb=" O GLY F 75 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL F 71 " --> pdb=" O GLY F 30 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'G' and resid 46 through 51 removed outlier: 7.528A pdb=" N LEU G 46 " --> pdb=" O TYR G 116 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N TYR G 116 " --> pdb=" O LEU G 46 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE G 48 " --> pdb=" O ILE G 114 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N SER G 103 " --> pdb=" O ILE G 62 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N PHE G 58 " --> pdb=" O ILE G 107 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N ILE G 62 " --> pdb=" O THR G 75 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N THR G 75 " --> pdb=" O ILE G 62 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ALA G 64 " --> pdb=" O GLN G 73 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL G 79 " --> pdb=" O ASP G 76 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LYS G 80 " --> pdb=" O LEU G 146 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 46 through 51 removed outlier: 7.528A pdb=" N LEU G 46 " --> pdb=" O TYR G 116 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N TYR G 116 " --> pdb=" O LEU G 46 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE G 48 " --> pdb=" O ILE G 114 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N SER G 103 " --> pdb=" O ASP G 134 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ASP G 134 " --> pdb=" O SER G 103 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N VAL G 105 " --> pdb=" O CYS G 132 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N CYS G 132 " --> pdb=" O VAL G 105 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILE G 107 " --> pdb=" O MET G 130 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N MET G 130 " --> pdb=" O ILE G 107 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N GLN G 109 " --> pdb=" O ASP G 128 " (cutoff:3.500A) removed outlier: 21.422A pdb=" N LYS G 80 " --> pdb=" O PHE G 121 " (cutoff:3.500A) removed outlier: 16.311A pdb=" N ILE G 123 " --> pdb=" O LYS G 80 " (cutoff:3.500A) removed outlier: 10.662A pdb=" N ILE G 82 " --> pdb=" O ILE G 123 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LEU G 125 " --> pdb=" O ILE G 82 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LYS G 80 " --> pdb=" O LEU G 146 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 203 through 205 Processing sheet with id=AC1, first strand: chain 'I' and resid 52 through 57 removed outlier: 5.594A pdb=" N THR I 52 " --> pdb=" O ASN I 119 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N LEU I 54 " --> pdb=" O MET I 117 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 60 through 68 removed outlier: 7.337A pdb=" N ASN I 61 " --> pdb=" O GLN I 79 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N GLN I 79 " --> pdb=" O ASN I 61 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N THR I 63 " --> pdb=" O ILE I 77 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N PHE I 78 " --> pdb=" O ILE I 93 " (cutoff:3.500A) removed outlier: 9.041A pdb=" N TYR I 153 " --> pdb=" O GLN I 90 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ASN I 92 " --> pdb=" O TYR I 153 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'I' and resid 188 through 189 Processing sheet with id=AC4, first strand: chain 'I' and resid 335 through 337 removed outlier: 9.436A pdb=" N GLN I 296 " --> pdb=" O PHE I 312 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N PHE I 312 " --> pdb=" O GLN I 296 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU I 298 " --> pdb=" O ILE I 310 " (cutoff:3.500A) removed outlier: 9.085A pdb=" N PHE I 264 " --> pdb=" O LEU I 307 " (cutoff:3.500A) removed outlier: 9.421A pdb=" N MET I 309 " --> pdb=" O PHE I 264 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N GLU I 266 " --> pdb=" O MET I 309 " (cutoff:3.500A) removed outlier: 8.434A pdb=" N SER I 311 " --> pdb=" O GLU I 266 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N TYR I 268 " --> pdb=" O SER I 311 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N PHE I 313 " --> pdb=" O TYR I 268 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N VAL I 270 " --> pdb=" O PHE I 313 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N TYR I 251 " --> pdb=" O LEU I 269 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N TYR I 271 " --> pdb=" O ARG I 249 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N ILE I 252 " --> pdb=" O VAL I 225 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N VAL I 225 " --> pdb=" O ILE I 252 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N LYS I 254 " --> pdb=" O LEU I 223 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N VAL I 221 " --> pdb=" O ALA I 256 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N VAL I 214 " --> pdb=" O LEU I 298 " (cutoff:3.500A) removed outlier: 6.300A pdb=" N LEU I 298 " --> pdb=" O VAL I 214 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N ASN I 216 " --> pdb=" O GLN I 296 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 473 through 476 removed outlier: 4.221A pdb=" N PHE I 392 " --> pdb=" O LEU I 476 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N CYS I 503 " --> pdb=" O VAL I 594 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N VAL I 594 " --> pdb=" O CYS I 503 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N VAL I 505 " --> pdb=" O MET I 592 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N CYS I 588 " --> pdb=" O PHE I 509 " (cutoff:3.500A) removed outlier: 8.579A pdb=" N LEU I 589 " --> pdb=" O GLN I 439 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N TYR I 441 " --> pdb=" O LEU I 589 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N VAL I 591 " --> pdb=" O TYR I 441 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N TYR I 443 " --> pdb=" O VAL I 591 " (cutoff:3.500A) removed outlier: 8.045A pdb=" N TYR I 593 " --> pdb=" O TYR I 443 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN I 427 " --> pdb=" O TYR I 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N TYR I 391 " --> pdb=" O GLN I 427 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N LEU I 429 " --> pdb=" O VAL I 389 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N VAL I 389 " --> pdb=" O LEU I 429 " (cutoff:3.500A) removed outlier: 7.917A pdb=" N GLN I 431 " --> pdb=" O LYS I 387 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LYS I 387 " --> pdb=" O GLN I 431 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 569 through 571 Processing sheet with id=AC7, first strand: chain 'K' and resid 112 through 113 removed outlier: 3.554A pdb=" N ARG K 128 " --> pdb=" O GLN K 140 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ASN K 126 " --> pdb=" O HIS K 142 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N VAL K 144 " --> pdb=" O PHE K 124 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N PHE K 124 " --> pdb=" O VAL K 144 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASP K 121 " --> pdb=" O PHE K 43 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N LEU K 137 " --> pdb=" O GLN K 103 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE K 105 " --> pdb=" O LEU K 137 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LEU K 139 " --> pdb=" O ILE K 105 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'J' and resid 6 through 7 removed outlier: 7.090A pdb=" N ALA J 78 " --> pdb=" O ILE J 105 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ILE J 105 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N THR J 80 " --> pdb=" O PHE J 103 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N PHE J 103 " --> pdb=" O THR J 80 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N ILE J 82 " --> pdb=" O GLU J 101 " (cutoff:3.500A) removed outlier: 8.747A pdb=" N GLU J 58 " --> pdb=" O GLN J 94 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N CYS J 96 " --> pdb=" O GLU J 58 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL J 100 " --> pdb=" O PHE J 62 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N ILE J 49 " --> pdb=" O PHE J 31 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N PHE J 31 " --> pdb=" O ILE J 49 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N ILE J 51 " --> pdb=" O LEU J 29 " (cutoff:3.500A) 1033 hydrogen bonds defined for protein. 