Starting phenix.real_space_refine on Tue Jun 24 10:12:12 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8pim_17686/06_2025/8pim_17686.cif Found real_map, /net/cci-nas-00/data/ceres_data/8pim_17686/06_2025/8pim_17686.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8pim_17686/06_2025/8pim_17686.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8pim_17686/06_2025/8pim_17686.map" model { file = "/net/cci-nas-00/data/ceres_data/8pim_17686/06_2025/8pim_17686.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8pim_17686/06_2025/8pim_17686.cif" } resolution = 3.4 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= 0.008 sd= 0.047 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 85 5.49 5 Mg 1 5.21 5 S 113 5.16 5 C 17428 2.51 5 N 4995 2.21 5 O 5608 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 38 residue(s): 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 28232 Number of models: 1 Model: "" Number of chains: 10 Chain: "P" Number of atoms: 1294 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1294 Classifications: {'peptide': 162} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 150} Chain: "I" Number of atoms: 10439 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 1321, 10423 Classifications: {'peptide': 1321} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 54, 'TRANS': 1265} Chain breaks: 1 Conformer: "B" Number of residues, atoms: 1321, 10423 Classifications: {'peptide': 1321} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 54, 'TRANS': 1265} Chain breaks: 1 bond proxies already assigned to first conformer: 10571 Chain: "J" Number of atoms: 10449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1343, 10449 Classifications: {'peptide': 1343} Link IDs: {'PCIS': 1, 'PTRANS': 54, 'TRANS': 1287} Chain breaks: 2 Chain: "K" Number of atoms: 663 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 663 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 2, 'TRANS': 81} Chain: "R" Number of atoms: 355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 355 Classifications: {'RNA': 17} Modifications used: {'5*END': 1, 'rna2p_pyr': 3, 'rna3p_pur': 7, 'rna3p_pyr': 7} Link IDs: {'rna2p': 3, 'rna3p': 13} Chain: "A" Number of atoms: 712 Number of conformers: 1 Conformer: "" Number of residues, atoms: 35, 712 Classifications: {'DNA': 35} Link IDs: {'rna3p': 34} Chain: "B" Number of atoms: 722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 35, 722 Classifications: {'DNA': 35} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 34} Chain: "G" Number of atoms: 1811 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 233, 1803 Classifications: {'peptide': 233} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 223} Conformer: "B" Number of residues, atoms: 233, 1803 Classifications: {'peptide': 233} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 223} bond proxies already assigned to first conformer: 1816 Chain: "H" Number of atoms: 1784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1784 Classifications: {'peptide': 231} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 221} Chain: "J" 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 12191 SG CYS J 70 24.919 69.392 83.484 1.00172.69 S ATOM 12205 SG CYS J 72 23.943 65.689 83.174 1.00168.77 S ATOM 12313 SG CYS J 85 22.241 67.928 85.711 1.00156.88 S ATOM 12337 SG CYS J 88 25.911 66.947 86.170 1.00150.50 S ATOM 18025 SG CYS J 814 58.348 126.000 92.238 1.00128.61 S ATOM 18590 SG CYS J 888 59.553 122.578 91.528 1.00141.08 S ATOM 18641 SG CYS J 895 58.952 125.130 88.643 1.00134.28 S ATOM 18662 SG CYS J 898 61.953 125.439 90.906 1.00132.75 S Time building chain proxies: 21.06, per 1000 atoms: 0.75 Number of scatterers: 28232 At special positions: 0 Unit cell: (140.608, 169.728, 157.248, 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 113 16.00 P 85 15.00 Mg 1 11.99 O 5608 8.00 N 4995 7.00 C 17428 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: 6.63 Conformation dependent library (CDL) restraints added in 4.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN J1501 " pdb="ZN ZN J1501 " - pdb=" SG CYS J 85 " pdb="ZN ZN J1501 " - pdb=" SG CYS J 70 " pdb="ZN ZN J1501 " - pdb=" SG CYS J 88 " pdb="ZN ZN J1501 " - pdb=" SG CYS J 72 " pdb=" ZN J1502 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 814 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 888 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 895 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 898 " Number of angles added : 12 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6244 Finding SS restraints... Secondary structure from input PDB file: 113 helices and 47 sheets defined 38.8% alpha, 18.1% beta 35 base pairs and 57 stacking pairs defined. Time for finding SS restraints: 9.23 Creating SS restraints... Processing helix chain 'P' and resid 13 through 24 Processing helix chain 'P' and resid 65 through 71 removed outlier: 3.550A pdb=" N ILE P 69 " --> pdb=" O HIS P 65 " (cutoff:3.500A) Processing helix chain 'P' and resid 89 through 98 Processing helix chain 'P' and resid 105 through 109 Processing helix chain 'P' and resid 120 through 124 removed outlier: 3.865A pdb=" N PHE P 123 " --> pdb=" O GLU P 120 " (cutoff:3.500A) Processing helix chain 'I' and resid 4 through 10 removed outlier: 3.931A pdb=" N ARG I 10 " --> pdb=" O THR I 6 " (cutoff:3.500A) Processing helix chain 'I' and resid 26 through 28 No H-bonds generated for 'chain 'I' and resid 26 through 28' Processing helix chain 'I' and resid 29 through 40 removed outlier: 3.726A pdb=" N SER I 34 " --> pdb=" O ILE I 30 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE I 35 " --> pdb=" O GLN I 31 " (cutoff:3.500A) Processing helix chain 'I' and resid 47 through 57 removed outlier: 3.794A pdb=" N ALA I 51 " --> pdb=" O TYR I 47 " (cutoff:3.500A) Processing helix chain 'I' and resid 81 through 89 Processing helix chain 'I' and resid 206 through 213 Processing helix chain 'I' and resid 216 through 225 Processing helix chain 'I' and resid 242 through 247 removed outlier: 3.602A pdb=" N ARG I 247 " --> pdb=" O GLU I 244 " (cutoff:3.500A) Processing helix chain 'I' and resid 270 through 281 Processing helix chain 'I' and resid 289 through 295 removed outlier: 4.167A pdb=" N ALA I 293 " --> pdb=" O VAL I 289 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N GLY I 294 " --> pdb=" O GLU I 290 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS I 295 " --> pdb=" O TYR I 291 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 289 through 295' Processing helix chain 'I' and resid 318 through 329 Processing helix chain 'I' and resid 345 through 354 Processing helix chain 'I' and resid 358 through 371 Processing helix chain 'I' and resid 377 through 390 removed outlier: 3.916A pdb=" N PHE I 389 " --> pdb=" O PHE I 385 " (cutoff:3.500A) Processing helix chain 'I' and resid 398 through 409 Processing helix chain 'I' and resid 421 through 438 Processing helix chain 'I' and resid 455 through 482 Processing helix chain 'I' and resid 488 through 493 removed outlier: 3.879A pdb=" N ILE I 493 " --> pdb=" O PRO I 489 " (cutoff:3.500A) Processing helix chain 'I' and resid 495 through 509 removed outlier: 3.842A pdb=" N SER I 509 " --> pdb=" O PHE I 505 " (cutoff:3.500A) Processing helix chain 'I' and resid 519 through 528 Processing helix chain 'I' and resid 551 through 555 Processing helix chain 'I' and resid 608 through 614 removed outlier: 3.706A pdb=" N GLY I 612 " --> pdb=" O ALA I 608 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ASN I 613 " --> pdb=" O ILE I 609 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N TYR I 614 " --> pdb=" O GLU I 610 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 608 through 614' Processing helix chain 'I' and resid 624 through 628 removed outlier: 3.788A pdb=" N HIS I 628 " --> pdb=" O GLU I 625 " (cutoff:3.500A) Processing helix chain 'I' and resid 662 through 667 Processing helix chain 'I' and resid 670 through 674 Processing helix chain 'I' and resid 675 through 687 removed outlier: 4.148A pdb=" N ARG I 687 " --> pdb=" O ALA I 683 " (cutoff:3.500A) Processing helix chain 'I' and resid 704 through 712 Processing helix chain 'I' and resid 820 through 825 Processing helix chain 'I' and resid 942 through 984 removed outlier: 3.940A pdb=" N GLU I 963 " --> pdb=" O ASP I 959 " (cutoff:3.500A) Processing helix chain 'I' and resid 985 through 992 Processing helix chain 'I' and resid 994 through 998 removed outlier: 3.999A pdb=" N LEU I 998 " --> pdb=" O ASP I 995 " (cutoff:3.500A) Processing helix chain 'I' and resid 1005 through 1038 Processing helix chain 'I' and resid 1081 through 1085 