Starting phenix.real_space_refine on Sat May 24 20:14:52 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7ypb_33998/05_2025/7ypb_33998.cif Found real_map, /net/cci-nas-00/data/ceres_data/7ypb_33998/05_2025/7ypb_33998.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.48 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7ypb_33998/05_2025/7ypb_33998.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7ypb_33998/05_2025/7ypb_33998.map" model { file = "/net/cci-nas-00/data/ceres_data/7ypb_33998/05_2025/7ypb_33998.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7ypb_33998/05_2025/7ypb_33998.cif" } resolution = 3.48 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 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: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 55 5.49 5 Mg 1 5.21 5 S 106 5.16 5 C 15895 2.51 5 N 4529 2.21 5 O 5038 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 136 residue(s): 0.35s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 25626 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 1692 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1692 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 210} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 1699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1699 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 212} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 10195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1292, 10195 Classifications: {'peptide': 1292} Link IDs: {'PCIS': 1, 'PTRANS': 53, 'TRANS': 1237} Chain breaks: 2 Chain: "D" Number of atoms: 10273 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1321, 10273 Classifications: {'peptide': 1321} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 54, 'TRANS': 1265} Chain breaks: 4 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 631 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 2, 'TRANS': 76} Chain: "F" Number of atoms: 502 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 502 Classifications: {'DNA': 25} Link IDs: {'rna3p': 24} Chain: "G" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 417 Classifications: {'DNA': 20} Link IDs: {'rna3p': 19} Chain breaks: 1 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 106 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 106 Classifications: {'RNA': 5} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 3} Link IDs: {'rna3p': 4} Chain: "I" Number of atoms: 108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 108 Classifications: {'RNA': 5} Modifications used: {'rna3p_pur': 3, 'rna3p_pyr': 2} Link IDs: {'rna3p': 4} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 1, ' ZN': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 14031 SG CYS D 70 61.205 23.424 49.526 1.00 60.53 S ATOM 14153 SG CYS D 85 65.074 20.630 48.803 1.00 57.91 S ATOM 20430 SG CYS D 888 84.694 44.497 108.295 1.00 26.18 S ATOM 20481 SG CYS D 895 81.226 44.496 110.729 1.00 21.09 S ATOM 20502 SG CYS D 898 83.980 46.903 111.006 1.00 22.31 S Time building chain proxies: 13.95, per 1000 atoms: 0.54 Number of scatterers: 25626 At special positions: 0 Unit cell: (160.6, 134.2, 165, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 106 16.00 P 55 15.00 Mg 1 11.99 O 5038 8.00 N 4529 7.00 C 15895 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: 6.41 Conformation dependent library (CDL) restraints added in 3.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D1501 " pdb="ZN ZN D1501 " - pdb=" SG CYS D 85 " pdb="ZN ZN D1501 " - pdb=" SG CYS D 70 " pdb=" ZN D1502 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 888 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 898 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 895 " 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5784 Finding SS restraints... Secondary structure from input PDB file: 91 helices and 41 sheets defined 34.5% alpha, 15.1% beta 22 base pairs and 34 stacking pairs defined. Time for finding SS restraints: 8.30 Creating SS restraints... Processing helix chain 'A' and resid 34 through 50 removed outlier: 3.969A pdb=" N THR A 38 " --> pdb=" O GLY A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 87 removed outlier: 3.803A pdb=" N GLY A 87 " --> pdb=" O LEU A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 115 removed outlier: 3.706A pdb=" N ASP A 114 " --> pdb=" O THR A 111 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILE A 115 " --> pdb=" O ALA A 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 111 through 115' Processing helix chain 'A' and resid 212 through 228 Processing helix chain 'A' and resid 229 through 231 No H-bonds generated for 'chain 'A' and resid 229 through 231' Processing helix chain 'B' and resid 34 through 50 removed outlier: 4.366A pdb=" N THR B 38 " --> pdb=" O GLY B 34 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA B 42 " --> pdb=" O THR B 38 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU B 43 " --> pdb=" O LEU B 39 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE B 46 " --> pdb=" O ALA B 42 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU B 47 " --> pdb=" O LEU B 43 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER B 49 " --> pdb=" O ARG B 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 87 Processing helix chain 'B' and resid 111 through 115 removed outlier: 3.645A pdb=" N ASP B 114 " --> pdb=" O THR B 111 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ILE B 115 " --> pdb=" O ALA B 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 111 through 115' Processing helix chain 'B' and resid 212 through 227 Processing helix chain 'C' and resid 28 through 40 removed outlier: 4.588A pdb=" N SER C 34 " --> pdb=" O ILE C 30 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N PHE C 35 " --> pdb=" O GLN C 31 " (cutoff:3.500A) Processing helix chain 'C' and resid 48 through 55 removed outlier: 3.695A pdb=" N ALA C 52 " --> pdb=" O GLY C 48 " (cutoff:3.500A) Processing helix chain 'C' and resid 81 through 89 removed outlier: 3.699A pdb=" N CYS C 85 " --> pdb=" O ASP C 81 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN C 86 " --> pdb=" O VAL C 82 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ILE C 87 " --> pdb=" O GLN C 83 " (cutoff:3.500A) Processing helix chain 'C' and resid 206 through 212 Processing helix chain 'C' and resid 217 through 225 removed outlier: 3.728A pdb=" N LEU C 221 " --> pdb=" O THR C 217 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ASP C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N LEU C 223 " --> pdb=" O GLN C 219 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N PHE C 224 " --> pdb=" O ILE C 220 " (cutoff:3.500A) Processing helix chain 'C' and resid 270 through 281 Processing helix chain 'C' and resid 288 through 292 removed outlier: 3.835A pdb=" N TYR C 291 " --> pdb=" O PRO C 288 " (cutoff:3.500A) Processing helix chain 'C' and resid 318 through 329 removed outlier: 3.700A pdb=" N GLY C 329 " --> pdb=" O LEU C 325 " (cutoff:3.500A) Processing helix chain 'C' and resid 345 through 351 removed outlier: 3.507A pdb=" N GLU C 349 " --> pdb=" O PRO C 345 " (cutoff:3.500A) Processing helix chain 'C' and resid 358 through 371 Processing helix chain 'C' and resid 378 through 390 removed outlier: 4.355A pdb=" N PHE C 389 " --> pdb=" O PHE C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 398 through 408 Processing helix chain 'C' and resid 421 through 438 removed outlier: 4.400A pdb=" N ILE C 425 " --> pdb=" O SER C 421 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ILE C 426 " --> pdb=" O LYS C 422 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASP C 434 " --> pdb=" O LYS C 430 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE C 435 " --> pdb=" O LYS C 431 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG C 436 " --> pdb=" O LEU C 432 " (cutoff:3.500A) Processing helix chain 'C' and resid 455 through 480 removed outlier: 3.586A pdb=" N GLU C 461 " --> pdb=" O GLY C 457 " (cutoff:3.500A) Processing helix chain 'C' and resid 495 through 506 Processing helix chain 'C' and resid 519 through 528 Processing helix chain 'C' and resid 544 through 549 removed outlier: 3.839A pdb=" N ARG C 548 " --> pdb=" O GLY C 544 " (cutoff:3.500A) Processing helix chain 'C' and resid 670 through 674 removed outlier: 3.586A pdb=" N HIS C 673 " --> pdb=" O PHE C 670 " (cutoff:3.500A) Processing helix chain 'C' and resid 675 through 687 removed outlier: 3.575A pdb=" N ARG C 687 " --> pdb=" O ALA C 683 " (cutoff:3.500A) Processing helix chain 'C' and resid 704 through 712 removed outlier: 3.603A pdb=" N SER C 712 " --> pdb=" O VAL C 708 " (cutoff:3.500A) Processing helix chain 'C' and resid 819 through 825 removed outlier: 4.164A pdb=" N VAL C 823 " --> pdb=" O SER C 819 " (cutoff:3.500A) Processing helix chain 'C' and resid 860 through 865 removed outlier: 3.949A pdb=" N LYS C 864 " --> pdb=" O ALA C 860 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU C 865 " --> pdb=" O ALA C 861 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 860 through 865' Processing helix chain 'C' and resid 944 through 979 removed outlier: 3.645A pdb=" N ILE C 948 " --> pdb=" O ARG C 944 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ILE C 966 " --> pdb=" O GLU C 962 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N LEU C 967 " --> pdb=" O GLU C 963 " (cutoff:3.500A) Processing helix chain 'C' and resid 1006 through 1037 Processing helix chain 'C' and resid 1101 through 1106 removed outlier: 3.874A pdb=" N SER C1105 " --> pdb=" O LEU C1101 " (cutoff:3.500A) Processing helix chain 'C' and resid 1109 through 1130 removed outlier: 3.625A pdb=" N LEU C1113 " --> pdb=" O ILE C1109 " (cutoff:3.500A) Processing helix chain 'C' and resid 1138 through 1149 Processing helix chain 'C' and resid 1160 through 1164 removed outlier: 3.828A pdb=" N THR C1163 " --> pdb=" O ASP C1160 " (cutoff:3.500A) Processing helix chain 'C' and resid 1165 through 1176 removed outlier: 4.024A pdb=" N MET C1170 " --> pdb=" O ASP C1166 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG C1171 " --> pdb=" O GLU C1167 " (cutoff:3.500A) Processing helix chain 'C' and resid 1191 through 1202 removed outlier: 3.535A pdb=" N ILE C1195 " --> pdb=" O LYS C1191 " (cutoff:3.500A) Processing helix chain 'C' and resid 1238 through 1242 Processing helix chain 'C' and resid 1271 through 1281 removed outlier: 3.609A pdb=" N TYR C1281 " --> pdb=" O ALA C1277 " (cutoff:3.500A) Processing helix chain 'C' and resid 1283 through 1292 removed outlier: 3.768A pdb=" N LEU C1291 " --> pdb=" O LEU C1287 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR C1292 " --> pdb=" O GLN C1288 " (cutoff:3.500A) Processing helix chain 'C' and resid 1299 through 1311 removed outlier: 3.837A pdb=" N LYS C1303 " --> pdb=" O ASN C1299 " (cutoff:3.500A) Processing helix chain 'C' and resid 1320 through 1331 removed outlier: 3.583A pdb=" N ASN C1324 " --> pdb=" O PRO C1320 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 34 removed outlier: 3.557A pdb=" N SER D 34 " --> pdb=" O ILE D 30 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 81 removed outlier: 3.550A pdb=" N ARG D 81 " --> pdb=" O LEU D 78 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 100 removed outlier: 3.618A pdb=" N GLU D 100 " --> pdb=" O VAL D 97 " (cutoff:3.500A) Processing helix chain 'D' and resid 122 through 128 Processing helix chain 'D' and resid 131 through 140 removed outlier: 3.551A pdb=" N ILE D 135 " --> pdb=" O PRO D 131 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 172 removed outlier: 4.497A pdb=" N ASP D 167 " --> pdb=" O GLU D 163 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N PHE D 172 " --> pdb=" O ALA D 168 " (cutoff:3.500A) Processing helix chain 'D' and resid 181 through 192 removed outlier: 3.932A pdb=" N ILE D 185 " --> pdb=" O GLY D 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 194 through 204 Processing helix chain 'D' and resid 205 through 207 No H-bonds generated for 'chain 'D' and resid 205 through 207' Processing helix chain 'D' and resid 210 through 230 Processing helix chain 'D' and resid 233 through 238 removed outlier: 3.743A pdb=" N MET D 237 " --> pdb=" O PRO D 234 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE D 238 " --> pdb=" O GLU D 235 " (cutoff:3.500A) Processing helix chain 'D' and resid 263 through 284 removed outlier: 3.682A pdb=" N ASP D 284 " --> pdb=" O LYS D 280 " (cutoff:3.500A) Processing helix chain 'D' and resid 288 through 308 Processing helix chain 'D' and resid 336 through 341 Processing helix chain 'D' and resid 370 through 376 Processing helix chain 'D' and resid 377 through 388 Processing helix chain 'D' and resid 393 through 402 Processing helix chain 'D' and resid 430 through 432 No H-bonds generated for 'chain 'D' and resid 430 through 432' Processing helix chain 'D' and resid 450 through 452 No H-bonds generated for 'chain 'D' and resid 450 through 452' Processing helix chain 'D' and resid 453 through 458 Processing helix chain 'D' and resid 473 through 483 Processing helix chain 'D' and resid 504 through 514 removed outlier: 3.512A pdb=" N LEU D 508 " --> pdb=" O GLN D 504 " (cutoff:3.500A) Processing helix chain 'D' and resid 529 through 540 Processing helix chain 'D' and resid 574 through 581 removed outlier: 3.970A pdb=" N MET D 581 " --> pdb=" O ALA D 577 " (cutoff:3.500A) Processing helix chain 'D' and resid 588 through 592 removed outlier: 4.019A pdb=" N ILE D 591 " --> pdb=" O PRO D 588 " (cutoff:3.500A) Processing helix chain 'D' and resid 597 through 612 removed outlier: 4.180A pdb=" N ILE D 601 " --> pdb=" O GLY D 597 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER D 602 " --> pdb=" O LYS D 598 " (cutoff:3.500A) Processing helix chain 'D' and resid 614 through 636 removed outlier: 3.552A pdb=" N VAL D 618 " --> pdb=" O LEU D 614 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ILE D 619 " --> pdb=" O LYS D 615 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASP D 622 " --> pdb=" O VAL D 618 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ALA D 633 " --> pdb=" O PHE D 629 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ARG D 634 " --> pdb=" O ALA D 630 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY D 636 " --> pdb=" O ALA D 632 " (cutoff:3.500A) Processing helix chain 'D' and resid 649 through 671 removed outlier: 3.510A pdb=" N ILE D 653 " --> pdb=" O LYS D 649 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY D 671 " --> pdb=" O GLN D 667 " (cutoff:3.500A) Processing helix chain 'D' and resid 674 through 703 removed outlier: 4.105A pdb=" N ASN D 680 " --> pdb=" O GLY D 676 " (cutoff:3.500A) Processing helix chain 'D' and resid 720 through 728 Processing helix chain 'D' and resid 733 through 741 removed outlier: 3.719A pdb=" N ILE D 737 " --> pdb=" O SER D 733 " (cutoff:3.500A) Processing helix chain 'D' and resid 772 through 802 removed outlier: 3.668A pdb=" N THR D 776 " --> pdb=" O TYR D 772 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ALA D 791 " --> pdb=" O ALA D 787 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASP D 802 " --> pdb=" O ARG D 798 " (cutoff:3.500A) Processing helix chain 'D' and resid 867 through 876 removed outlier: 3.741A pdb=" N LEU D 871 " --> pdb=" O GLN D 867 " (cutoff:3.500A) Processing helix chain 'D' and resid 914 through 925 removed outlier: 3.913A pdb=" N ILE D 918 " --> pdb=" O ALA D 914 " (cutoff:3.500A) Processing helix chain 'D' and resid 1137 through 1147 Processing helix chain 'D' and resid 1216 through 1224 removed outlier: 3.825A pdb=" N ILE D1220 " --> pdb=" O ALA D1216 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU D1221 " --> pdb=" O PRO D1217 " (cutoff:3.500A) Processing helix chain 'D' and resid 1228 through 1245 removed outlier: 3.967A pdb=" N GLN D1244 " --> pdb=" O VAL D1240 " (cutoff:3.500A) Processing helix chain 'D' and resid 1250 through 1261 removed outlier: 3.882A pdb=" N ILE D1256 " --> pdb=" O HIS D1252 " (cutoff:3.500A) Processing helix chain 'D' and resid 1282 through 1294 removed outlier: 3.673A pdb=" N ARG D1290 " --> pdb=" O LYS D1286 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N GLU D1291 " --> pdb=" O ILE D1287 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU D1292 " --> pdb=" O ALA D1288 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA D1294 " --> pdb=" O ARG D1290 " (cutoff:3.500A) Processing helix chain 'D' and resid 1310 through 1315 Processing helix chain 'D' and resid 1328 through 1339 Processing helix chain 'D' and resid 1347 through 1354 removed outlier: 3.706A pdb=" N VAL D1351 " --> pdb=" O LEU D1347 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE D1352 " --> pdb=" O LYS D1348 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL D1353 " --> pdb=" O GLU D1349 " (cutoff:3.500A) Processing helix chain 'D' and resid 1359 through 1373 Processing helix chain 'E' and resid 7 through 13 Processing helix chain 'E' and resid 17 through 30 removed outlier: 3.631A pdb=" N LEU E 21 " --> pdb=" O PHE E 17 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN E 29 " --> pdb=" O ARG E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 45 through 57 removed outlier: 3.532A pdb=" N GLU E 55 " --> pdb=" O LEU E 51 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU E 56 " --> pdb=" O ARG E 52 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLY E 57 " --> pdb=" O GLU E 53 " (cutoff:3.500A) Processing helix chain 'E' and resid 60 through 81 Processing sheet with id=AA1, first strand: chain 'A' and resid 12 through 17 removed outlier: 5.370A pdb=" N LEU A 13 " --> pdb=" O GLU A 29 " (cutoff:3.500A) removed outlier: 8.028A pdb=" N GLU A 29 " --> pdb=" O LEU A 13 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N ASP A 15 " --> pdb=" O THR A 27 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N ASP A 199 " --> pdb=" O PRO A 30 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ARG A 182 " --> pdb=" O GLU A 206 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 98 through 105 removed outlier: 3.689A pdb=" N MET A 142 " --> pdb=" O LEU A 102 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N LYS A 104 " --> pdb=" O ILE A 140 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ILE A 140 " --> pdb=" O LYS A 104 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N GLN A 147 " --> pdb=" O VAL A 56 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N VAL A 56 " --> pdb=" O GLN A 147 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N GLY A 149 " --> pdb=" O CYS A 54 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N CYS A 54 " --> pdb=" O GLY A 149 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 90 through 92 