2946 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 57 hydrogen bonds 106 hydrogen bond angles 0 basepair planarities 23 basepair parallelities 81 stacking parallelities Total time for adding SS restraints: 13.59 Time building geometry restraints manager: 12.32 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: 7409 1.34 - 1.46: 5476 1.46 - 1.58: 13252 1.58 - 1.70: 339 1.70 - 1.82: 132 Bond restraints: 26608 Sorted by residual: bond pdb=" CA THR I 189 " pdb=" CB THR I 189 " ideal model delta sigma weight residual 1.531 1.589 -0.058 3.28e-02 9.30e+02 3.17e+00 bond pdb=" CA ILE A1104 " pdb=" CB ILE A1104 " ideal model delta sigma weight residual 1.539 1.530 0.009 5.40e-03 3.43e+04 2.59e+00 bond pdb=" N ASN I 304 " pdb=" CA ASN I 304 " ideal model delta sigma weight residual 1.457 1.472 -0.015 1.29e-02 6.01e+03 1.35e+00 bond pdb=" CA ILE G 184 " pdb=" CB ILE G 184 " ideal model delta sigma weight residual 1.544 1.559 -0.015 1.31e-02 5.83e+03 1.32e+00 bond pdb=" CG GLU H 520 " pdb=" CD GLU H 520 " ideal model delta sigma weight residual 1.516 1.489 0.027 2.50e-02 1.60e+03 1.14e+00 ... (remaining 26603 not shown) Histogram of bond angle deviations from ideal: 100.49 - 107.19: 1339 107.19 - 113.90: 15033 113.90 - 120.60: 10502 120.60 - 127.30: 9357 127.30 - 134.00: 407 Bond angle restraints: 36638 Sorted by residual: angle pdb=" N GLU H 520 " pdb=" CA GLU H 520 " pdb=" CB GLU H 520 " ideal model delta sigma weight residual 110.40 117.11 -6.71 1.63e+00 3.76e-01 1.69e+01 angle pdb=" C ASN H 519 " pdb=" N GLU H 520 " pdb=" CA GLU H 520 " ideal model delta sigma weight residual 121.14 114.98 6.16 1.75e+00 3.27e-01 1.24e+01 angle pdb=" CA GLY A 394 " pdb=" C GLY A 394 " pdb=" N LYS A 395 " ideal model delta sigma weight residual 114.23 116.86 -2.63 8.80e-01 1.29e+00 8.96e+00 angle pdb=" CA GLU H 520 " pdb=" CB GLU H 520 " pdb=" CG GLU H 520 " ideal model delta sigma weight residual 114.10 119.65 -5.55 2.00e+00 2.50e-01 7.70e+00 angle pdb=" CB MET A 883 " pdb=" CG MET A 883 " pdb=" SD MET A 883 " ideal model delta sigma weight residual 112.70 120.70 -8.00 3.00e+00 1.11e-01 7.11e+00 ... (remaining 36633 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 36.00: 15343 36.00 - 72.00: 380 72.00 - 107.99: 45 107.99 - 143.99: 0 143.99 - 179.99: 8 Dihedral angle restraints: 15776 sinusoidal: 7744 harmonic: 8032 Sorted by residual: dihedral pdb=" O4' C B 43 " pdb=" C1' C B 43 " pdb=" N1 C B 43 " pdb=" C2 C B 43 " ideal model delta sinusoidal sigma weight residual 200.00 42.20 157.80 1 1.50e+01 4.44e-03 8.22e+01 dihedral pdb=" O4' U B 17 " pdb=" C1' U B 17 " pdb=" N1 U B 17 " pdb=" C2 U B 17 " ideal model delta sinusoidal sigma weight residual 200.00 53.51 146.49 1 1.50e+01 4.44e-03 7.82e+01 dihedral pdb=" O4' U B 138 " pdb=" C1' U B 138 " pdb=" N1 U B 138 " pdb=" C2 U B 138 " ideal model delta sinusoidal sigma weight residual -128.00 51.99 -179.99 1 1.70e+01 3.46e-03 6.64e+01 ... (remaining 15773 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 3039 0.033 - 0.066: 760 0.066 - 0.099: 245 0.099 - 0.132: 123 0.132 - 0.164: 8 Chirality restraints: 4175 Sorted by residual: chirality pdb=" CA ASN I 304 " pdb=" N ASN I 304 " pdb=" C ASN I 304 " pdb=" CB ASN I 304 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.76e-01 chirality pdb=" CA VAL J 45 " pdb=" N VAL J 45 " pdb=" C VAL J 45 " pdb=" CB VAL J 45 " both_signs ideal model delta sigma weight residual False 2.44 2.28 0.16 2.00e-01 2.50e+01 6.37e-01 chirality pdb=" CB VAL I 430 " pdb=" CA VAL I 430 " pdb=" CG1 VAL I 430 " pdb=" CG2 VAL I 430 " both_signs ideal model delta sigma weight residual False -2.63 -2.47 -0.16 2.00e-01 2.50e+01 6.28e-01 ... (remaining 4172 not shown) Planarity restraints: 4061 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE H 386 " 0.037 5.00e-02 4.00e+02 5.75e-02 5.29e+00 pdb=" N PRO H 387 " -0.099 5.00e-02 4.00e+02 pdb=" CA PRO H 387 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO H 387 " 0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C MET I 198 " 0.028 5.00e-02 4.00e+02 4.14e-02 2.74e+00 pdb=" N PRO I 199 " -0.072 5.00e-02 4.00e+02 pdb=" CA PRO I 199 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO I 199 " 0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU E 109 " -0.023 5.00e-02 4.00e+02 3.42e-02 1.87e+00 pdb=" N PRO E 110 " 0.059 5.00e-02 4.00e+02 pdb=" CA PRO E 110 " -0.018 5.00e-02 4.00e+02 pdb=" CD PRO E 110 " -0.019 5.00e-02 4.00e+02 ... (remaining 4058 not shown) Histogram of nonbonded interaction distances: 2.18 - 2.73: 1183 2.73 - 3.27: 24823 3.27 - 3.81: 41335 3.81 - 4.36: 49797 4.36 - 4.90: 83868 Nonbonded interactions: 201006 Sorted by model distance: nonbonded pdb=" OD1 ASP E 91 " pdb=" N SER E 92 " model vdw 2.182 2.520 nonbonded pdb=" OD1 ASN J 129 " pdb=" NE2 GLN J 133 " model vdw 2.204 2.520 nonbonded pdb=" OH TYR A1061 " pdb=" O2' G B 61 " model vdw 2.211 2.440 nonbonded pdb=" NE2 GLN A 26 " pdb=" O LEU A 661 " model vdw 2.228 2.520 nonbonded pdb=" OH TYR A 650 " pdb=" OE2 GLU A 721 " model vdw 2.247 2.440 ... (remaining 201001 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== 