Processing helix chain 'I' and resid 1101 through 1107 removed outlier: 4.202A pdb=" N SER I1105 " --> pdb=" O LEU I1101 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG I1106 " --> pdb=" O GLY I1102 " (cutoff:3.500A) Processing helix chain 'I' and resid 1109 through 1134 Processing helix chain 'I' and resid 1137 through 1151 removed outlier: 3.546A pdb=" N LEU I1141 " --> pdb=" O GLU I1137 " (cutoff:3.500A) Processing helix chain 'I' and resid 1160 through 1164 removed outlier: 4.059A pdb=" N THR I1163 " --> pdb=" O ASP I1160 " (cutoff:3.500A) Processing helix chain 'I' and resid 1167 through 1176 removed outlier: 3.557A pdb=" N ARG I1171 " --> pdb=" O GLU I1167 " (cutoff:3.500A) Processing helix chain 'I' and resid 1191 through 1202 removed outlier: 3.532A pdb=" N GLY I1202 " --> pdb=" O LEU I1198 " (cutoff:3.500A) Processing helix chain 'I' and resid 1238 through 1243 Processing helix chain 'I' and resid 1271 through 1282 Processing helix chain 'I' and resid 1284 through 1292 Processing helix chain 'I' and resid 1297 through 1311 Processing helix chain 'I' and resid 1320 through 1333 removed outlier: 3.761A pdb=" N ASN I1324 " --> pdb=" O PRO I1320 " (cutoff:3.500A) Processing helix chain 'J' and resid 26 through 34 Processing helix chain 'J' and resid 58 through 63 Processing helix chain 'J' and resid 77 through 81 Processing helix chain 'J' and resid 94 through 100 removed outlier: 3.500A pdb=" N VAL J 97 " --> pdb=" O GLN J 94 " (cutoff:3.500A) Processing helix chain 'J' and resid 114 through 119 removed outlier: 3.647A pdb=" N SER J 119 " --> pdb=" O TRP J 115 " (cutoff:3.500A) Processing helix chain 'J' and resid 122 through 129 Processing helix chain 'J' and resid 131 through 140 removed outlier: 3.567A pdb=" N ILE J 135 " --> pdb=" O PRO J 131 " (cutoff:3.500A) Processing helix chain 'J' and resid 161 through 172 Processing helix chain 'J' and resid 181 through 191 Processing helix chain 'J' and resid 193 through 208 removed outlier: 3.853A pdb=" N GLU J 197 " --> pdb=" O ASP J 193 " (cutoff:3.500A) Processing helix chain 'J' and resid 210 through 230 Processing helix chain 'J' and resid 233 through 236 Processing helix chain 'J' and resid 246 through 250 Processing helix chain 'J' and resid 263 through 285 Processing helix chain 'J' and resid 288 through 308 Processing helix chain 'J' and resid 336 through 342 removed outlier: 3.610A pdb=" N LEU J 342 " --> pdb=" O PHE J 338 " (cutoff:3.500A) Processing helix chain 'J' and resid 370 through 377 Processing helix chain 'J' and resid 377 through 389 Processing helix chain 'J' and resid 393 through 404 Processing helix chain 'J' and resid 405 through 416 removed outlier: 3.780A pdb=" N ILE J 416 " --> pdb=" O LEU J 412 " (cutoff:3.500A) Processing helix chain 'J' and resid 430 through 432 No H-bonds generated for 'chain 'J' and resid 430 through 432' Processing helix chain 'J' and resid 453 through 458 Processing helix chain 'J' and resid 473 through 483 Processing helix chain 'J' and resid 504 through 514 removed outlier: 3.778A pdb=" N LEU J 508 " --> pdb=" O GLN J 504 " (cutoff:3.500A) Processing helix chain 'J' and resid 529 through 539 Processing helix chain 'J' and resid 574 through 580 Processing helix chain 'J' and resid 588 through 592 removed outlier: 4.025A pdb=" N ILE J 591 " --> pdb=" O PRO J 588 " (cutoff:3.500A) Processing helix chain 'J' and resid 597 through 612 Processing helix chain 'J' and resid 614 through 636 removed outlier: 3.642A pdb=" N VAL J 618 " --> pdb=" O LEU J 614 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ILE J 619 " --> pdb=" O LYS J 615 " (cutoff:3.500A) Processing helix chain 'J' and resid 649 through 670 Processing helix chain 'J' and resid 674 through 703 removed outlier: 4.076A pdb=" N THR J 703 " --> pdb=" O ASP J 699 " (cutoff:3.500A) Processing helix chain 'J' and resid 720 through 728 Processing helix chain 'J' and resid 733 through 742 Processing helix chain 'J' and resid 768 through 804 removed outlier: 3.696A pdb=" N HIS J 777 " --> pdb=" O PHE J 773 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLY J 778 " --> pdb=" O ILE J 774 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N THR J 790 " --> pdb=" O THR J 786 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ALA J 791 " --> pdb=" O ALA J 787 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ASN J 792 " --> pdb=" O LEU J 788 " (cutoff:3.500A) Processing helix chain 'J' and resid 834 through 840 removed outlier: 3.646A pdb=" N ARG J 838 " --> pdb=" O PRO J 834 " (cutoff:3.500A) Processing helix chain 'J' and resid 865 through 875 Processing helix chain 'J' and resid 896 through 900 Processing helix chain 'J' and resid 914 through 925 removed outlier: 3.795A pdb=" N ILE J 918 " --> pdb=" O ALA J 914 " (cutoff:3.500A) Processing helix chain 'J' and resid 926 through 928 No H-bonds generated for 'chain 'J' and resid 926 through 928' Processing helix chain 'J' and resid 1137 through 1147 Processing helix chain 'J' and resid 1216 through 1224 Processing helix chain 'J' and resid 1225 through 1244 removed outlier: 3.696A pdb=" N GLN J1244 " --> pdb=" O VAL J1240 " (cutoff:3.500A) Processing helix chain 'J' and resid 1249 through 1261 removed outlier: 4.318A pdb=" N ILE J1253 " --> pdb=" O ASN J1249 " (cutoff:3.500A) Processing helix chain 'J' and resid 1282 through 1296 Processing helix chain 'J' and resid 1308 through 1315 Processing helix chain 'J' and resid 1318 through 1326 removed outlier: 3.806A pdb=" N ALA J1322 " --> pdb=" O SER J1318 " (cutoff:3.500A) Processing helix chain 'J' and resid 1327 through 1339 Processing helix chain 'J' and resid 1346 through 1354 Processing helix chain 'J' and resid 1360 through 1375 removed outlier: 3.744A pdb=" N ALA J1364 " --> pdb=" O GLY J1360 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N TYR J1365 " --> pdb=" O THR J1361 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ASP J1368 " --> pdb=" O ALA J1364 " (cutoff:3.500A) Processing helix chain 'K' and resid 6 through 14 Processing helix chain 'K' and resid 17 through 34 removed outlier: 3.540A pdb=" N LEU K 21 " --> pdb=" O PHE K 17 " (cutoff:3.500A) Processing helix chain 'K' and resid 45 through 56 removed outlier: 3.771A pdb=" N GLU K 56 " --> pdb=" O ARG K 52 " (cutoff:3.500A) Processing helix chain 'K' and resid 60 through 84 Processing helix chain 'G' and resid 32 through 48 removed outlier: 3.577A pdb=" N GLY G 36 " --> pdb=" O GLU G 32 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N HIS G 37 " --> pdb=" O ARG G 33 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR G 38 " --> pdb=" O GLY G 34 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY G 40 " --> pdb=" O GLY G 36 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN G 41 " --> pdb=" O HIS G 37 " (cutoff:3.500A) Processing helix chain 'G' and resid 77 through 87 removed outlier: 3.598A pdb=" N GLY G 87 " --> pdb=" O LEU G 83 " (cutoff:3.500A) Processing helix chain 'G' and resid 113 through 115 No H-bonds generated for 'chain 'G' and resid 113 through 115' Processing helix chain 'G' and resid 154 through 159 Processing helix chain 'G' and resid 212 through 234 removed outlier: 4.257A pdb=" N ALA G 230 " --> pdb=" O GLU G 226 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N PHE G 231 " --> pdb=" O GLN G 227 " (cutoff:3.500A) Processing helix chain 'H' and resid 34 through 50 removed outlier: 3.611A pdb=" N THR H 38 " --> pdb=" O GLY H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 87 Processing helix chain 'H' and resid 113 through 115 No H-bonds generated for 'chain 'H' and resid 113 through 115' Processing helix chain 'H' and resid 154 through 159 Processing helix chain 'H' and resid 160 through 166 removed outlier: 5.990A pdb=" N GLU H 163 " --> pdb=" O HIS H 160 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP H 164 " --> pdb=" O SER H 161 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG H 166 " --> pdb=" O GLU H 163 " (cutoff:3.500A) Processing helix chain 'H' and resid 212 through 229 Processing sheet with id=AA1, first strand: chain 'P' and resid 27 through 29 removed outlier: 3.651A pdb=" N ASN P 27 " --> pdb=" O GLU P 58 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'P' and resid 33 through 37 Processing sheet with id=AA3, first strand: chain 'P' and resid 149 through 155 removed outlier: 3.595A pdb=" N SER P 139 " --> pdb=" O VAL P 154 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG P 138 " --> pdb=" O ASP P 134 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N GLU P 132 " --> pdb=" O MET P 140 " (cutoff:3.500A) removed outlier: 7.034A pdb=" N LEU P 142 " --> pdb=" O PHE P 130 