Processing sheet with id=AA4, first strand: chain 'A' and resid 108 through 110 removed outlier: 3.860A pdb=" N CYS A 131 " --> pdb=" O VAL A 110 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 152 through 153 removed outlier: 3.896A pdb=" N VAL A 153 " --> pdb=" O ALA A 175 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA A 175 " --> pdb=" O VAL A 153 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'B' and resid 23 through 31 removed outlier: 6.636A pdb=" N ASP B 199 " --> pdb=" O PRO B 30 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 98 through 104 removed outlier: 4.005A pdb=" N GLU B 58 " --> pdb=" O LYS B 145 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N GLN B 147 " --> pdb=" O VAL B 56 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N VAL B 56 " --> pdb=" O GLN B 147 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N GLY B 149 " --> pdb=" O CYS B 54 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N CYS B 54 " --> pdb=" O GLY B 149 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 90 through 91 removed outlier: 3.807A pdb=" N ARG B 91 " --> pdb=" O GLU B 122 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU B 122 " --> pdb=" O ARG B 91 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'C' and resid 13 through 14 removed outlier: 6.628A pdb=" N LYS C 13 " --> pdb=" O ALA C1183 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 59 through 60 removed outlier: 4.094A pdb=" N ILE C 59 " --> pdb=" O LEU C 68 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LEU C 68 " --> pdb=" O ILE C 59 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N LEU C 68 " --> pdb=" O VAL C 103 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N VAL C 103 " --> pdb=" O LEU C 68 " (cutoff:3.500A) removed outlier: 5.386A pdb=" N TYR C 70 " --> pdb=" O ARG C 101 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ARG C 101 " --> pdb=" O TYR C 70 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER C 72 " --> pdb=" O LYS C 99 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N ALA C 94 " --> pdb=" O GLU C 126 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLU C 126 " --> pdb=" O ALA C 94 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N LEU C 96 " --> pdb=" O MET C 124 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N MET C 124 " --> pdb=" O LEU C 96 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU C 100 " --> pdb=" O GLN C 120 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN C 120 " --> pdb=" O LEU C 100 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 136 through 137 removed outlier: 3.818A pdb=" N GLN C 513 " --> pdb=" O VAL C 144 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 451 through 454 removed outlier: 3.613A pdb=" N SER C 531 " --> pdb=" O SER C 147 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 154 through 160 removed outlier: 3.684A pdb=" N LEU C 171 " --> pdb=" O ASP C 160 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N TYR C 172 " --> pdb=" O PHE C 188 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 228 through 230 Processing sheet with id=AB6, first strand: chain 'C' and resid 255 through 257 removed outlier: 6.995A pdb=" N ALA C 257 " --> pdb=" O VAL C 261 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N VAL C 261 " --> pdb=" O ALA C 257 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 580 through 581 removed outlier: 6.892A pdb=" N LEU C 587 " --> pdb=" O LEU C 606 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N LEU C 606 " --> pdb=" O LEU C 587 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N THR C 589 " --> pdb=" O HIS C 604 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N HIS C 604 " --> pdb=" O THR C 589 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N TYR C 591 " --> pdb=" O GLU C 602 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N GLU C 602 " --> pdb=" O TYR C 591 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LYS C 593 " --> pdb=" O THR C 600 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 580 through 581 Processing sheet with id=AB9, first strand: chain 'C' and resid 616 through 617 Processing sheet with id=AC1, first strand: chain 'C' and resid 716 through 717 removed outlier: 6.628A pdb=" N ALA C 716 " --> pdb=" O LEU C 783 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 749 through 752 removed outlier: 5.985A pdb=" N LYS C 735 " --> pdb=" O VAL C 724 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N VAL C 724 " --> pdb=" O LYS C 735 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 757 through 758 Processing sheet with id=AC4, first strand: chain 'C' and resid 817 through 818 removed outlier: 8.701A pdb=" N ILE C1096 " --> pdb=" O ASN C 799 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N ARG C 801 " --> pdb=" O ILE C1096 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N LEU C1098 " --> pdb=" O ARG C 801 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ALA C 803 " --> pdb=" O LEU C1098 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET C 800 " --> pdb=" O MET C1230 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N THR C1226 " --> pdb=" O PHE C 804 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 817 through 818 removed outlier: 8.701A pdb=" N ILE C1096 " --> pdb=" O ASN C 799 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N ARG C 801 " --> pdb=" O ILE C1096 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N LEU C1098 " --> pdb=" O ARG C 801 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ALA C 803 " --> pdb=" O LEU C1098 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET C 800 " --> pdb=" O MET C1230 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N THR C1226 " --> pdb=" O PHE C 804 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE C1210 " --> pdb=" O VAL C1225 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 830 through 841 removed outlier: 3.602A pdb=" N SER C 840 " --> pdb=" O LYS C1048 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LYS C1048 " --> pdb=" O SER C 840 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ASP C 930 " --> pdb=" O TYR C1053 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N ALA C1055 " --> pdb=" O VAL C 928 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N VAL C 928 " --> pdb=" O ALA C1055 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 882 through 884 removed outlier: 3.671A pdb=" N VAL C 884 " --> pdb=" O LEU C 918 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 887 through 888 removed outlier: 3.673A pdb=" N LYS C 914 " --> pdb=" O THR C 888 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 1244 through 1246 removed outlier: 6.869A pdb=" N CYS D 366 " --> pdb=" O VAL D 440 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N ILE D 442 " --> pdb=" O CYS D 366 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N LEU D 368 " --> pdb=" O ILE D 442 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N ILE D 447 " --> pdb=" O ARG D 352 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N VAL D 354 " --> pdb=" O ILE D 447 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 1269 through 1270 Processing sheet with id=AD2, first strand: chain 'C' and resid 1335 through 1340 Processing sheet with id=AD3, first strand: chain 'D' and resid 104 through 111 removed outlier: 6.671A pdb=" N THR D 240 " --> pdb=" O LEU D 107 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 144 through 145 removed outlier: 3.784A pdb=" N LEU D 160 " --> pdb=" O TYR D 144 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 547 through 556 removed outlier: 3.807A pdb=" N VAL D 550 " --> pdb=" O LYS D 570 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LYS D 570 " --> pdb=" O VAL D 550 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 706 through 708 Processing sheet with id=AD7, first strand: chain 'D' and resid 820 through 822 Processing sheet with id=AD8, first strand: chain 'D' and resid 949 through 951 removed outlier: 6.591A pdb=" N ILE D 950 " --> pdb=" O VAL D1017 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASN D1019 " --> pdb=" O VAL D1002 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL D1002 " --> pdb=" O ASN D1019 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'D' and resid 957 through 961 removed outlier: 3.527A pdb=" N SER D 961 " --> pdb=" O GLU D 981 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU D 981 " --> pdb=" O SER D 961 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLU D 993 " --> pdb=" O LEU D 984 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 966 through 967 Processing sheet with id=AE2, first strand: chain 'D' and resid 1077 through 1081 removed outlier: 3.942A pdb=" N GLY D1033 " --> pdb=" O ILE D1115 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 1046 through 1049 removed outlier: 4.131A pdb=" N GLN D1049 " --> pdb=" O SER D1058 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N SER D1058 " --> pdb=" O GLN D1049 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA D1105 " --> pdb=" O VAL D1061 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 1162 through 1165 removed outlier: 3.835A pdb=" N LEU D1175 " --> pdb=" O GLU D1188 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLU D1188 " --> pdb=" O LEU D1175 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 1279 through 1281 removed outlier: 6.717A pdb=" N THR D1301 " --> pdb=" O VAL D1267 " (cutoff:3.500A) 874 hydrogen bonds defined for protein. 