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: 0.680 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.150 Construct map_model_manager: 0.020 Extract box with map and model: 5.600 Check model and map are aligned: 0.360 Set scattering table: 0.200 Process input model: 78.580 Find NCS groups from input model: 0.690 Set up NCS constraints: 0.090 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.040 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 89.420 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7055 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 0.058 26608 Z= 0.136 Angle : 0.455 7.997 36638 Z= 0.241 Chirality : 0.037 0.164 4175 Planarity : 0.003 0.057 4061 Dihedral : 16.217 179.991 10554 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 6.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer Outliers : 0.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.64 (0.17), residues: 2654 helix: 2.08 (0.17), residues: 1018 sheet: -0.18 (0.24), residues: 485 loop : -0.81 (0.17), residues: 1151 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 274 time to evaluate : 3.191 Fit side-chains outliers start: 1 outliers final: 0 residues processed: 275 average time/residue: 0.3506 time to fit residues: 158.5429 Evaluate side-chains 200 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 200 time to evaluate : 2.984 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 4.0889 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 235 optimal weight: 0.9980 chunk 211 optimal weight: 7.9990 chunk 117 optimal weight: 5.9990 chunk 72 optimal weight: 0.0970 chunk 142 optimal weight: 1.9990 chunk 112 optimal weight: 1.9990 chunk 218 optimal weight: 0.4980 chunk 84 optimal weight: 2.9990 chunk 132 optimal weight: 0.9980 chunk 162 optimal weight: 6.9990 chunk 253 optimal weight: 2.9990 overall best weight: 0.9180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 466 HIS I 470 ASN K 102 HIS K 110 ASN ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7093 moved from start: 0.0994 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.039 26608 Z= 0.174 Angle : 0.513 7.732 36638 Z= 0.270 Chirality : 0.039 0.175 4175 Planarity : 0.003 0.048 4061 Dihedral : 13.169 179.746 4889 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 8.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer Outliers : 1.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.17), residues: 2654 helix: 2.05 (0.17), residues: 1041 sheet: -0.19 (0.23), residues: 507 loop : -0.90 (0.18), residues: 1106 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 229 time to evaluate : 3.062 Fit side-chains revert: symmetry clash outliers start: 27 outliers final: 20 residues processed: 243 average time/residue: 0.3624 time to fit residues: 145.5474 Evaluate side-chains 226 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 206 time to evaluate : 2.954 Switching outliers to nearest non-outliers outliers start: 20 outliers final: 0 residues processed: 20 average time/residue: 0.2353 time to fit residues: 12.6711 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 140 optimal weight: 20.0000 chunk 78 optimal weight: 0.5980 chunk 210 optimal weight: 0.5980 chunk 172 optimal weight: 0.7980 chunk 69 optimal weight: 2.9990 chunk 253 optimal weight: 2.9990 chunk 274 optimal weight: 0.0040 chunk 226 optimal weight: 6.9990 chunk 251 optimal weight: 10.0000 chunk 86 optimal weight: 1.9990 chunk 203 optimal weight: 0.9980 overall best weight: 0.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 654 GLN A 702 GLN ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7073 moved from start: 0.1254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.033 26608 Z= 0.137 Angle : 0.469 10.302 36638 Z= 0.249 Chirality : 0.038 0.157 4175 Planarity : 0.003 0.052 4061 Dihedral : 13.196 179.811 4889 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 7.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.98 % Favored : 97.02 % Rotamer Outliers : 0.