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N PHE P 130 " --> pdb=" O LEU P 142 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N ASN P 144 " --> pdb=" O ALA P 128 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N ALA P 128 " --> pdb=" O ASN P 144 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'I' and resid 13 through 14 removed outlier: 6.548A pdb=" N LYS I 13 " --> pdb=" O ALA I1183 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'I' and resid 59 through 60 removed outlier: 6.026A pdb=" N SER I 66 " --> pdb=" O TYR I 105 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N TYR I 105 " --> pdb=" O SER I 66 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N LEU I 68 " --> pdb=" O VAL I 103 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N VAL I 103 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N TYR I 70 " --> pdb=" O ARG I 101 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ARG I 101 " --> pdb=" O TYR I 70 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N SER I 72 " --> pdb=" O LYS I 99 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ALA I 94 " --> pdb=" O GLU I 126 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N GLU I 126 " --> pdb=" O ALA I 94 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N LEU I 96 " --> pdb=" O MET I 124 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'I' and resid 136 through 138 Processing sheet with id=AA7, first strand: chain 'I' and resid 451 through 454 removed outlier: 6.262A pdb=" N SER I 147 " --> pdb=" O SER I 531 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N SER I 574 " --> pdb=" O CYS I 559 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'I' and resid 154 through 160 removed outlier: 3.716A pdb=" N LEU I 171 " --> pdb=" O ASP I 160 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N TYR I 172 " --> pdb=" O PHE I 188 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 227 through 231 Processing sheet with id=AB1, first strand: chain 'I' and resid 239 through 240 Processing sheet with id=AB2, first strand: chain 'I' and resid 301 through 303 removed outlier: 6.606A pdb=" N TYR I 301 " --> pdb=" O ILE I 310 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'I' and resid 580 through 581 removed outlier: 5.415A pdb=" N GLU I 602 " --> pdb=" O LYS I 593 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N THR I 595 " --> pdb=" O THR I 600 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N THR I 600 " --> pdb=" O THR I 595 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'I' and resid 580 through 581 Processing sheet with id=AB5, first strand: chain 'I' and resid 716 through 717 removed outlier: 6.570A pdb=" N ALA I 716 " --> pdb=" O LEU I 783 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'I' and resid 748 through 752 removed outlier: 6.128A pdb=" N LYS I 735 " --> pdb=" O VAL I 724 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N VAL I 724 " --> pdb=" O LYS I 735 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'I' and resid 757 through 758 Processing sheet with id=AB8, first strand: chain 'I' and resid 789 through 790 Processing sheet with id=AB9, first strand: chain 'I' and resid 1209 through 1210 removed outlier: 7.461A pdb=" N VAL I 818 " --> pdb=" O SER I1077 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ILE I1079 " --> pdb=" O VAL I 818 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU I 817 " --> pdb=" O VAL I1097 " (cutoff:3.500A) removed outlier: 8.702A pdb=" N ILE I1096 " --> pdb=" O ASN I 799 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N ARG I 801 " --> pdb=" O ILE I1096 " (cutoff:3.500A) removed outlier: 7.719A pdb=" N LEU I1098 " --> pdb=" O ARG I 801 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ALA I 803 " --> pdb=" O LEU I1098 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N THR I1226 " --> pdb=" O PHE I 804 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'I' and resid 830 through 841 removed outlier: 8.265A pdb=" N LEU I1047 " --> pdb=" O THR I 935 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N THR I 935 " --> pdb=" O LEU I1047 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ILE I1049 " --> pdb=" O VAL I 933 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N VAL I 933 " --> pdb=" O ILE I1049 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N LYS I1051 " --> pdb=" O VAL I 931 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N VAL I 931 " --> pdb=" O LYS I1051 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N TYR I1053 " --> pdb=" O ILE I 929 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 849 through 850 removed outlier: 3.839A pdb=" N GLU I 849 " --> pdb=" O VAL I 887 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL I 887 " --> pdb=" O GLU I 849 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'I' and resid 882 through 884 removed outlier: 6.855A pdb=" N LEU I 918 " --> pdb=" O LEU I 883 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'I' and resid 1244 through 1246 Processing sheet with id=AC5, first strand: chain 'I' and resid 1269 through 1270 Processing sheet with id=AC6, first strand: chain 'I' and resid 1335 through 1340 removed outlier: 3.759A pdb=" N ALA J 19 " --> pdb=" O GLU I1340 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'J' and resid 103 through 112 removed outlier: 9.929A pdb=" N LEU J 107 " --> pdb=" O PRO J 243 " (cutoff:3.500A) removed outlier: 10.686A pdb=" N SER J 109 " --> pdb=" O VAL J 241 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N VAL J 241 " --> pdb=" O SER J 109 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'J' and resid 159 through 160 removed outlier: 6.754A pdb=" N ASP J 177 " --> pdb=" O ILE J 147 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'J' and resid 526 through 527 Processing sheet with id=AD1, first strand: chain 'J' and resid 706 through 709 Processing sheet with id=AD2, first strand: chain 'J' and resid 809 through 811 Processing sheet with id=AD3, first strand: chain 'J' and resid 820 through 822 Processing sheet with id=AD4, first strand: chain 'J' and resid 826 through 827 removed outlier: 3.731A pdb=" N GLU J 827 " --> pdb=" O ASP J 830 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 842 through 843 removed outlier: 3.866A pdb=" N ARG J 842 " --> pdb=" O LEU J 864 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'J' and resid 957 through 961 removed outlier: 4.453A pdb=" N THR J 980 " --> pdb=" O VAL J 997 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'J' and resid 965 through 967 removed outlier: 3.962A pdb=" N LEU J 973 " --> pdb=" O LEU J1003 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'J' and resid 1024 through 1025 Processing sheet with id=AD9, first strand: chain 'J' and resid 1098 through 1100 Processing sheet with id=AE1, first strand: chain 'J' and resid 1186 through 1191 removed outlier: 4.548A pdb=" N TYR J1186 " --> pdb=" O ILE J1177 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N LYS J1172 " --> pdb=" O GLU J1168 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N GLU J1168 " --> pdb=" O LYS J1172 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N ARG J1174 " --> pdb=" O GLY J1166 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VAL J1204 " --> pdb=" O GLY J1161 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 1279 through 1281 removed outlier: 4.661A pdb=" N LYS J1263 " --> pdb=" O ASP J1305 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N THR J1301 " --> pdb=" O VAL J1267 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'G' and resid 12 through 17 removed outlier: 4.924A pdb=" N LEU G 13 " --> pdb=" O GLU G 29 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N GLU G 29 " --> pdb=" O LEU G 13 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASP G 15 " --> pdb=" O THR G 27 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N HIS G 23 " --> pdb=" O THR G 207 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N THR G 207 " --> pdb=" O HIS G 23 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N LYS G 25 " --> pdb=" O MET G 205 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N MET G 205 " --> pdb=" O LYS G 25 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N THR G 27 " --> pdb=" O ILE G 203 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N ILE G 203 " --> pdb=" O THR G 27 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N GLU G 29 " --> pdb=" O LEU G 201 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N LEU G 201 " --> pdb=" O GLU G 29 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'G' and resid 97 through 105 removed outlier: 3.652A pdb=" N