2469 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 59 hydrogen bonds 118 hydrogen bond angles 0 basepair planarities 22 basepair parallelities 34 stacking parallelities Total time for adding SS restraints: 11.61 Time building geometry restraints manager: 7.45 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: 7988 1.34 - 1.46: 3735 1.46 - 1.57: 14100 1.57 - 1.69: 105 1.69 - 1.81: 184 Bond restraints: 26112 Sorted by residual: bond pdb=" C3' DC G -7 " pdb=" O3' DC G -7 " ideal model delta sigma weight residual 1.422 1.487 -0.065 3.00e-02 1.11e+03 4.65e+00 bond pdb=" C GLU D 925 " pdb=" N PRO D 926 " ideal model delta sigma weight residual 1.334 1.380 -0.047 2.34e-02 1.83e+03 3.95e+00 bond pdb=" N THR D 208 " pdb=" CA THR D 208 " ideal model delta sigma weight residual 1.460 1.482 -0.022 1.42e-02 4.96e+03 2.44e+00 bond pdb=" C ALA D 426 " pdb=" N PRO D 427 " ideal model delta sigma weight residual 1.334 1.370 -0.036 2.34e-02 1.83e+03 2.40e+00 bond pdb=" CA THR D 208 " pdb=" CB THR D 208 " ideal model delta sigma weight residual 1.527 1.551 -0.024 1.61e-02 3.86e+03 2.17e+00 ... (remaining 26107 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.57: 35201 2.57 - 5.14: 256 5.14 - 7.72: 25 7.72 - 10.29: 9 10.29 - 12.86: 1 Bond angle restraints: 35492 Sorted by residual: angle pdb=" C GLU D 207 " pdb=" N THR D 208 " pdb=" CA THR D 208 " ideal model delta sigma weight residual 122.82 128.55 -5.73 1.42e+00 4.96e-01 1.63e+01 angle pdb=" C ASP C 280 " pdb=" N ASP C 281 " pdb=" CA ASP C 281 " ideal model delta sigma weight residual 121.54 128.94 -7.40 1.91e+00 2.74e-01 1.50e+01 angle pdb=" C THR C 595 " pdb=" N ASP C 596 " pdb=" CA ASP C 596 " ideal model delta sigma weight residual 121.54 128.78 -7.24 1.91e+00 2.74e-01 1.44e+01 angle pdb=" C ALA C 852 " pdb=" N ASP C 853 " pdb=" CA ASP C 853 " ideal model delta sigma weight residual 122.36 127.64 -5.28 1.42e+00 4.96e-01 1.38e+01 angle pdb=" CA LEU D1261 " pdb=" CB LEU D1261 " pdb=" CG LEU D1261 " ideal model delta sigma weight residual 116.30 129.16 -12.86 3.50e+00 8.16e-02 1.35e+01 ... (remaining 35487 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 36.00: 15567 36.00 - 71.99: 366 71.99 - 107.99: 26 107.99 - 143.99: 0 143.99 - 179.98: 1 Dihedral angle restraints: 15960 sinusoidal: 6971 harmonic: 8989 Sorted by residual: dihedral pdb=" C4' DC G -7 " pdb=" C3' DC G -7 " pdb=" O3' DC G -7 " pdb=" P DG G -6 " ideal model delta sinusoidal sigma weight residual 220.00 40.02 179.98 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" CA LEU C 237 " pdb=" C LEU C 237 " pdb=" N GLN C 238 " pdb=" CA GLN C 238 " ideal model delta harmonic sigma weight residual 180.00 -161.84 -18.16 0 5.00e+00 4.00e-02 1.32e+01 dihedral pdb=" CA ALA D 426 " pdb=" C ALA D 426 " pdb=" N PRO D 427 " pdb=" CA PRO D 427 " ideal model delta harmonic sigma weight residual 180.00 163.12 16.88 0 5.00e+00 4.00e-02 1.14e+01 ... (remaining 15957 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 3214 0.049 - 0.098: 630 0.098 - 0.147: 194 0.147 - 0.196: 22 0.196 - 0.245: 4 Chirality restraints: 4064 Sorted by residual: chirality pdb=" CB ILE C1076 " pdb=" CA ILE C1076 " pdb=" CG1 ILE C1076 " pdb=" CG2 ILE C1076 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.50e+00 chirality pdb=" CB VAL D1027 " pdb=" CA VAL D1027 " pdb=" CG1 VAL D1027 " pdb=" CG2 VAL D1027 " both_signs ideal model delta sigma weight residual False -2.63 -2.39 -0.24 2.00e-01 2.50e+01 1.46e+00 chirality pdb=" CB ILE C 850 " pdb=" CA ILE C 850 " pdb=" CG1 ILE C 850 " pdb=" CG2 ILE C 850 " both_signs ideal model delta sigma weight residual False 2.64 2.88 -0.23 2.00e-01 2.50e+01 1.36e+00 ... (remaining 4061 not shown) Planarity restraints: 4454 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASP C 485 " 0.011 2.00e-02 2.50e+03 2.34e-02 5.50e+00 pdb=" CG ASP C 485 " -0.041 2.00e-02 2.50e+03 pdb=" OD1 ASP C 485 " 0.015 2.00e-02 2.50e+03 pdb=" OD2 ASP C 485 " 0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C HIS C 551 " 0.036 5.00e-02 4.00e+02 5.49e-02 4.82e+00 pdb=" N PRO C 552 " -0.095 5.00e-02 4.00e+02 pdb=" CA PRO C 552 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO C 552 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU D1138 " -0.034 5.00e-02 4.00e+02 5.10e-02 4.17e+00 pdb=" N PRO D1139 " 0.088 5.00e-02 4.00e+02 pdb=" CA PRO D1139 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO D1139 " -0.029 5.00e-02 4.00e+02 ... (remaining 4451 not shown) Histogram of nonbonded interaction distances: 2.18 - 2.73: 1161 2.73 - 3.27: 22084 3.27 - 3.81: 39391 3.81 - 4.36: 46723 4.36 - 4.90: 80617 Nonbonded interactions: 189976 Sorted by model distance: nonbonded pdb=" OD1 ASP D 464 " pdb="MG MG D1503 " model vdw 2.184 2.170 nonbonded pdb=" OD2 ASP D 464 " pdb="MG MG D1503 " model vdw 2.241 2.170 nonbonded pdb=" OD1 ASP D 462 " pdb="MG MG D1503 " model vdw 2.278 2.170 nonbonded pdb=" OD1 ASP D 460 " pdb="MG MG D1503 " model vdw 2.324 2.170 nonbonded pdb=" O GLY D 613 " pdb=" OG1 THR D 617 " model vdw 2.326 3.040 ... (remaining 189971 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 7 through 158 or resid 168 through 205 or (resid 206 and ( \ name N or name CA or name C or name O or name CB )) or resid 207 through 233)) selection = (chain 'B' and (resid 7 through 190 or (resid 191 and (name N or name CA or name \ C or name O or name CB )) or resid 192 through 233)) } 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 individual isotropic 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: 1.850 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.910 Check model and map are aligned: 0.160 Set scattering table: 0.210 Process input model: 66.150 Find NCS groups from input model: 0.610 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.650 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 72.670 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6986 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.402 26117 Z= 0.195 Angle : 0.570 12.862 35492 Z= 0.317 Chirality : 0.044 0.245 4064 Planarity : 0.005 0.055 4454 Dihedral : 14.293 179.982 10176 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 2.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 0.04 % Allowed : 5.25 % Favored : 94.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -4.01 (0.11), residues: 3107 helix: -3.01 (0.10), residues: 991 sheet: -1.19 (0.26), residues: 373 loop : -2.86 (0.11), residues: 1743 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP D1193 HIS 0.003 0.000 HIS D 430 PHE 0.032 0.001 PHE C1025 TYR 0.010 0.001 TYR C 62 ARG 0.007 0.000 ARG E 3 Details of bonding type rmsd hydrogen bonds : bond 0.18926 ( 923) hydrogen bonds : angle 6.97293 ( 2587) metal coordination : bond 0.30672 ( 5) covalent geometry : bond 0.00253 (26112) covalent geometry : angle 0.56969 (35492) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 534 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 533 time to evaluate : 2.938 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 129 VAL cc_start: 0.7292 (m) cc_final: 0.7069 (p) REVERT: C 46 GLN cc_start: 0.5720 (tt0) cc_final: 0.5511 (tm-30) REVERT: C 1053 TYR cc_start: 0.8606 (m-80) cc_final: 0.8323 (m-80) REVERT: C 1140 LYS cc_start: 0.7203 (ttpt) cc_final: 0.6815 (ptmt) REVERT: C 1231 TYR cc_start: 0.9047 (t80) cc_final: 0.8743 (t80) REVERT: C 1290 MET cc_start: 0.8437 (tpp) cc_final: 0.8196 (mmt) REVERT: C 1292 THR cc_start: 0.8519 (p) cc_final: 0.8095 (p) REVERT: D 460 ASP cc_start: 0.8337 (p0) cc_final: 0.8105 (p0) REVERT: D 484 MET cc_start: 0.9340 (mtp) cc_final: 0.9049 (mtm) REVERT: D 716 GLN cc_start: 0.8018 (pt0) cc_final: 0.7748 (pt0) outliers start: 1 outliers final: 1 residues processed: 534 average time/residue: 0.4534 time to fit residues: 354.4450 Evaluate side-chains 312 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 311 time to evaluate : 2.745 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 266 optimal weight: 9.9990 chunk 239 optimal weight: 6.9990 chunk 132 optimal weight: 2.9990 chunk 81 optimal weight: 0.9980 chunk 161 optimal weight: 4.9990 chunk 127 optimal weight: 0.9990 chunk 247 optimal weight: 0.7980 chunk 95 optimal weight: 2.9990 chunk 150 optimal weight: 2.9990 chunk 184 optimal weight: 8.9990 chunk 286 optimal weight: 4.9990 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 18 GLN A 75 GLN A 147 GLN C 31 GLN C 36 GLN C 69 GLN C 83 GLN C 133 ASN C 150 HIS C 219 GLN C 258 ASN C 330 HIS C 463 GLN C 618 GLN C 620 ASN C 834 GLN C 856 ASN C1008 GLN D 164 GLN D 232 ASN D 266 ASN D 277 ASN D 294 ASN D 335 GLN D 419 HIS D 489 ASN D 504 GLN D 560 ASN D 669 GLN D 861 ASN D 865 HIS D 875 ASN D1084 GLN D1235 ASN E 15 ASN E 29 GLN E 73 GLN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4147 r_free = 0.4147 target = 0.197095 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3812 r_free = 0.3812 target = 0.165305 restraints weight = 32165.436| |-----------------------------------------------------------------------------| r_work (start): 0.3792 rms_B_bonded: 2.34 r_work (final): 0.3792 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7385 moved from start: 0.2576 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 26117 Z= 0.186 Angle : 0.600 12.263 35492 Z= 0.309 Chirality : 0.044 0.185 4064 Planarity : 0.005 0.053 4454 Dihedral : 12.977 174.390 4061 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 5.