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.17), residues: 2654 helix: 2.16 (0.17), residues: 1037 sheet: -0.26 (0.24), residues: 494 loop : -0.86 (0.18), residues: 1123 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 232 time to evaluate : 2.866 Fit side-chains revert: symmetry clash outliers start: 22 outliers final: 9 residues processed: 247 average time/residue: 0.3561 time to fit residues: 144.0849 Evaluate side-chains 220 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 211 time to evaluate : 2.724 Switching outliers to nearest non-outliers outliers start: 9 outliers final: 0 residues processed: 9 average time/residue: 0.2484 time to fit residues: 8.5735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 250 optimal weight: 0.9980 chunk 190 optimal weight: 10.0000 chunk 131 optimal weight: 0.9990 chunk 28 optimal weight: 0.2980 chunk 121 optimal weight: 0.9980 chunk 170 optimal weight: 1.9990 chunk 254 optimal weight: 9.9990 chunk 269 optimal weight: 3.9990 chunk 133 optimal weight: 3.9990 chunk 241 optimal weight: 1.9990 chunk 72 optimal weight: 3.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 628 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 654 GLN A 702 GLN ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 132 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7110 moved from start: 0.1473 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.039 26608 Z= 0.181 Angle : 0.489 8.770 36638 Z= 0.257 Chirality : 0.039 0.179 4175 Planarity : 0.003 0.053 4061 Dihedral : 13.259 179.105 4889 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 8.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer Outliers : 1.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.17), residues: 2654 helix: 2.15 (0.17), residues: 1033 sheet: -0.28 (0.24), residues: 508 loop : -0.96 (0.18), residues: 1113 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 263 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 228 time to evaluate : 2.842 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 35 outliers final: 15 residues processed: 250 average time/residue: 0.3473 time to fit residues: 143.2039 Evaluate side-chains 224 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 209 time to evaluate : 2.870 Switching outliers to nearest non-outliers outliers start: 15 outliers final: 0 residues processed: 15 average time/residue: 0.2491 time to fit residues: 10.6613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 224 optimal weight: 0.2980 chunk 153 optimal weight: 10.0000 chunk 3 optimal weight: 20.0000 chunk 200 optimal weight: 4.9990 chunk 111 optimal weight: 0.8980 chunk 230 optimal weight: 0.8980 chunk 186 optimal weight: 8.9990 chunk 0 optimal weight: 40.0000 chunk 137 optimal weight: 3.9990 chunk 242 optimal weight: 4.9990 chunk 68 optimal weight: 0.6980 overall best weight: 1.3582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 935 ASN F 80 GLN ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7140 moved from start: 0.1692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.044 26608 Z= 0.212 Angle : 0.505 8.210 36638 Z= 0.266 Chirality : 0.039 0.174 4175 Planarity : 0.003 0.053 4061 Dihedral : 13.371 178.901 4889 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 8.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.81 % Favored : 96.19 % Rotamer Outliers : 1.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.17), residues: 2654 helix: 2.10 (0.17), residues: 1027 sheet: -0.35 (0.23), residues: 512 loop : -1.03 (0.18), residues: 1115 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 220 time to evaluate : 3.083 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 30 outliers final: 15 residues processed: 244 average time/residue: 0.3487 time to fit residues: 141.3257 Evaluate side-chains 216 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 201 time to evaluate : 2.884 Switching outliers to nearest non-outliers outliers start: 15 outliers final: 0 residues processed: 15 average time/residue: 0.2338 time to fit residues: 10.4353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 90 optimal weight: 0.9980 chunk 242 optimal weight: 0.9990 chunk 53 optimal weight: 1.9990 chunk 158 optimal weight: 6.9990 chunk 66 optimal weight: 0.1980 chunk 269 optimal weight: 0.0050 chunk 224 optimal weight: 0.9980 chunk 124 optimal weight: 0.9990 chunk 22 optimal weight: 2.9990 chunk 89 optimal weight: 1.9990 chunk 141 optimal weight: 0.7980 overall best weight: 0.5994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 248 ASN A 702 GLN I 92 ASN ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7092 moved from start: 0.1799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.031 26608 Z= 0.135 Angle : 0.470 8.213 36638 Z= 0.246 Chirality : 0.038 0.213 4175 Planarity : 0.003 0.051 4061 Dihedral : 13.375 178.978 4889 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 8.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer Outliers : 1.