GLU G 58 " --> pdb=" O LYS G 145 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N GLN G 147 " --> pdb=" O VAL G 56 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N VAL G 56 " --> pdb=" O GLN G 147 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N GLY G 149 " --> pdb=" O CYS G 54 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N CYS G 54 " --> pdb=" O GLY G 149 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'G' and resid 90 through 91 Processing sheet with id=AE6, first strand: chain 'G' and resid 108 through 111 Processing sheet with id=AE7, first strand: chain 'G' and resid 152 through 153 Processing sheet with id=AE8, first strand: chain 'H' and resid 13 through 18 removed outlier: 6.470A pdb=" N ASP H 199 " --> pdb=" O PRO H 30 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU H 206 " --> pdb=" O ARG H 182 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N ARG H 182 " --> pdb=" O GLU H 206 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'H' and resid 97 through 104 removed outlier: 3.826A pdb=" N GLU H 58 " --> pdb=" O LYS H 145 " (cutoff:3.500A) removed outlier: 5.837A pdb=" N GLN H 147 " --> pdb=" O VAL H 56 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N VAL H 56 " --> pdb=" O GLN H 147 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N GLY H 149 " --> pdb=" O CYS H 54 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N CYS H 54 " --> pdb=" O GLY H 149 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'H' and resid 90 through 91 Processing sheet with id=AF2, first strand: chain 'H' and resid 108 through 111 removed outlier: 7.311A pdb=" N GLY H 108 " --> pdb=" O HIS H 132 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N HIS H 132 " --> pdb=" O GLY H 108 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N VAL H 110 " --> pdb=" O ILE H 130 " (cutoff:3.500A) 1156 hydrogen bonds defined for protein. 3245 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 89 hydrogen bonds 174 hydrogen bond angles 0 basepair planarities 35 basepair parallelities 57 stacking parallelities Total time for adding SS restraints: 12.76 Time building geometry restraints manager: 7.77 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.64 - 0.95: 1 0.95 - 1.26: 4724 1.26 - 1.58: 23755 1.58 - 1.89: 366 1.89 - 2.21: 1 Bond restraints: 28847 Sorted by residual: bond pdb=" CG PRO P 133 " pdb=" CD PRO P 133 " ideal model delta sigma weight residual 1.503 0.635 0.868 3.40e-02 8.65e+02 6.51e+02 bond pdb=" CB PRO P 133 " pdb=" CG PRO P 133 " ideal model delta sigma weight residual 1.492 2.205 -0.713 5.00e-02 4.00e+02 2.04e+02 bond pdb=" CA PRO P 133 " pdb=" CB PRO P 133 " ideal model delta sigma weight residual 1.533 1.468 0.065 1.42e-02 4.96e+03 2.10e+01 bond pdb=" N PRO P 133 " pdb=" CA PRO P 133 " ideal model delta sigma weight residual 1.469 1.508 -0.040 1.28e-02 6.10e+03 9.52e+00 bond pdb=" CB PRO P 110 " pdb=" CG PRO P 110 " ideal model delta sigma weight residual 1.492 1.627 -0.135 5.00e-02 4.00e+02 7.27e+00 ... (remaining 28842 not shown) Histogram of bond angle deviations from ideal: 0.00 - 10.42: 39344 10.42 - 20.84: 7 20.84 - 31.26: 1 31.26 - 41.68: 0 41.68 - 52.10: 2 Bond angle restraints: 39354 Sorted by residual: angle pdb=" N PRO P 133 " pdb=" CD PRO P 133 " pdb=" CG PRO P 133 " ideal model delta sigma weight residual 103.20 51.10 52.10 1.50e+00 4.44e-01 1.21e+03 angle pdb=" CA PRO P 133 " pdb=" CB PRO P 133 " pdb=" CG PRO P 133 " ideal model delta sigma weight residual 104.50 61.32 43.18 1.90e+00 2.77e-01 5.17e+02 angle pdb=" CB PRO P 133 " pdb=" CG PRO P 133 " pdb=" CD PRO P 133 " ideal model delta sigma weight residual 106.10 75.34 30.76 3.20e+00 9.77e-02 9.24e+01 angle pdb=" CA PRO P 133 " pdb=" N PRO P 133 " pdb=" CD PRO P 133 " ideal model delta sigma weight residual 112.00 99.09 12.91 1.40e+00 5.10e-01 8.50e+01 angle pdb=" CA PRO P 110 " pdb=" N PRO P 110 " pdb=" CD PRO P 110 " ideal model delta sigma weight residual 112.00 99.68 12.32 1.40e+00 5.10e-01 7.74e+01 ... (remaining 39349 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.54: 16588 35.54 - 71.08: 937 71.08 - 106.62: 46 106.62 - 142.16: 3 142.16 - 177.70: 3 Dihedral angle restraints: 17577 sinusoidal: 7872 harmonic: 9705 Sorted by residual: dihedral pdb=" O4' C R 2 " pdb=" C1' C R 2 " pdb=" N1 C R 2 " pdb=" C2 C R 2 " ideal model delta sinusoidal sigma weight residual -128.00 49.70 -177.70 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" CA PRO P 133 " pdb=" CB PRO P 133 " pdb=" CG PRO P 133 " pdb=" CD PRO P 133 " ideal model delta sinusoidal sigma weight residual 38.00 155.60 -117.60 1 2.00e+01 2.50e-03 3.51e+01 dihedral pdb=" CA ASN I 314 " pdb=" C ASN I 314 " pdb=" N MET I 315 " pdb=" CA MET I 315 " ideal model delta harmonic sigma weight residual 180.00 155.05 24.95 0 5.00e+00 4.00e-02 2.49e+01 ... (remaining 17574 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.066: 4024 0.066 - 0.133: 468 0.133 - 0.199: 4 0.199 - 0.265: 1 0.265 - 0.332: 1 Chirality restraints: 4498 Sorted by residual: chirality pdb=" CB ILE P 118 " pdb=" CA ILE P 118 " pdb=" CG1 ILE P 118 " pdb=" CG2 ILE P 118 " both_signs ideal model delta sigma weight residual False 2.64 2.31 0.33 2.00e-01 2.50e+01 2.75e+00 chirality pdb=" CA PRO P 110 " pdb=" N PRO P 110 " pdb=" C PRO P 110 " pdb=" CB PRO P 110 " both_signs ideal model delta sigma weight residual False 2.72 2.49 0.22 2.00e-01 2.50e+01 1.26e+00 chirality pdb=" CB ILE J1190 " pdb=" CA ILE J1190 " pdb=" CG1 ILE J1190 " pdb=" CG2 ILE J1190 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.17 2.00e-01 2.50e+01 7.13e-01 ... (remaining 4495 not shown) Planarity restraints: 4849 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR P 109 " 0.080 5.00e-02 4.00e+02 1.12e-01 2.01e+01 pdb=" N PRO P 110 " -0.193 5.00e-02 4.00e+02 pdb=" CA PRO P 110 " 0.052 5.00e-02 4.00e+02 pdb=" CD PRO P 110 " 0.062 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLU P 132 " -0.068 5.00e-02 4.00e+02 9.32e-02 1.39e+01 pdb=" N PRO P 133 " 0.161 5.00e-02 4.00e+02 pdb=" CA PRO P 133 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO P 133 " -0.051 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CG GLU P 132 " -0.012 2.00e-02 2.50e+03 2.37e-02 5.61e+00 pdb=" CD GLU P 132 " 0.041 2.00e-02 2.50e+03 pdb=" OE1 GLU P 132 " -0.015 2.00e-02 2.50e+03 pdb=" OE2 GLU P 132 " -0.014 2.00e-02 2.50e+03 ... (remaining 4846 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.63: 356 2.63 - 3.20: 24494 3.20 - 3.77: 45812 3.77 - 4.33: 60399 4.33 - 4.90: 99415 Nonbonded interactions: 230476 Sorted by model distance: nonbonded pdb=" OD1 ASP J 460 " pdb="MG MG J1503 " model vdw 2.064 2.170 nonbonded pdb=" OD2 ASP J 462 " pdb="MG MG J1503 " model vdw 2.068 2.170 nonbonded pdb=" OP2 U R 17 " pdb="MG MG J1503 " model vdw 2.072 2.170 nonbonded pdb=" OD2 ASP J 460 " pdb="MG MG J1503 " model vdw 2.074 2.170 nonbonded pdb=" OD1 ASP J 462 " pdb="MG MG J1503 " model vdw 2.078 2.170 ... (remaining 230471 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 'G' and (resid 3 through 218 or resid 220 through 233)) selection = (chain 'H' and (resid 3 through 218 or resid 220 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=0.50 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: 0.010 Normalize map: mean=0, sd=1: 3.780 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: 1.170 Check model and map are aligned: 0.230 Set scattering table: 0.300 Process input model: 79.720 Find NCS groups from input model: 0.590 Set up NCS constraints: 0.140 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.830 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 88.800 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8219 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 : 0.007 0.868 28855 Z= 0.205 Angle : 0.667 52.096 39366 Z= 0.355 Chirality : 0.040 0.332 4498 Planarity : 0.004 0.112 4849 Dihedral : 19.415 177.702 11333 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 9.58 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.47 % Favored : 97.50 % Rotamer: Outliers : 2.60 % Allowed : 28.33 % Favored : 69.