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 1.65 % Allowed : 11.55 % Favored : 86.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -2.25 (0.13), residues: 3107 helix: -0.53 (0.15), residues: 1017 sheet: -0.69 (0.26), residues: 378 loop : -2.38 (0.12), residues: 1712 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP D 236 HIS 0.009 0.001 HIS D 430 PHE 0.018 0.002 PHE D 620 TYR 0.018 0.002 TYR D 75 ARG 0.006 0.001 ARG E 52 Details of bonding type rmsd hydrogen bonds : bond 0.04177 ( 923) hydrogen bonds : angle 4.46312 ( 2587) metal coordination : bond 0.01714 ( 5) covalent geometry : bond 0.00442 (26112) covalent geometry : angle 0.60044 (35492) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 382 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 338 time to evaluate : 2.890 Fit side-chains revert: symmetry clash REVERT: A 97 GLU cc_start: 0.7220 (mm-30) cc_final: 0.6943 (mm-30) REVERT: A 186 ASN cc_start: 0.8139 (p0) cc_final: 0.7935 (p0) REVERT: A 205 MET cc_start: 0.8072 (ptm) cc_final: 0.7813 (ptm) REVERT: C 178 PRO cc_start: 0.9319 (Cg_endo) cc_final: 0.8902 (Cg_exo) REVERT: C 1158 LYS cc_start: 0.7949 (mttp) cc_final: 0.7531 (mttt) REVERT: C 1231 TYR cc_start: 0.8994 (t80) cc_final: 0.8735 (t80) REVERT: C 1297 ASP cc_start: 0.7920 (m-30) cc_final: 0.7513 (m-30) REVERT: D 301 GLU cc_start: 0.7209 (mm-30) cc_final: 0.6778 (mm-30) REVERT: D 330 MET cc_start: 0.6182 (ptp) cc_final: 0.5924 (ptp) REVERT: D 641 ILE cc_start: 0.8035 (OUTLIER) cc_final: 0.7832 (tp) REVERT: D 821 MET cc_start: 0.4422 (mmm) cc_final: 0.4182 (mmm) outliers start: 44 outliers final: 24 residues processed: 367 average time/residue: 0.3771 time to fit residues: 219.2008 Evaluate side-chains 305 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 280 time to evaluate : 2.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 51 MET Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 188 PHE Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 650 VAL Chi-restraints excluded: chain C residue 663 VAL Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1298 VAL Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 554 GLU Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 825 VAL Chi-restraints excluded: chain D residue 1060 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain E residue 4 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 82 optimal weight: 7.9990 chunk 192 optimal weight: 3.9990 chunk 199 optimal weight: 9.9990 chunk 174 optimal weight: 0.6980 chunk 262 optimal weight: 8.9990 chunk 208 optimal weight: 0.9980 chunk 55 optimal weight: 9.9990 chunk 209 optimal weight: 1.9990 chunk 130 optimal weight: 0.0670 chunk 56 optimal weight: 0.7980 chunk 194 optimal weight: 7.9990 overall best weight: 0.9120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 18 GLN B 23 HIS B 186 ASN ** C 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 620 ASN C1256 GLN D 94 GLN D 335 GLN D 489 ASN D 495 ASN D 777 HIS E 29 GLN E 31 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4149 r_free = 0.4149 target = 0.197216 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3835 r_free = 0.3835 target = 0.166942 restraints weight = 32243.195| |-----------------------------------------------------------------------------| r_work (start): 0.3832 rms_B_bonded: 2.17 r_work (final): 0.3832 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7340 moved from start: 0.2791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 26117 Z= 0.110 Angle : 0.468 9.936 35492 Z= 0.241 Chirality : 0.040 0.143 4064 Planarity : 0.003 0.053 4454 Dihedral : 12.840 174.389 4061 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 5.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.09 % Favored : 97.91 % Rotamer: Outliers : 1.73 % Allowed : 13.77 % Favored : 84.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -1.54 (0.14), residues: 3107 helix: 0.37 (0.17), residues: 1021 sheet: -0.51 (0.26), residues: 394 loop : -2.12 (0.13), residues: 1692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP D 236 HIS 0.005 0.001 HIS C 551 PHE 0.013 0.001 PHE C 390 TYR 0.010 0.001 TYR D 360 ARG 0.009 0.000 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.03252 ( 923) hydrogen bonds : angle 4.10623 ( 2587) metal coordination : bond 0.00492 ( 5) covalent geometry : bond 0.00258 (26112) covalent geometry : angle 0.46773 (35492) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 340 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 294 time to evaluate : 2.588 Fit side-chains revert: symmetry clash REVERT: A 51 MET cc_start: 0.8008 (OUTLIER) cc_final: 0.7778 (mmt) REVERT: A 205 MET cc_start: 0.8048 (ptm) cc_final: 0.7814 (ptm) REVERT: C 964 LEU cc_start: 0.5004 (pp) cc_final: 0.4148 (mp) REVERT: C 1158 LYS cc_start: 0.7934 (mttp) cc_final: 0.7530 (mttt) REVERT: C 1297 ASP cc_start: 0.7739 (m-30) cc_final: 0.7513 (m-30) REVERT: C 1304 MET cc_start: 0.8780 (tpt) cc_final: 0.8571 (tpt) REVERT: D 341 ASN cc_start: 0.7998 (m-40) cc_final: 0.7796 (m110) REVERT: D 348 ASP cc_start: 0.8814 (m-30) cc_final: 0.8573 (m-30) REVERT: D 641 ILE cc_start: 0.8265 (OUTLIER) cc_final: 0.8051 (tp) REVERT: D 867 GLN cc_start: 0.5027 (mp10) cc_final: 0.4616 (pp30) REVERT: D 992 LYS cc_start: 0.6234 (mmmm) cc_final: 0.5474 (mmtp) outliers start: 46 outliers final: 32 residues processed: 324 average time/residue: 0.3413 time to fit residues: 180.1122 Evaluate side-chains 305 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 271 time to evaluate : 2.691 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 51 MET Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain C residue 188 PHE Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 420 LEU Chi-restraints excluded: chain C residue 425 ILE Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1248 THR Chi-restraints excluded: chain C residue 1254 VAL Chi-restraints excluded: chain C residue 1298 VAL Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 212 THR Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 554 GLU Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain E residue 19 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 87 optimal weight: 4.9990 chunk 130 optimal weight: 0.0470 chunk 191 optimal weight: 1.9990 chunk 186 optimal weight: 4.9990 chunk 91 optimal weight: 10.0000 chunk 59 optimal weight: 0.6980 chunk 236 optimal weight: 3.9990 chunk 213 optimal weight: 0.7980 chunk 45 optimal weight: 5.9990 chunk 309 optimal weight: 1.9990 chunk 144 optimal weight: 3.9990 overall best weight: 1.1082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 335 GLN D 777 HIS D 865 HIS E 29 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4105 r_free = 0.4105 target = 0.192984 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3791 r_free = 0.3791 target = 0.162852 restraints weight = 32453.514| |-----------------------------------------------------------------------------| r_work (start): 0.3790 rms_B_bonded: 2.19 r_work: 0.3458 rms_B_bonded: 4.60 restraints_weight: 0.5000 r_work (final): 0.3458 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7790 moved from start: 0.3219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 26117 Z= 0.122 Angle : 0.475 10.783 35492 Z= 0.245 Chirality : 0.040 0.141 4064 Planarity : 0.003 0.050 4454 Dihedral : 12.797 173.648 4061 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 5.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 2.21 % Allowed : 14.85 % Favored : 82.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -1.07 (0.15), residues: 3107 helix: 0.89 (0.17), residues: 1015 sheet: -0.29 (0.26), residues: 392 loop : -1.91 (0.13), residues: 1700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 183 HIS 0.006 0.001 HIS D 430 PHE 0.013 0.001 PHE D 668 TYR 0.015 0.001 TYR D 555 ARG 0.009 0.000 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.03203 ( 923) hydrogen bonds : angle 3.95410 ( 2587) metal coordination : bond 0.00340 ( 5) covalent geometry : bond 0.00292 (26112) covalent geometry : angle 0.47542 (35492) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 341 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 282 time to evaluate : 2.600 Fit side-chains REVERT: A 188 GLU cc_start: 0.7669 (mt-10) cc_final: 0.7386 (mm-30) REVERT: A 205 MET cc_start: 0.8237 (ptm) cc_final: 0.8003 (ptm) REVERT: C 429 MET cc_start: 0.8806 (mtm) cc_final: 0.8511 (mtt) REVERT: C 964 LEU cc_start: 0.4883 (pp) cc_final: 0.4019 (mp) REVERT: C 1304 MET cc_start: 0.8953 (tpt) cc_final: 0.8694 (tpt) REVERT: D 118 LYS cc_start: 0.7661 (mmmt) cc_final: 0.7368 (mttm) REVERT: D 301 GLU cc_start: 0.7566 (mm-30) cc_final: 0.6963 (mm-30) REVERT: D 341 ASN cc_start: 0.8356 (m-40) cc_final: 0.8113 (m110) REVERT: D 822 MET cc_start: 0.6525 (tpp) cc_final: 0.6127 (mmp) REVERT: D 867 GLN cc_start: 0.5455 (mp10) cc_final: 0.5051 (pp30) outliers start: 59 outliers final: 39 residues processed: 322 average time/residue: 0.3566 time to fit residues: 187.6200 Evaluate side-chains 297 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 258 time to evaluate : 2.