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.59 (0.17), residues: 2654 helix: 2.24 (0.17), residues: 1028 sheet: -0.44 (0.24), residues: 477 loop : -0.95 (0.18), residues: 1149 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 263 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 234 time to evaluate : 2.862 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 29 outliers final: 12 residues processed: 255 average time/residue: 0.3598 time to fit residues: 150.6657 Evaluate side-chains 219 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 207 time to evaluate : 3.051 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 0 residues processed: 12 average time/residue: 0.2324 time to fit residues: 8.9273 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 260 optimal weight: 7.9990 chunk 30 optimal weight: 0.9990 chunk 153 optimal weight: 9.9990 chunk 197 optimal weight: 10.0000 chunk 152 optimal weight: 0.0370 chunk 227 optimal weight: 7.9990 chunk 150 optimal weight: 0.2980 chunk 268 optimal weight: 1.9990 chunk 168 optimal weight: 3.9990 chunk 163 optimal weight: 0.3980 chunk 124 optimal weight: 6.9990 overall best weight: 0.7462 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 654 GLN A 702 GLN ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7102 moved from start: 0.1886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.043 26608 Z= 0.153 Angle : 0.482 7.449 36638 Z= 0.252 Chirality : 0.038 0.180 4175 Planarity : 0.003 0.046 4061 Dihedral : 13.395 179.032 4889 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 8.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer Outliers : 0.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.17), residues: 2654 helix: 2.20 (0.17), residues: 1028 sheet: -0.40 (0.24), residues: 500 loop : -0.98 (0.18), residues: 1126 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 221 time to evaluate : 3.069 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 16 outliers final: 7 residues processed: 233 average time/residue: 0.3563 time to fit residues: 136.6019 Evaluate side-chains 212 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 205 time to evaluate : 2.840 Switching outliers to nearest non-outliers outliers start: 7 outliers final: 0 residues processed: 7 average time/residue: 0.2516 time to fit residues: 7.0411 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 166 optimal weight: 4.9990 chunk 107 optimal weight: 4.9990 chunk 160 optimal weight: 5.9990 chunk 81 optimal weight: 0.8980 chunk 52 optimal weight: 0.7980 chunk 170 optimal weight: 1.9990 chunk 183 optimal weight: 20.0000 chunk 132 optimal weight: 2.9990 chunk 25 optimal weight: 3.9990 chunk 211 optimal weight: 0.9980 chunk 244 optimal weight: 0.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 654 GLN A 702 GLN ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7131 moved from start: 0.2016 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.038 26608 Z= 0.191 Angle : 0.504 9.211 36638 Z= 0.263 Chirality : 0.039 0.192 4175 Planarity : 0.003 0.040 4061 Dihedral : 13.477 178.844 4889 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer Outliers : 0.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.17), residues: 2654 helix: 2.12 (0.17), residues: 1026 sheet: -0.38 (0.24), residues: 498 loop : -1.06 (0.18), residues: 1130 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 217 time to evaluate : 3.005 Fit side-chains revert: symmetry clash outliers start: 19 outliers final: 11 residues processed: 230 average time/residue: 0.3576 time to fit residues: 135.7913 Evaluate side-chains 220 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 209 time to evaluate : 2.895 Switching outliers to nearest non-outliers outliers start: 11 outliers final: 0 residues processed: 11 average time/residue: 0.2636 time to fit residues: 9.5699 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 257 optimal weight: 0.5980 chunk 235 optimal weight: 1.9990 chunk 250 optimal weight: 1.9990 chunk 150 optimal weight: 6.9990 chunk 109 optimal weight: 2.9990 chunk 196 optimal weight: 7.9990 chunk 76 optimal weight: 2.9990 chunk 226 optimal weight: 2.9990 chunk 237 optimal weight: 1.9990 chunk 249 optimal weight: 0.7980 chunk 164 optimal weight: 0.8980 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 702 GLN ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7140 moved from start: 0.2112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.040 26608 Z= 0.205 Angle : 0.516 7.998 36638 Z= 0.269 Chirality : 0.040 0.198 4175 Planarity : 0.003 0.052 4061 Dihedral : 13.549 179.168 4889 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 8.