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 1.21 (0.15), residues: 3359 helix: 2.30 (0.16), residues: 1159 sheet: 0.71 (0.24), residues: 505 loop : -0.20 (0.15), residues: 1695 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP J 868 HIS 0.004 0.000 HIS H 66 PHE 0.005 0.001 PHE J1100 TYR 0.017 0.001 TYR H 185 ARG 0.008 0.000 ARG K 69 Details of bonding type rmsd hydrogen bonds : bond 0.12939 ( 1243) hydrogen bonds : angle 5.21014 ( 3419) metal coordination : bond 0.00386 ( 8) metal coordination : angle 2.31243 ( 12) covalent geometry : bond 0.00707 (28847) covalent geometry : angle 0.66572 (39354) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 486 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 414 time to evaluate : 2.881 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 37 LYS cc_start: 0.6199 (mmpt) cc_final: 0.5875 (mmtt) REVERT: P 109 THR cc_start: 0.8077 (m) cc_final: 0.7610 (p) REVERT: I 142 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8592 (mt-10) REVERT: I 189 ASP cc_start: 0.8955 (t0) cc_final: 0.8722 (t0) REVERT: I 426 ILE cc_start: 0.9236 (mt) cc_final: 0.9019 (pt) REVERT: I 461 GLU cc_start: 0.8773 (tm-30) cc_final: 0.8475 (tm-30) REVERT: I 488 MET cc_start: 0.8860 (mmp) cc_final: 0.8458 (mmt) REVERT: I 541 GLU cc_start: 0.8768 (mm-30) cc_final: 0.8492 (mp0) REVERT: I 562 GLU cc_start: 0.8594 (tt0) cc_final: 0.8391 (tt0) REVERT: I 574 SER cc_start: 0.8989 (t) cc_final: 0.8764 (t) REVERT: I 704 MET cc_start: 0.9071 (mmm) cc_final: 0.8777 (tpp) REVERT: I 835 GLU cc_start: 0.8185 (tt0) cc_final: 0.7973 (tt0) REVERT: I 849 GLU cc_start: 0.8829 (pm20) cc_final: 0.8579 (pm20) REVERT: I 1178 LYS cc_start: 0.9507 (mppt) cc_final: 0.9233 (mmmt) REVERT: I 1188 ASP cc_start: 0.7924 (t0) cc_final: 0.7537 (t0) REVERT: I 1297 ASP cc_start: 0.7059 (t0) cc_final: 0.6494 (t0) REVERT: I 1321 GLU cc_start: 0.8720 (tp30) cc_final: 0.8343 (tp30) REVERT: J 340 GLN cc_start: 0.8956 (tp40) cc_final: 0.8666 (tp40) REVERT: J 783 LEU cc_start: 0.9453 (OUTLIER) cc_final: 0.9144 (mm) REVERT: J 792 ASN cc_start: 0.8786 (m-40) cc_final: 0.8448 (t0) REVERT: J 825 VAL cc_start: 0.8480 (OUTLIER) cc_final: 0.7803 (p) REVERT: J 837 ASP cc_start: 0.8995 (t0) cc_final: 0.8684 (t0) REVERT: J 839 VAL cc_start: 0.9026 (OUTLIER) cc_final: 0.8660 (p) REVERT: J 1023 HIS cc_start: 0.9135 (m-70) cc_final: 0.8918 (m90) REVERT: J 1250 ASP cc_start: 0.9214 (OUTLIER) cc_final: 0.8921 (m-30) REVERT: J 1350 ASN cc_start: 0.8583 (m-40) cc_final: 0.8063 (m-40) REVERT: J 1373 ARG cc_start: 0.8947 (ttm170) cc_final: 0.8734 (mpt180) REVERT: K 7 GLN cc_start: 0.8895 (tp40) cc_final: 0.8531 (tp40) REVERT: K 15 ASN cc_start: 0.8248 (t0) cc_final: 0.8042 (t0) REVERT: K 69 ARG cc_start: 0.8611 (mmm-85) cc_final: 0.8314 (mmm160) REVERT: G 58 GLU cc_start: 0.8390 (mt-10) cc_final: 0.8172 (mt-10) REVERT: G 80 GLU cc_start: 0.8554 (tt0) cc_final: 0.8251 (tm-30) REVERT: G 194 GLN cc_start: 0.8517 (pm20) cc_final: 0.8306 (mp10) REVERT: H 68 TYR cc_start: 0.8387 (m-10) cc_final: 0.8186 (m-10) REVERT: H 177 TYR cc_start: 0.8618 (m-80) cc_final: 0.8050 (m-80) REVERT: H 205 MET cc_start: 0.7871 (mtp) cc_final: 0.7552 (ttt) outliers start: 72 outliers final: 36 residues processed: 475 average time/residue: 0.4276 time to fit residues: 312.4472 Evaluate side-chains 292 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 252 time to evaluate : 3.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 134 ASP Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 147 SER Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 519 ASN Chi-restraints excluded: chain I residue 851 THR Chi-restraints excluded: chain I residue 1012 GLU Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 264 ASP Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 553 THR Chi-restraints excluded: chain J residue 563 LEU Chi-restraints excluded: chain J residue 564 VAL Chi-restraints excluded: chain J residue 592 VAL Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 753 SER Chi-restraints excluded: chain J residue 783 LEU Chi-restraints excluded: chain J residue 814 CYS Chi-restraints excluded: chain J residue 825 VAL Chi-restraints excluded: chain J residue 839 VAL Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 894 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1164 SER Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1172 LYS Chi-restraints excluded: chain J residue 1250 ASP Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1321 SER Chi-restraints excluded: chain J residue 1344 LEU Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain G residue 145 LYS Chi-restraints excluded: chain H residue 5 VAL Chi-restraints excluded: chain H residue 21 SER Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 231 PHE Chi-restraints excluded: chain H residue 232 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 289 optimal weight: 7.9990 chunk 259 optimal weight: 4.9990 chunk 144 optimal weight: 0.9990 chunk 88 optimal weight: 8.9990 chunk 175 optimal weight: 0.0050 chunk 138 optimal weight: 10.0000 chunk 268 optimal weight: 4.9990 chunk 104 optimal weight: 10.0000 chunk 163 optimal weight: 0.9990 chunk 200 optimal weight: 5.9990 chunk 311 optimal weight: 6.9990 overall best weight: 2.4002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 13 GLN I 387 ASN I 811 ASN I1111 GLN I1116 HIS J 94 GLN J 294 ASN K 29 GLN ** G 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 160 HIS ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 194 GLN H 227 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3548 r_free = 0.3548 target = 0.076302 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.2990 r_free = 0.2990 target = 0.053171 restraints weight = 108020.018| |-----------------------------------------------------------------------------| r_work (start): 0.2950 rms_B_bonded: 3.75 r_work: 0.2789 rms_B_bonded: 4.49 restraints_weight: 0.5000 r_work (final): 0.2789 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2792 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2792 r_free = 0.2792 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2792 r_free = 0.2792 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.35 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2792 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8577 moved from start: 0.2021 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 28855 Z= 0.208 Angle : 0.602 8.566 39366 Z= 0.313 Chirality : 0.042 0.208 4498 Planarity : 0.004 0.051 4849 Dihedral : 16.201 179.134 4778 Min Nonbonded Distance : 1.909 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.77 % Favored : 97.20 % Rotamer: Outliers : 4.38 % Allowed : 24.69 % Favored : 70.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 1.04 (0.15), residues: 3359 helix: 2.11 (0.15), residues: 1162 sheet: 0.54 (0.24), residues: 500 loop : -0.23 (0.15), residues: 1697 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP I 183 HIS 0.004 0.001 HIS J 430 PHE 0.019 0.002 PHE P 126 TYR 0.022 0.002 TYR P 111 ARG 0.007 0.001 ARG I 478 Details of bonding type rmsd hydrogen bonds : bond 0.03910 ( 1243) hydrogen bonds : angle 4.39569 ( 3419) metal coordination : bond 0.00850 ( 8) metal coordination : angle 2.61354 ( 12) covalent geometry : bond 0.00466 (28847) covalent geometry : angle 0.60044 (39354) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 381 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 257 time to evaluate : 5.534 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 32 MET cc_start: 0.9292 (mmm) cc_final: 0.8936 (mmm) REVERT: P 95 GLN cc_start: 0.9179 (mm-40) cc_final: 0.8928 (mm-40) REVERT: P 127 GLN cc_start: 0.8597 (mp10) cc_final: 0.8396 (mm-40) REVERT: I 142 GLU cc_start: 0.9181 (OUTLIER) cc_final: 0.8777 (mt-10) REVERT: I 183 TRP cc_start: 0.8834 (m-10) cc_final: 0.8184 (m-10) REVERT: I 189 ASP cc_start: 0.9031 (t0) cc_final: 0.8811 (t0) REVERT: I 461 GLU cc_start: 0.9013 (tm-30) cc_final: 0.8438 (tm-30) REVERT: I 485 ASP cc_start: 0.8317 (t0) cc_final: 0.8114 (m-30) REVERT: I 503 LYS cc_start: 0.9198 (mmtm) cc_final: 0.8882 (mmtm) REVERT: I 541 GLU cc_start: 0.8866 (mm-30) cc_final: 0.8573 (mp0) REVERT: I 562 GLU cc_start: 0.8843 (tt0) cc_final: 0.8497 (tm-30) REVERT: I 593 LYS cc_start: 0.9396 (OUTLIER) cc_final: 0.8928 (ttmm) REVERT: I 654 ASP cc_start: 0.8375 (t0) cc_final: 0.8153 (t0) REVERT: I 704 MET cc_start: 0.9011 (mmm) cc_final: 0.8697 (tpp) REVERT: I 849 GLU cc_start: 0.9170 (pm20) cc_final: 0.8872 (pm20) REVERT: I 1203 ASP cc_start: 0.7790 (m-30) cc_final: 0.7283 (t0) REVERT: I 1273 MET cc_start: 0.8840 (mmm) cc_final: 0.8631 (mmm) REVERT: I 1297 ASP cc_start: 0.7872 (t0) cc_final: 0.7432 (t0) REVERT: I 1321 GLU cc_start: 0.8966 (tp30) cc_final: 0.8467 (tp30) REVERT: J 192 MET cc_start: 0.8889 (ptm) cc_final: 0.8635 (ptp) REVERT: J 541 LEU cc_start: 0.9583 (OUTLIER) cc_final: 0.9277 (mp) REVERT: J 792 ASN cc_start: 0.8983 (m-40) cc_final: 0.8536 (t0) REVERT: J 837 ASP cc_start: 0.9225 (t0) cc_final: 0.8925 (t0) REVERT: J 913 GLU cc_start: 0.9066 (mm-30) cc_final: 0.8784 (mm-30) REVERT: J 1054 THR cc_start: 0.5738 (OUTLIER) cc_final: 0.5518 (t) REVERT: J 1189 MET cc_start: 0.8901 (tpp) cc_final: 0.8562 (tpp) REVERT: J 1250 ASP