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 229 GLU Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 663 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 781 ASP Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1064 ASP Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1248 THR Chi-restraints excluded: chain C residue 1254 VAL Chi-restraints excluded: chain C residue 1295 SER Chi-restraints excluded: chain C residue 1298 VAL Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 212 THR Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 554 GLU Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 864 LEU Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain E residue 4 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 310 optimal weight: 6.9990 chunk 32 optimal weight: 0.0270 chunk 71 optimal weight: 10.0000 chunk 18 optimal weight: 7.9990 chunk 303 optimal weight: 1.9990 chunk 139 optimal weight: 10.0000 chunk 148 optimal weight: 2.9990 chunk 51 optimal weight: 3.9990 chunk 144 optimal weight: 0.6980 chunk 161 optimal weight: 0.9980 chunk 23 optimal weight: 0.3980 overall best weight: 0.8240 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 335 GLN D 365 GLN D 495 ASN D 777 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4111 r_free = 0.4111 target = 0.193587 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 104)---------------| | r_work = 0.3701 r_free = 0.3701 target = 0.157247 restraints weight = 32295.874| |-----------------------------------------------------------------------------| r_work (start): 0.3671 rms_B_bonded: 3.31 r_work: 0.3351 rms_B_bonded: 4.40 restraints_weight: 0.5000 r_work (final): 0.3351 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7960 moved from start: 0.3418 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 26117 Z= 0.104 Angle : 0.451 10.066 35492 Z= 0.233 Chirality : 0.040 0.143 4064 Planarity : 0.003 0.050 4454 Dihedral : 12.763 173.981 4061 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 5.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 2.18 % Allowed : 15.68 % Favored : 82.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -0.74 (0.15), residues: 3107 helix: 1.20 (0.17), residues: 1019 sheet: -0.01 (0.27), residues: 373 loop : -1.75 (0.14), residues: 1715 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 183 HIS 0.005 0.001 HIS D 430 PHE 0.023 0.001 PHE C 337 TYR 0.012 0.001 TYR D 360 ARG 0.010 0.000 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.02904 ( 923) hydrogen bonds : angle 3.83102 ( 2587) metal coordination : bond 0.00140 ( 5) covalent geometry : bond 0.00242 (26112) covalent geometry : angle 0.45057 (35492) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 263 time to evaluate : 2.855 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 51 MET cc_start: 0.8651 (mmt) cc_final: 0.8385 (mmp) REVERT: A 188 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7574 (mm-30) REVERT: A 205 MET cc_start: 0.8258 (ptm) cc_final: 0.8028 (ptm) REVERT: C 429 MET cc_start: 0.8752 (mtm) cc_final: 0.8442 (mtt) REVERT: C 864 LYS cc_start: 0.8141 (tppt) cc_final: 0.7833 (mmmt) REVERT: C 964 LEU cc_start: 0.4153 (pp) cc_final: 0.3268 (mp) REVERT: C 1034 ARG cc_start: 0.6520 (tpp-160) cc_final: 0.6059 (mtm110) REVERT: D 29 MET cc_start: 0.7244 (ttp) cc_final: 0.6985 (tpt) REVERT: D 341 ASN cc_start: 0.8615 (m-40) cc_final: 0.8414 (m110) REVERT: D 348 ASP cc_start: 0.9184 (m-30) cc_final: 0.8904 (m-30) REVERT: D 697 MET cc_start: 0.8517 (ttp) cc_final: 0.8199 (tmm) REVERT: D 837 ASP cc_start: 0.7094 (m-30) cc_final: 0.6884 (m-30) REVERT: D 867 GLN cc_start: 0.5352 (mp10) cc_final: 0.4802 (pp30) REVERT: D 881 LYS cc_start: 0.6522 (tttp) cc_final: 0.6300 (tptp) outliers start: 58 outliers final: 45 residues processed: 307 average time/residue: 0.3519 time to fit residues: 174.8097 Evaluate side-chains 301 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 256 time to evaluate : 2.530 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 229 GLU Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain C residue 124 MET Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 420 LEU Chi-restraints excluded: chain C residue 425 ILE Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 781 ASP Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1064 ASP Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1248 THR Chi-restraints excluded: chain C residue 1254 VAL Chi-restraints excluded: chain C residue 1295 SER Chi-restraints excluded: chain C residue 1298 VAL Chi-restraints excluded: chain D residue 80 HIS Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 212 THR Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 624 ILE Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 237 optimal weight: 4.9990 chunk 48 optimal weight: 5.9990 chunk 278 optimal weight: 5.9990 chunk 80 optimal weight: 10.0000 chunk 153 optimal weight: 4.9990 chunk 19 optimal weight: 4.9990 chunk 314 optimal weight: 9.9990 chunk 113 optimal weight: 0.6980 chunk 152 optimal weight: 3.9990 chunk 165 optimal weight: 5.9990 chunk 264 optimal weight: 0.9990 overall best weight: 3.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C1256 GLN ** D 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 335 GLN D 365 GLN D 495 ASN D 777 HIS D 861 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3975 r_free = 0.3975 target = 0.180704 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 74)----------------| | r_work = 0.3550 r_free = 0.3550 target = 0.143806 restraints weight = 32170.699| |-----------------------------------------------------------------------------| r_work (start): 0.3482 rms_B_bonded: 3.29 r_work: 0.3143 rms_B_bonded: 4.15 restraints_weight: 0.5000 r_work (final): 0.3143 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8117 moved from start: 0.4436 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.059 26117 Z= 0.282 Angle : 0.663 14.294 35492 Z= 0.344 Chirality : 0.046 0.176 4064 Planarity : 0.005 0.063 4454 Dihedral : 13.057 170.104 4061 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 7.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 3.08 % Allowed : 16.17 % Favored : 80.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -1.17 (0.14), residues: 3107 helix: 0.55 (0.16), residues: 1031 sheet: -0.40 (0.25), residues: 405 loop : -1.80 (0.14), residues: 1671 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP D 868 HIS 0.010 0.002 HIS D 545 PHE 0.021 0.002 PHE D 377 TYR 0.016 0.002 TYR C 123 ARG 0.011 0.001 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.04988 ( 923) hydrogen bonds : angle 4.39948 ( 2587) metal coordination : bond 0.00509 ( 5) covalent geometry : bond 0.00685 (26112) covalent geometry : angle 0.66339 (35492) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 361 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 279 time to evaluate : 2.833 Fit side-chains REVERT: A 23 HIS cc_start: 0.8367 (OUTLIER) cc_final: 0.8159 (p-80) REVERT: A 186 ASN cc_start: 0.8588 (p0) cc_final: 0.8376 (p0) REVERT: A 205 MET cc_start: 0.8250 (ptm) cc_final: 0.7981 (ptm) REVERT: C 465 ARG cc_start: 0.8546 (tmt170) cc_final: 0.7460 (ttm170) REVERT: C 864 LYS cc_start: 0.8192 (tppt) cc_final: 0.7899 (mmmt) REVERT: C 915 ASP cc_start: 0.5354 (OUTLIER) cc_final: 0.4854 (t0) REVERT: C 964 LEU cc_start: 0.4470 (pp) cc_final: 0.3793 (mp) REVERT: C 1016 GLU cc_start: 0.4307 (OUTLIER) cc_final: 0.4067 (pp20) REVERT: C 1160 ASP cc_start: 0.7387 (t0) cc_final: 0.7148 (t0) REVERT: D 140 TYR cc_start: 0.6992 (m-10) cc_final: 0.6614 (m-80) REVERT: D 604 MET cc_start: 0.8228 (ttp) cc_final: 0.7948 (ttp) REVERT: D 802 ASP cc_start: 0.7846 (m-30) cc_final: 0.7601 (m-30) REVERT: D 822 MET cc_start: 0.6462 (tpp) cc_final: 0.6012 (mmp) REVERT: D 867 GLN cc_start: 0.5461 (mp10) cc_final: 0.4679 (pp30) REVERT: D 1330 ARG cc_start: 0.7651 (mtm110) cc_final: 0.7374 (ttp-170) outliers start: 82 outliers final: 52 residues processed: 342 average time/residue: 0.3540 time to fit residues: 194.9597 Evaluate side-chains 313 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 258 time to evaluate : 2.951 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 HIS Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 173 VAL Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 229 GLU Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain C residue 127 ILE Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 414 ILE Chi-restraints excluded: chain C residue 425 ILE Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 663 VAL Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 781 ASP Chi-restraints excluded: chain C residue 915 ASP Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1016 GLU Chi-restraints excluded: chain C residue 1047 LEU Chi-restraints excluded: chain C residue 1064 ASP Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1248 THR Chi-restraints excluded: chain C residue 1295 SER Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 624 ILE Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 864 LEU Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1298 VAL Chi-restraints excluded: chain E residue 4 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 263 optimal weight: 0.6980 chunk 101 optimal weight: 2.9990 chunk 59 optimal weight: 3.9990 chunk 117 optimal weight: 2.9990 chunk 70 optimal weight: 8.9990 chunk 123 optimal weight: 0.0980 chunk 181 optimal weight: 1.9990 chunk 240 optimal weight: 4.9990 chunk 165 optimal weight: 0.7980 chunk 37 optimal weight: 5.9990 chunk 8 optimal weight: 8.