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.65 % Favored : 96.35 % Rotamer Outliers : 0.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.17), residues: 2654 helix: 2.06 (0.17), residues: 1024 sheet: -0.40 (0.24), residues: 500 loop : -1.11 (0.18), residues: 1130 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 227 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 219 time to evaluate : 3.035 Fit side-chains outliers start: 8 outliers final: 4 residues processed: 225 average time/residue: 0.3714 time to fit residues: 136.5014 Evaluate side-chains 207 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 203 time to evaluate : 2.663 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 0 residues processed: 4 average time/residue: 0.2185 time to fit residues: 5.3931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 264 optimal weight: 8.9990 chunk 161 optimal weight: 0.9980 chunk 125 optimal weight: 0.0030 chunk 184 optimal weight: 6.9990 chunk 277 optimal weight: 3.9990 chunk 255 optimal weight: 10.0000 chunk 221 optimal weight: 4.9990 chunk 22 optimal weight: 1.9990 chunk 170 optimal weight: 0.9990 chunk 135 optimal weight: 0.0980 chunk 175 optimal weight: 3.9990 overall best weight: 0.8194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 702 GLN ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7120 moved from start: 0.2163 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.034 26608 Z= 0.163 Angle : 0.507 9.635 36638 Z= 0.263 Chirality : 0.039 0.273 4175 Planarity : 0.003 0.048 4061 Dihedral : 13.559 179.155 4889 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.47 % Favored : 96.53 % Rotamer Outliers : 0.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.17), residues: 2654 helix: 2.13 (0.17), residues: 1024 sheet: -0.42 (0.24), residues: 489 loop : -1.07 (0.18), residues: 1141 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5308 Ramachandran restraints generated. 2654 Oldfield, 0 Emsley, 2654 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 211 time to evaluate : 2.910 Fit side-chains outliers start: 3 outliers final: 1 residues processed: 214 average time/residue: 0.3751 time to fit residues: 131.4430 Evaluate side-chains 208 residues out of total 2548 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 207 time to evaluate : 3.085 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.3408 time to fit residues: 4.8198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 279 random chunks: chunk 235 optimal weight: 1.9990 chunk 67 optimal weight: 2.9990 chunk 204 optimal weight: 0.9990 chunk 32 optimal weight: 1.9990 chunk 61 optimal weight: 0.9990 chunk 221 optimal weight: 4.9990 chunk 92 optimal weight: 0.7980 chunk 227 optimal weight: 0.8980 chunk 28 optimal weight: 0.0980 chunk 40 optimal weight: 2.9990 chunk 194 optimal weight: 20.0000 overall best weight: 0.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 472 GLN ** H 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 654 GLN A 702 GLN A 723 GLN ** F 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4204 r_free = 0.4204 target = 0.159555 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.124640 restraints weight = 43881.691| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3739 r_free = 0.3739 target = 0.124856 restraints weight = 57338.085| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3747 r_free = 0.3747 target = 0.125758 restraints weight = 52787.982| |-----------------------------------------------------------------------------| r_work (final): 0.3736 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7324 moved from start: 0.2191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.032 26608 Z= 0.156 Angle : 0.499 8.689 36638 Z= 0.260 Chirality : 0.039 0.284 4175 Planarity : 0.003 0.046 4061 Dihedral : 13.568 179.029 4889 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.65 % Favored : 96.35 % Rotamer Outliers : 0.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.17), residues: 2654 helix: 2.12 (0.17), residues: 1032 sheet: -0.42 (0.24), residues: 489 loop : -1.06 (0.18), residues: 1133 =============================================================================== Job complete usr+sys time: 3991.59 seconds wall clock time: 74 minutes 56.82 seconds (4496.82 seconds total)