cc_start: 0.9273 (m-30) cc_final: 0.9056 (m-30) REVERT: J 1253 ILE cc_start: 0.9427 (OUTLIER) cc_final: 0.9220 (mm) REVERT: J 1254 GLU cc_start: 0.8770 (mt-10) cc_final: 0.8447 (mt-10) REVERT: J 1334 GLU cc_start: 0.9217 (tp30) cc_final: 0.8837 (tp30) REVERT: K 1 MET cc_start: 0.6815 (mmp) cc_final: 0.6485 (mmm) REVERT: K 7 GLN cc_start: 0.8780 (tp40) cc_final: 0.8396 (tp40) REVERT: K 15 ASN cc_start: 0.8531 (t0) cc_final: 0.8227 (t0) REVERT: K 43 ASN cc_start: 0.9512 (t0) cc_final: 0.9305 (t0) REVERT: K 44 ASP cc_start: 0.8951 (m-30) cc_final: 0.8669 (m-30) REVERT: K 62 GLN cc_start: 0.9284 (tp-100) cc_final: 0.9059 (tp-100) REVERT: K 69 ARG cc_start: 0.9031 (mmm-85) cc_final: 0.8437 (mmm160) REVERT: K 72 GLN cc_start: 0.8943 (tm-30) cc_final: 0.8611 (tm-30) REVERT: K 73 GLN cc_start: 0.8899 (mm-40) cc_final: 0.8493 (mt0) REVERT: G 25 LYS cc_start: 0.8976 (OUTLIER) cc_final: 0.8738 (mtmm) REVERT: G 80 GLU cc_start: 0.9031 (tt0) cc_final: 0.8556 (tm-30) REVERT: G 181 GLU cc_start: 0.8425 (OUTLIER) cc_final: 0.7971 (pm20) REVERT: H 142 MET cc_start: 0.8434 (ptp) cc_final: 0.7092 (pmm) REVERT: H 188 GLU cc_start: 0.8797 (OUTLIER) cc_final: 0.8428 (pt0) REVERT: H 193 GLU cc_start: 0.7653 (tm-30) cc_final: 0.7142 (tm-30) REVERT: H 194 GLN cc_start: 0.8783 (mm110) cc_final: 0.8441 (mp10) REVERT: H 200 LYS cc_start: 0.8976 (ptmt) cc_final: 0.8556 (ttpp) outliers start: 124 outliers final: 54 residues processed: 363 average time/residue: 0.5240 time to fit residues: 311.4464 Evaluate side-chains 286 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 224 time to evaluate : 4.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 90 SER Chi-restraints excluded: chain P residue 130 PHE Chi-restraints excluded: chain P residue 133 PRO Chi-restraints excluded: chain P residue 147 ASN Chi-restraints excluded: chain I residue 142 GLU Chi-restraints excluded: chain I residue 164 THR Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 318 SER Chi-restraints excluded: chain I residue 388 LEU Chi-restraints excluded: chain I residue 391 SER Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 429 MET Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 522 SER Chi-restraints excluded: chain I residue 593 LYS Chi-restraints excluded: chain I residue 838 CYS Chi-restraints excluded: chain I residue 1012 GLU Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1286 THR Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 146 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 265 LEU Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 541 LEU Chi-restraints excluded: chain J residue 553 THR Chi-restraints excluded: chain J residue 638 SER Chi-restraints excluded: chain J residue 661 VAL Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 839 VAL Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 910 ASN Chi-restraints excluded: chain J residue 931 THR Chi-restraints excluded: chain J residue 932 MET Chi-restraints excluded: chain J residue 963 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1054 THR Chi-restraints excluded: chain J residue 1101 LEU Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1172 LYS Chi-restraints excluded: chain J residue 1243 LEU Chi-restraints excluded: chain J residue 1253 ILE Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1365 TYR Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain G residue 25 LYS Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain G residue 181 GLU Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 90 VAL Chi-restraints excluded: chain H residue 188 GLU Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 231 PHE Chi-restraints excluded: chain H residue 232 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 150 optimal weight: 3.9990 chunk 226 optimal weight: 1.9990 chunk 203 optimal weight: 7.9990 chunk 201 optimal weight: 0.9990 chunk 25 optimal weight: 2.9990 chunk 210 optimal weight: 7.9990 chunk 183 optimal weight: 6.9990 chunk 303 optimal weight: 2.9990 chunk 213 optimal weight: 2.9990 chunk 172 optimal weight: 5.9990 chunk 227 optimal weight: 4.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 357 ASN I 659 GLN I1013 GLN J 94 GLN ** J1098 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1279 GLN G 23 HIS ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3519 r_free = 0.3519 target = 0.074768 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.2958 r_free = 0.2958 target = 0.051714 restraints weight = 115795.237| |-----------------------------------------------------------------------------| r_work (start): 0.2917 rms_B_bonded: 3.75 r_work: 0.2755 rms_B_bonded: 4.44 restraints_weight: 0.5000 r_work (final): 0.2755 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2756 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2756 r_free = 0.2756 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.35 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2756 r_free = 0.2756 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2756 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8640 moved from start: 0.2776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.119 28855 Z= 0.197 Angle : 0.571 12.391 39366 Z= 0.296 Chirality : 0.042 0.223 4498 Planarity : 0.004 0.073 4849 Dihedral : 16.222 178.699 4746 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 8.34 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.74 % Favored : 97.23 % Rotamer: Outliers : 3.96 % Allowed : 24.24 % Favored : 71.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 0.95 (0.15), residues: 3359 helix: 2.03 (0.15), residues: 1179 sheet: 0.40 (0.24), residues: 487 loop : -0.27 (0.15), residues: 1693 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP J 115 HIS 0.004 0.001 HIS J 430 PHE 0.014 0.001 PHE I1323 TYR 0.022 0.001 TYR I 123 ARG 0.005 0.000 ARG I 996 Details of bonding type rmsd hydrogen bonds : bond 0.03819 ( 1243) hydrogen bonds : angle 4.32857 ( 3419) metal coordination : bond 0.01064 ( 8) metal coordination : angle 2.17104 ( 12) covalent geometry : bond 0.00442 (28847) covalent geometry : angle 0.56994 (39354) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 332 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 112 poor density : 220 time to evaluate : 3.278 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 32 MET cc_start: 0.9356 (mmm) cc_final: 0.9040 (mmm) REVERT: P 76 SER cc_start: 0.9096 (t) cc_final: 0.8421 (m) REVERT: P 95 GLN cc_start: 0.9207 (mm-40) cc_final: 0.8853 (mm-40) REVERT: P 111 TYR cc_start: 0.7677 (m-80) cc_final: 0.7405 (m-80) REVERT: P 127 GLN cc_start: 0.8633 (mp10) cc_final: 0.7544 (tm-30) REVERT: P 140 MET cc_start: 0.9377 (OUTLIER) cc_final: 0.9164 (mpt) REVERT: I 85 CYS cc_start: 0.8631 (m) cc_final: 0.8308 (m) REVERT: I 142 GLU cc_start: 0.9127 (mm-30) cc_final: 0.8768 (mt-10) REVERT: I 183 TRP cc_start: 0.8898 (m-10) cc_final: 0.8164 (m-10) REVERT: I 189 ASP cc_start: 0.9038 (t0) cc_final: 0.8818 (t0) REVERT: I 430 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8679 (mtmm) REVERT: I 461 GLU cc_start: 0.8997 (tm-30) cc_final: 0.8775 (tm-30) REVERT: I 485 ASP cc_start: 0.8504 (t0) cc_final: 0.8262 (m-30) REVERT: I 503 LYS cc_start: 0.9283 (mmtm) cc_final: 0.9018 (mmtm) REVERT: I 541 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8564 (mp0) REVERT: I 562 GLU cc_start: 0.8797 (tt0) cc_final: 0.8398 (tm-30) REVERT: I 593 LYS cc_start: 0.9420 (OUTLIER) cc_final: 0.8964 (tptm) REVERT: I 654 ASP cc_start: 0.8367 (t0) cc_final: 0.8117 (t0) REVERT: I 704 MET cc_start: 0.9072 (mmm) cc_final: 0.8767 (tpp) REVERT: I 849 GLU cc_start: 0.9238 (pm20) cc_final: 0.8927 (pm20) REVERT: I 1203 ASP cc_start: 0.7864 (m-30) cc_final: 0.7283 (t0) REVERT: I 1297 ASP cc_start: 0.7931 (t0) cc_final: 0.7551 (t0) REVERT: I 1312 ASN cc_start: 0.8929 (OUTLIER) cc_final: 0.8642 (p0) REVERT: J 133 ARG cc_start: 0.8794 (mmm-85) cc_final: 0.8475 (mmm-85) REVERT: J 177 ASP cc_start: 0.8608 (t0) cc_final: 0.8193 (p0) REVERT: J 229 GLN cc_start: 0.8993 (OUTLIER) cc_final: 0.8735 (tm-30) REVERT: J 298 MET cc_start: 0.8677 (OUTLIER) cc_final: 0.8395 (ttm) REVERT: J 322 ARG cc_start: 0.7946 (ptm160) cc_final: 0.7662 (ptm160) REVERT: J 541 LEU cc_start: 0.9612 (OUTLIER) cc_final: 0.9351 (mp) REVERT: J 563 LEU cc_start: 0.8785 (OUTLIER) cc_final: 0.8424 (mm) REVERT: J 783 LEU cc_start: 0.9450 (OUTLIER) cc_final: 0.9085 (mm) REVERT: J 792 ASN cc_start: 0.8983 (m-40) cc_final: 0.8616 (t0) REVERT: J 913 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8776 (mm-30) REVERT: J 933 ARG cc_start: 0.5720 (OUTLIER) cc_final: 0.4694 (ptm160) REVERT: J 1054 THR cc_start: 0.5783 (OUTLIER) cc_final: 0.5571 (t) REVERT: J 