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1256 GLN D 186 GLN D 335 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4011 r_free = 0.4011 target = 0.184211 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.145910 restraints weight = 32324.829| |-----------------------------------------------------------------------------| r_work (start): 0.3557 rms_B_bonded: 2.77 r_work: 0.3191 rms_B_bonded: 4.19 restraints_weight: 0.5000 r_work (final): 0.3191 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8056 moved from start: 0.4411 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 26117 Z= 0.135 Angle : 0.506 11.048 35492 Z= 0.263 Chirality : 0.041 0.156 4064 Planarity : 0.004 0.051 4454 Dihedral : 12.876 170.798 4061 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer: Outliers : 2.44 % Allowed : 17.59 % Favored : 79.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -0.78 (0.15), residues: 3107 helix: 1.01 (0.17), residues: 1017 sheet: -0.21 (0.26), residues: 404 loop : -1.63 (0.14), residues: 1686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 183 HIS 0.006 0.001 HIS D 430 PHE 0.012 0.001 PHE D 668 TYR 0.023 0.001 TYR A 185 ARG 0.012 0.000 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.03638 ( 923) hydrogen bonds : angle 4.07710 ( 2587) metal coordination : bond 0.00220 ( 5) covalent geometry : bond 0.00323 (26112) covalent geometry : angle 0.50556 (35492) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 348 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 283 time to evaluate : 2.647 Fit side-chains REVERT: A 186 ASN cc_start: 0.8613 (p0) cc_final: 0.8275 (p0) REVERT: A 188 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7425 (mm-30) REVERT: C 208 ILE cc_start: 0.7776 (OUTLIER) cc_final: 0.7575 (mp) REVERT: C 429 MET cc_start: 0.8767 (mtm) cc_final: 0.8316 (mtt) REVERT: C 465 ARG cc_start: 0.8506 (tmt170) cc_final: 0.7490 (ttm170) REVERT: C 490 GLN cc_start: 0.6952 (pt0) cc_final: 0.6356 (mp10) REVERT: C 644 LEU cc_start: 0.7486 (mm) cc_final: 0.7244 (tp) REVERT: C 864 LYS cc_start: 0.8224 (tppt) cc_final: 0.7957 (mmmt) REVERT: C 964 LEU cc_start: 0.4690 (pp) cc_final: 0.3800 (mp) REVERT: C 1034 ARG cc_start: 0.6678 (tpp-160) cc_final: 0.5533 (mtm110) REVERT: C 1160 ASP cc_start: 0.7330 (t0) cc_final: 0.7052 (t0) REVERT: D 140 TYR cc_start: 0.7016 (m-10) cc_final: 0.6591 (m-80) REVERT: D 311 ARG cc_start: 0.7218 (ttm-80) cc_final: 0.6987 (ttm-80) REVERT: D 867 GLN cc_start: 0.5589 (mp10) cc_final: 0.4792 (pp30) REVERT: D 992 LYS cc_start: 0.6608 (mmmm) cc_final: 0.6260 (mmmt) outliers start: 65 outliers final: 51 residues processed: 331 average time/residue: 0.3514 time to fit residues: 188.0157 Evaluate side-chains 321 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 269 time to evaluate : 2.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 229 GLU Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain C residue 124 MET Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 208 ILE Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 573 ASN Chi-restraints excluded: chain C residue 663 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 781 ASP Chi-restraints excluded: chain C residue 838 CYS Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1064 ASP Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1248 THR Chi-restraints excluded: chain C residue 1295 SER Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 624 ILE Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 872 LEU Chi-restraints excluded: chain D residue 890 THR Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1243 LEU Chi-restraints excluded: chain D residue 1298 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 109 optimal weight: 4.9990 chunk 80 optimal weight: 9.9990 chunk 116 optimal weight: 5.9990 chunk 294 optimal weight: 5.9990 chunk 281 optimal weight: 4.9990 chunk 195 optimal weight: 0.1980 chunk 81 optimal weight: 6.9990 chunk 50 optimal weight: 5.9990 chunk 17 optimal weight: 5.9990 chunk 154 optimal weight: 0.4980 chunk 201 optimal weight: 7.9990 overall best weight: 3.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 83 GLN C 330 HIS C1256 GLN D 186 GLN D 335 GLN E 31 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3948 r_free = 0.3948 target = 0.177986 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.141384 restraints weight = 32430.711| |-----------------------------------------------------------------------------| r_work (start): 0.3461 rms_B_bonded: 3.35 r_work: 0.3115 rms_B_bonded: 4.49 restraints_weight: 0.5000 r_work (final): 0.3115 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.4974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.068 26117 Z= 0.282 Angle : 0.661 13.735 35492 Z= 0.343 Chirality : 0.046 0.178 4064 Planarity : 0.005 0.063 4454 Dihedral : 13.107 165.949 4061 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 7.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.05 % Favored : 94.95 % Rotamer: Outliers : 2.74 % Allowed : 17.97 % Favored : 79.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -1.20 (0.14), residues: 3107 helix: 0.52 (0.16), residues: 1032 sheet: -0.39 (0.27), residues: 363 loop : -1.78 (0.14), residues: 1712 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP D1193 HIS 0.010 0.002 HIS D 545 PHE 0.016 0.002 PHE C 337 TYR 0.026 0.002 TYR C 70 ARG 0.013 0.001 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.04985 ( 923) hydrogen bonds : angle 4.42824 ( 2587) metal coordination : bond 0.00540 ( 5) covalent geometry : bond 0.00692 (26112) covalent geometry : angle 0.66068 (35492) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 330 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 257 time to evaluate : 2.570 Fit side-chains REVERT: A 51 MET cc_start: 0.8837 (mmt) cc_final: 0.8595 (mmp) REVERT: A 186 ASN cc_start: 0.8632 (p0) cc_final: 0.8335 (p0) REVERT: A 188 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7960 (mt-10) REVERT: C 429 MET cc_start: 0.8837 (mtm) cc_final: 0.8378 (mtt) REVERT: C 465 ARG cc_start: 0.8530 (tmt170) cc_final: 0.7461 (ttm170) REVERT: C 644 LEU cc_start: 0.7591 (mm) cc_final: 0.7307 (tp) REVERT: C 915 ASP cc_start: 0.5416 (OUTLIER) cc_final: 0.5032 (t0) REVERT: C 964 LEU cc_start: 0.4755 (pp) cc_final: 0.4072 (mp) REVERT: C 1160 ASP cc_start: 0.7545 (t0) cc_final: 0.7223 (t0) REVERT: D 29 MET cc_start: 0.7891 (tpt) cc_final: 0.7607 (tpt) REVERT: D 157 GLN cc_start: 0.6223 (mp-120) cc_final: 0.5569 (tt0) REVERT: D 227 PHE cc_start: 0.7635 (OUTLIER) cc_final: 0.7235 (t80) REVERT: D 802 ASP cc_start: 0.8011 (m-30) cc_final: 0.7736 (m-30) outliers start: 73 outliers final: 59 residues processed: 313 average time/residue: 0.3476 time to fit residues: 176.8635 Evaluate side-chains 304 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 243 time to evaluate : 2.556 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 79 LEU Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 173 VAL Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 229 GLU Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 180 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain C residue 127 ILE Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 414 ILE Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 573 ASN Chi-restraints excluded: chain C residue 663 VAL Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 781 ASP Chi-restraints excluded: chain C residue 800 MET Chi-restraints excluded: chain C residue 838 CYS Chi-restraints excluded: chain C residue 915 ASP Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1064 ASP Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1248 THR Chi-restraints excluded: chain C residue 1295 SER Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 227 PHE Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 624 ILE Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 722 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 864 LEU Chi-restraints excluded: chain D residue 872 LEU Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1298 VAL Chi-restraints excluded: chain E residue 4 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 37 optimal weight: 4.9990 chunk 29 optimal weight: 0.9990 chunk 137 optimal weight: 4.9990 chunk 204 optimal weight: 0.6980 chunk 16 optimal weight: 1.9990 chunk 31 optimal weight: 7.9990 chunk 142 optimal weight: 6.9990 chunk 283 optimal weight: 1.9990 chunk 296 optimal weight: 9.9990 chunk 213 optimal weight: 1.9990 chunk 250 optimal weight: 2.9990 overall best weight: 1.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 83 GLN ** C 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 15 ASN E 31 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3992 r_free = 0.3992 target = 0.182065 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3563 r_free = 0.3563 target = 0.145717 restraints weight = 32576.030| |-----------------------------------------------------------------------------| r_work (start): 0.3486 rms_B_bonded: 3.13 r_work: 0.3179 rms_B_bonded: 3.71 restraints_weight: 0.5000 r_work (final): 0.3179 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8061 moved from start: 0.4911 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 26117 Z= 0.151 Angle : 0.531 11.153 35492 Z= 0.275 Chirality : 0.042 0.156 4064 Planarity : 0.004 0.062 4454 Dihedral : 12.922 165.292 4061 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 6.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 2.48 % Allowed : 18.49 % Favored : 79.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -0.87 (0.15), residues: 3107 helix: 0.87 (0.17), residues: 1033 sheet: -0.25 (0.26), residues: 383 loop : -1.65 (0.14), residues: 1691 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 183 HIS 0.006 0.001 HIS D 430 PHE 0.010 0.001 PHE D 668 TYR 0.026 0.001 TYR C 70 ARG 0.013 0.000 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.03822 ( 923) hydrogen bonds : angle 4.14418 ( 2587) metal coordination : bond 0.00257 ( 5) covalent geometry : bond 0.00368 (26112) covalent geometry : angle 0.53108 (35492) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 326 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 260 time to evaluate : 2.587 Fit side-chains REVERT: A 186 ASN cc_start: 0.8566 (p0) cc_final: 0.8254 (p0) REVERT: A 188 GLU cc_start: 0.8006 (mt-10) cc_final: 0.7458 (mm-30) REVERT: C 70 TYR cc_start: 0.7878 (t80) cc_final: 0.7640 (t80) REVERT: C 429 MET cc_start: 0.8791 (mtm) cc_final: 0.8289 (mtt) REVERT: C 465 ARG cc_start: 0.8481 (tmt170) cc_final: 0.7401 (ttm170) REVERT: C 964 LEU cc_start: 0.4467 (pp) cc_final: 0.4150 (mp) REVERT: C 1160 ASP cc_start: 0.7495 (t0) cc_final: 0.7198 (t0) REVERT: D 29 MET cc_start: 0.7769 (tpt) cc_final: 0.7414 (tpt) REVERT: D 157 GLN cc_start: 0.6036 (mp-120) cc_final: 0.5457 (tt0) REVERT: D 227 PHE cc_start: 0.7538 (OUTLIER) cc_final: 0.7186 (t80) outliers start: 66 outliers final: 55 residues processed: 305 average time/residue: 0.3308 time to fit residues: 165.0519 Evaluate side-chains 303 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 247 time to evaluate : 2.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 173 VAL Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 229 GLU Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain C residue 127 ILE Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 663 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 781 ASP Chi-restraints excluded: chain C residue 800 MET Chi-restraints excluded: chain C residue 838 CYS Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 933 VAL Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1064 ASP Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1174 GLU Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1248 THR Chi-restraints excluded: chain C residue 1295 SER Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 227 PHE Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 624 ILE Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 722 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 890 THR Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1298 VAL Chi-restraints excluded: chain E residue 4 VAL Chi-restraints excluded: chain E residue 5 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 76 optimal weight: 0.8980 chunk 126 optimal weight: 0.5980 chunk 25 optimal weight: 0.9980 chunk 288 optimal weight: 10.0000 chunk 248 optimal weight: 0.6980 chunk 56 optimal weight: 0.0670 chunk 164 optimal weight: 2.9990 chunk 263 optimal weight: 0.4980 chunk 116 optimal weight: 5.9990 chunk 272 optimal weight: 10.0000 chunk 228 optimal weight: 0.9990 overall best weight: 0.5518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 83 GLN ** C 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1013 GLN D 365 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4023 r_free = 0.4023 target = 0.185209 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.149766 restraints weight = 32400.895| |-----------------------------------------------------------------------------| r_work (start): 0.3635 rms_B_bonded: 2.58 r_work: 0.3226 rms_B_bonded: 4.60 restraints_weight: 0.5000 r_work (final): 0.3226 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8031 moved from start: 0.4788 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 26117 Z= 0.097 Angle : 0.480 10.703 35492 Z= 0.247 Chirality : 0.040 0.156 4064 Planarity : 0.003 0.060 4454 Dihedral : 12.781 164.122 4061 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 2.03 % Allowed : 19.02 % Favored : 78.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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 (0.15), residues: 3107 helix: 1.27 (0.17), residues: 1024 sheet: -0.07 (0.26), residues: 397 loop : -1.45 (0.14), residues: 1686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP C 183 HIS 0.004 0.001 HIS D 430 PHE 0.010 0.001 PHE C 934 TYR 0.027 0.001 TYR C 70 ARG 0.014 0.000 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.03081 ( 923) hydrogen bonds : angle 3.92316 ( 2587) metal coordination : bond 0.00115 ( 5) covalent geometry : bond 0.00223 (26112) covalent geometry : angle 0.47998 (35492) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 335 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 281 time to evaluate : 2.772 Fit side-chains REVERT: A 186 ASN cc_start: 0.8638 (p0) cc_final: 0.8359 (p0) REVERT: A 188 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7410 (mm-30) REVERT: C 88 ARG cc_start: 0.8577 (ttm110) cc_final: 0.7733 (mtp85) REVERT: C 370 MET cc_start: 0.5708 (mmp) cc_final: 0.5496 (mmp) REVERT: C 465 ARG cc_start: 0.8496 (tmt170) cc_final: 0.7487 (ttm170) REVERT: C 490 GLN cc_start: 0.7030 (pt0) cc_final: 0.6622 (mp10) REVERT: C 800 MET cc_start: 0.8670 (OUTLIER) cc_final: 0.8184 (pmm) REVERT: C 864 LYS cc_start: 0.8219 (tppt) cc_final: 0.7930 (mmmt) REVERT: C 964 LEU cc_start: 0.4999 (pp) cc_final: 0.4570 (mp) REVERT: C 1034 ARG cc_start: 0.6566 (tpp-160) cc_final: 0.6344 (tpp-160) REVERT: C 1160 ASP cc_start: 0.7512 (t0) cc_final: 0.7243 (t0) REVERT: D 29 MET cc_start: 0.7787 (tpt) cc_final: 0.7468 (tpt) REVERT: D 157 GLN cc_start: 0.6092 (mp-120) cc_final: 0.5644 (tt0) REVERT: D 227 PHE cc_start: 0.7446 (OUTLIER) cc_final: 0.7232 (t80) REVERT: E 72 GLN cc_start: 0.7143 (tp40) cc_final: 0.6390 (tt0) outliers start: 54 outliers final: 46 residues processed: 320 average time/residue: 0.3513 time to fit residues: 182.5958 Evaluate side-chains 310 residues out of total 2670 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 262 time to evaluate : 2.684 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 229 GLU Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 180 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 419 ILE Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 781 ASP Chi-restraints excluded: chain C residue 800 MET Chi-restraints excluded: chain C residue 838 CYS Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 933 VAL Chi-restraints excluded: chain C residue 1064 ASP Chi-restraints excluded: chain C residue 1174 GLU Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1248 THR Chi-restraints excluded: chain C residue 1295 SER Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 227 PHE Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 722 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 872 LEU Chi-restraints excluded: chain D residue 890 THR Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1243 LEU Chi-restraints excluded: chain D residue 1298 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 85 optimal weight: 7.9990 chunk 214 optimal weight: 0.7980 chunk 196 optimal weight: 0.7980 chunk 114 optimal weight: 3.9990 chunk 190 optimal weight: 4.9990 chunk 289 optimal weight: 0.0370 chunk 18 optimal weight: 6.9990 chunk 99 optimal weight: 0.9990 chunk 259 optimal weight: 9.9990 chunk 70 optimal weight: 0.1980 chunk 40 optimal weight: 3.9990 overall best weight: 0.5660 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 83 GLN ** C 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1256 GLN E 29 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4030 r_free = 0.4030 target = 0.185852 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.148437 restraints weight = 32508.512| |-----------------------------------------------------------------------------| r_work (start): 0.3566 rms_B_bonded: 2.73 r_work: 0.3223 rms_B_bonded: 3.83 restraints_weight: 0.5000 r_work (final): 0.3223 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7995 moved from start: 0.4763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 26117 Z= 0.097 Angle : 0.484 10.786 35492 Z= 0.246 Chirality : 0.040 0.160 4064 Planarity : 0.004 0.059 4454 Dihedral : 12.730 163.884 4061 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 1.99 % Allowed : 19.05 % Favored : 78.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % 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: -0.33 (0.15), residues: 3107 helix: 1.36 (0.17), residues: 1036 sheet: 0.07 (0.27), residues: 391 loop : -1.36 (0.15), residues: 1680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP C 183 HIS 0.004 0.001 HIS D 430 PHE 0.013 0.001 PHE C 934 TYR 0.026 0.001 TYR C 70 ARG 0.013 0.000 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.02998 ( 923) hydrogen bonds : angle 3.83334 ( 2587) metal coordination : bond 0.00090 ( 5) covalent geometry : bond 0.00224 (26112) covalent geometry : angle 0.48376 (35492) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10653.71 seconds wall clock time: 185 minutes 29.31 seconds (11129.31 seconds total)