1172 LYS cc_start: 0.9208 (OUTLIER) cc_final: 0.8927 (mmtt) REVERT: J 1253 ILE cc_start: 0.9428 (OUTLIER) cc_final: 0.9220 (mm) REVERT: J 1373 ARG cc_start: 0.8263 (mpt180) cc_final: 0.7955 (tpp-160) REVERT: K 7 GLN cc_start: 0.8797 (tp40) cc_final: 0.8497 (tp40) REVERT: K 15 ASN cc_start: 0.8589 (t0) cc_final: 0.8293 (t0) REVERT: K 43 ASN cc_start: 0.9489 (t0) cc_final: 0.9153 (t0) REVERT: K 44 ASP cc_start: 0.9029 (m-30) cc_final: 0.8818 (m-30) REVERT: K 62 GLN cc_start: 0.9277 (tp-100) cc_final: 0.9049 (tm-30) REVERT: K 69 ARG cc_start: 0.9157 (mmm-85) cc_final: 0.8597 (mmm160) REVERT: K 72 GLN cc_start: 0.9077 (tm-30) cc_final: 0.8570 (tm-30) REVERT: K 73 GLN cc_start: 0.8941 (mm-40) cc_final: 0.8511 (mt0) REVERT: G 58 GLU cc_start: 0.8708 (mt-10) cc_final: 0.8471 (mt-10) REVERT: G 80 GLU cc_start: 0.9083 (tt0) cc_final: 0.8618 (tm-30) REVERT: H 117 HIS cc_start: 0.8445 (t-90) cc_final: 0.8220 (t-90) REVERT: H 142 MET cc_start: 0.8649 (ptp) cc_final: 0.8066 (pmm) REVERT: H 194 GLN cc_start: 0.8740 (mm110) cc_final: 0.8492 (mm110) outliers start: 112 outliers final: 58 residues processed: 317 average time/residue: 0.4255 time to fit residues: 218.2210 Evaluate side-chains 278 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 207 time to evaluate : 2.866 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 55 LEU Chi-restraints excluded: chain P residue 133 PRO Chi-restraints excluded: chain P residue 140 MET Chi-restraints excluded: chain I residue 135 THR Chi-restraints excluded: chain I residue 164 THR Chi-restraints excluded: chain I residue 209 ILE Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 318 SER Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 357 ASN Chi-restraints excluded: chain I residue 391 SER Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 430 LYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 563 THR Chi-restraints excluded: chain I residue 589 THR Chi-restraints excluded: chain I residue 593 LYS Chi-restraints excluded: chain I residue 764 CYS Chi-restraints excluded: chain I residue 790 ASP Chi-restraints excluded: chain I residue 802 VAL Chi-restraints excluded: chain I residue 838 CYS Chi-restraints excluded: chain I residue 1012 GLU Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1227 VAL Chi-restraints excluded: chain I residue 1312 ASN Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 229 GLN Chi-restraints excluded: chain J residue 252 LEU Chi-restraints excluded: chain J residue 264 ASP Chi-restraints excluded: chain J residue 265 LEU Chi-restraints excluded: chain J residue 298 MET Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 541 LEU Chi-restraints excluded: chain J residue 563 LEU Chi-restraints excluded: chain J residue 661 VAL Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 783 LEU Chi-restraints excluded: chain J residue 839 VAL Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 894 VAL Chi-restraints excluded: chain J residue 910 ASN Chi-restraints excluded: chain J residue 931 THR Chi-restraints excluded: chain J residue 933 ARG Chi-restraints excluded: chain J residue 963 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1023 HIS Chi-restraints excluded: chain J residue 1054 THR Chi-restraints excluded: chain J residue 1059 LEU Chi-restraints excluded: chain J residue 1101 LEU Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1172 LYS Chi-restraints excluded: chain J residue 1186 TYR Chi-restraints excluded: chain J residue 1243 LEU Chi-restraints excluded: chain J residue 1253 ILE Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1310 THR Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1365 TYR Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 38 LEU Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain H residue 5 VAL Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 231 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 105 optimal weight: 10.0000 chunk 339 optimal weight: 2.9990 chunk 97 optimal weight: 2.9990 chunk 112 optimal weight: 20.0000 chunk 116 optimal weight: 6.9990 chunk 286 optimal weight: 0.0060 chunk 146 optimal weight: 2.9990 chunk 118 optimal weight: 3.9990 chunk 58 optimal weight: 1.9990 chunk 7 optimal weight: 8.9990 chunk 10 optimal weight: 10.0000 overall best weight: 2.2004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 294 ASN J1098 GLN J1279 GLN G 194 GLN ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3509 r_free = 0.3509 target = 0.074295 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.051167 restraints weight = 123790.560| |-----------------------------------------------------------------------------| r_work (start): 0.2903 rms_B_bonded: 3.86 r_work: 0.2740 rms_B_bonded: 4.52 restraints_weight: 0.5000 r_work (final): 0.2740 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2741 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2741 r_free = 0.2741 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2741 r_free = 0.2741 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.35 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2741 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8657 moved from start: 0.3033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 28855 Z= 0.184 Angle : 0.563 12.248 39366 Z= 0.290 Chirality : 0.042 0.176 4498 Planarity : 0.004 0.082 4849 Dihedral : 16.248 178.278 4743 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.77 % Favored : 97.20 % Rotamer: Outliers : 3.99 % Allowed : 24.55 % Favored : 71.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 0.93 (0.15), residues: 3359 helix: 2.05 (0.15), residues: 1178 sheet: 0.33 (0.24), residues: 472 loop : -0.29 (0.15), residues: 1709 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP J 115 HIS 0.004 0.001 HIS P 65 PHE 0.019 0.001 PHE P 126 TYR 0.020 0.001 TYR I 123 ARG 0.007 0.000 ARG I 359 Details of bonding type rmsd hydrogen bonds : bond 0.03634 ( 1243) hydrogen bonds : angle 4.26488 ( 3419) metal coordination : bond 0.01008 ( 8) metal coordination : angle 1.80848 ( 12) covalent geometry : bond 0.00414 (28847) covalent geometry : angle 0.56266 (39354) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 330 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 217 time to evaluate : 3.666 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 15 GLN cc_start: 0.8828 (mp10) cc_final: 0.8619 (mp10) REVERT: P 76 SER cc_start: 0.9150 (t) cc_final: 0.8440 (m) REVERT: P 95 GLN cc_start: 0.9253 (mm-40) cc_final: 0.8845 (mm-40) REVERT: P 111 TYR cc_start: 0.7710 (m-80) cc_final: 0.7184 (m-80) REVERT: I 142 GLU cc_start: 0.9143 (mm-30) cc_final: 0.8770 (mt-10) REVERT: I 183 TRP cc_start: 0.8979 (m-10) cc_final: 0.8245 (m-10) REVERT: I 189 ASP cc_start: 0.9039 (t0) cc_final: 0.8814 (t0) REVERT: I 430 LYS cc_start: 0.9169 (OUTLIER) cc_final: 0.8700 (mtmm) REVERT: I 461 GLU cc_start: 0.9010 (tm-30) cc_final: 0.8790 (tm-30) REVERT: I 485 ASP cc_start: 0.8546 (t0) cc_final: 0.8280 (m-30) REVERT: I 541 GLU cc_start: 0.8892 (mm-30) cc_final: 0.8602 (mp0) REVERT: I 562 GLU cc_start: 0.8816 (tt0) cc_final: 0.8457 (tm-30) REVERT: I 593 LYS cc_start: 0.9409 (OUTLIER) cc_final: 0.8943 (tptm) REVERT: I 654 ASP cc_start: 0.8400 (t0) cc_final: 0.8079 (t70) REVERT: I 704 MET cc_start: 0.9072 (mmm) cc_final: 0.8769 (tpp) REVERT: I 849 GLU cc_start: 0.9251 (pm20) cc_final: 0.8926 (pm20) REVERT: I 1164 PHE cc_start: 0.9088 (OUTLIER) cc_final: 0.8077 (m-10) REVERT: I 1297 ASP cc_start: 0.8092 (t0) cc_final: 0.7742 (t0) REVERT: J 133 ARG cc_start: 0.8827 (mmm-85) cc_final: 0.8495 (mmm-85) REVERT: J 177 ASP cc_start: 0.8605 (t0) cc_final: 0.8220 (p0) REVERT: J 229 GLN cc_start: 0.8999 (OUTLIER) cc_final: 0.8740 (tm-30) REVERT: J 298 MET cc_start: 0.8702 (OUTLIER) cc_final: 0.8436 (ttm) REVERT: J 322 ARG cc_start: 0.7904 (ptm160) cc_final: 0.7566 (ptm160) REVERT: J 563 LEU cc_start: 0.8728 (OUTLIER) cc_final: 0.8406 (mm) REVERT: J 783 LEU cc_start: 0.9444 (OUTLIER) cc_final: 0.9077 (mm) REVERT: J 792 ASN cc_start: 0.9004 (m-40) cc_final: 0.8653 (t0) REVERT: J 830 ASP cc_start: 0.8763 (t0) cc_final: 0.8460 (t0) REVERT: J 913 GLU cc_start: 0.9060 (mm-30) cc_final: 0.8830 (mm-30) REVERT: J 933 ARG cc_start: 0.5730 (OUTLIER) cc_final: 0.4610 (ptm160) REVERT: J 1054 THR cc_start: 0.5838 (OUTLIER) cc_final: 0.5621 (t) REVERT: J 1144 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.9130 (mm) REVERT: J 1146 GLU cc_start: 0.8774 (mm-30) cc_final: 0.8561 (mm-30) REVERT: J 1175 LEU cc_start: 0.7861 (OUTLIER) cc_final: 0.7461 (pt) REVERT: J 1373 ARG cc_start: 0.8226 (mpt180) cc_final: 0.7914 (tpp-160) REVERT: K 7 GLN cc_start: 0.8809 (tp40) cc_final: 0.8540 (tp40) REVERT: K 15 ASN cc_start: 0.8585 (t0) cc_final: 0.8275 (t0) REVERT: K 43 ASN cc_start: 0.9480 (t0) cc_final: 0.9111 (t0) REVERT: K 62 GLN cc_start: 0.9263 (tp-100) cc_final: 0.9035 (tm-30) REVERT: K 69 ARG cc_start: 0.9153 (mmm-85) cc_final: 0.8422 (mmm160) REVERT: K 72 GLN cc_start: 0.9101 (tm-30) cc_final: 0.8331 (tm-30) REVERT: G 80 GLU cc_start: 0.9120 (tt0) cc_final: 0.8709 (tm-30) REVERT: G 181 GLU cc_start: 0.8445 (OUTLIER) cc_final: 0.8125 (pm20) REVERT: H 29 GLU cc_start: 0.8418 (tt0) cc_final: 0.8074 (tm-30) REVERT: H 117 HIS cc_start: 0.8439 (t-90) cc_final: 0.8210 (t-90) REVERT: H 142 MET cc_start: 0.8703 (ptp) cc_final: 0.8140 (pmm) outliers start: 113 outliers final: 68 residues processed: 316 average time/residue: 0.3992 time to fit residues: 206.3258 Evaluate side-chains 285 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 205 time to evaluate : 2.877 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 115 LYS Chi-restraints excluded: chain P residue 119 THR Chi-restraints excluded: chain P residue 133 PRO Chi-restraints excluded: chain P residue 147 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain I residue 62 TYR Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 135 THR Chi-restraints excluded: chain I residue 164 THR Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 209 ILE Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 318 SER Chi-restraints excluded: chain I residue 391 SER Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 430 LYS Chi-restraints excluded: chain I residue 522 SER Chi-restraints excluded: chain I residue 563 THR Chi-restraints excluded: chain I residue 593 LYS Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 764 CYS Chi-restraints excluded: chain I residue 790 ASP Chi-restraints excluded: chain I residue 802 VAL Chi-restraints excluded: chain I residue 838 CYS Chi-restraints excluded: chain I residue 1012 GLU Chi-restraints excluded: chain I residue 1164 PHE Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1286 THR Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 146 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 229 GLN Chi-restraints excluded: chain J residue 252 LEU Chi-restraints excluded: chain J residue 264 ASP Chi-restraints excluded: chain J residue 265 LEU Chi-restraints excluded: chain J residue 298 MET Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 441 LEU Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 563 LEU Chi-restraints excluded: chain J residue 661 VAL Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 721 SER Chi-restraints excluded: chain J residue 754 ILE Chi-restraints excluded: chain J residue 783 LEU Chi-restraints excluded: chain J residue 839 VAL Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 910 ASN Chi-restraints excluded: chain J residue 931 THR Chi-restraints excluded: chain J residue 933 ARG Chi-restraints excluded: chain J residue 963 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1023 HIS Chi-restraints excluded: chain J residue 1054 THR Chi-restraints excluded: chain J residue 1059 LEU Chi-restraints excluded: chain J residue 1101 LEU Chi-restraints excluded: chain J residue 1144 LEU Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1172 LYS Chi-restraints excluded: chain J residue 1175 LEU Chi-restraints excluded: chain J residue 1186 TYR Chi-restraints excluded: chain J residue 1243 LEU Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 38 LEU Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain G residue 181 GLU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 181 GLU Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 231 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 308 optimal weight: 4.9990 chunk 17 optimal weight: 0.4980 chunk 168 optimal weight: 0.9990 chunk 143 optimal weight: 4.9990 chunk 138 optimal weight: 10.0000 chunk 342 optimal weight: 2.9990 chunk 58 optimal weight: 0.6980 chunk 160 optimal weight: 4.9990 chunk 250 optimal weight: 20.0000 chunk 267 optimal weight: 7.9990 chunk 234 optimal weight: 10.0000 overall best weight: 2.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 357 ASN J1279 GLN ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.074192 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.2923 r_free = 0.2923 target = 0.050589 restraints weight = 128323.005| |-----------------------------------------------------------------------------| r_work (start): 0.2882 rms_B_bonded: 4.04 r_work: 0.2714 rms_B_bonded: 4.69 restraints_weight: 0.5000 r_work (final): 0.2714 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2720 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2720 r_free = 0.2720 target_work(ls_wunit_k1) = 0.044 | | occupancies: max = 1.00 min = 0.35 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2720 r_free = 0.2720 target_work(ls_wunit_k1) = 0.044 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2720 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8671 moved from start: 0.3256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 28855 Z= 0.173 Angle : 0.556 12.334 39366 Z= 0.285 Chirality : 0.041 0.164 4498 Planarity : 0.004 0.084 4849 Dihedral : 16.284 178.383 4743 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 8.90 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.86 % Favored : 97.11 % Rotamer: Outliers : 3.96 % Allowed : 24.48 % Favored : 71.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 3359 helix: 2.03 (0.15), residues: 1186 sheet: 0.01 (0.23), residues: 500 loop : -0.26 (0.15), residues: 1673 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP J 115 HIS 0.004 0.001 HIS P 65 PHE 0.013 0.001 PHE I 812 TYR 0.021 0.001 TYR I 123 ARG 0.009 0.000 ARG P 43 Details of bonding type rmsd hydrogen bonds : bond 0.03552 ( 1243) hydrogen bonds : angle 4.25259 ( 3419) metal coordination : bond 0.00954 ( 8) metal coordination : angle 1.77910 ( 12) covalent geometry : bond 0.00393 (28847) covalent geometry : angle 0.55482 (39354) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 327 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 112 poor density : 215 time to evaluate : 3.124 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 15 GLN cc_start: 0.8860 (mp10) cc_final: 0.8660 (mp10) REVERT: P 32 MET cc_start: 0.9388 (mmm) cc_final: 0.9058 (mmm) REVERT: P 76 SER cc_start: 0.9157 (t) cc_final: 0.8420 (m) REVERT: P 95 GLN cc_start: 0.9284 (mm-40) cc_final: 0.8847 (mm-40) REVERT: P 111 TYR cc_start: 0.7664 (m-80) cc_final: 0.7240 (m-80) REVERT: P 127 GLN cc_start: 0.7627 (mm-40) cc_final: 0.6621 (tp-100) REVERT: I 183 TRP cc_start: 0.9022 (m-10) cc_final: 0.8252 (m-10) REVERT: I 189 ASP cc_start: 0.9064 (t0) cc_final: 0.8822 (t0) REVERT: I 369 MET cc_start: 0.9182 (tmt) cc_final: 0.8797 (tmm) REVERT: I 430 LYS cc_start: 0.9177 (OUTLIER) cc_final: 0.8726 (mtmm) REVERT: I 461 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8796 (tm-30) REVERT: I 485 ASP cc_start: 0.8622 (t0) cc_final: 0.8336 (m-30) REVERT: I 541 GLU cc_start: 0.8899 (mm-30) cc_final: 0.8605 (mp0) REVERT: I 562 GLU cc_start: 0.8816 (tt0) cc_final: 0.8458 (tm-30) REVERT: I 593 LYS cc_start: 0.9424 (OUTLIER) cc_final: 0.8999 (tptm) REVERT: I 654 ASP cc_start: 0.8435 (t0) cc_final: 0.8132 (t0) REVERT: I 704 MET cc_start: 0.9071 (mmm) cc_final: 0.8774 (tpp) REVERT: I 849 GLU cc_start: 0.9282 (pm20) cc_final: 0.8957 (pm20) REVERT: I 1164 PHE cc_start: 0.9109 (OUTLIER) cc_final: 0.8083 (m-10) REVERT: I 1240 ASP cc_start: 0.8865 (p0) cc_final: 0.8635 (p0) REVERT: I 1297 ASP cc_start: 0.8126 (t0) cc_final: 0.7778 (t0) REVERT: J 133 ARG cc_start: 0.8887 (mmm-85) cc_final: 0.8531 (mmm-85) REVERT: J 177 ASP cc_start: 0.8690 (t0) cc_final: 0.8286 (p0) REVERT: J 229 GLN cc_start: 0.9001 (OUTLIER) cc_final: 0.8743 (tm-30) REVERT: J 298 MET cc_start: 0.8727 (OUTLIER) cc_final: 0.8454 (ttm) REVERT: J 563 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8394 (mm) REVERT: J 743 MET cc_start: 0.9360 (ptm) cc_final: 0.9043 (ptm) REVERT: J 762 ASN cc_start: 0.8512 (OUTLIER) cc_final: 0.8293 (m-40) REVERT: J 783 LEU cc_start: 0.9444 (OUTLIER) cc_final: 0.9070 (mm) REVERT: J 792 ASN cc_start: 0.9033 (m-40) cc_final: 0.8685 (t0) REVERT: J 821 MET cc_start: 0.8775 (OUTLIER) cc_final: 0.8517 (mmm) REVERT: J 844 THR cc_start: 0.8800 (OUTLIER) cc_final: 0.8507 (p) REVERT: J 913 GLU cc_start: 0.9071 (mm-30) cc_final: 0.8853 (mm-30) REVERT: J 1054 THR cc_start: 0.5861 (OUTLIER) cc_final: 0.5645 (t) REVERT: J 1144 LEU cc_start: 0.9382 (OUTLIER) cc_final: 0.9044 (mm) REVERT: J 1172 LYS cc_start: 0.9094 (OUTLIER) cc_final: 0.8860 (mmtt) REVERT: J 1175 LEU cc_start: 0.7860 (OUTLIER) cc_final: 0.7481 (pt) REVERT: J 1373 ARG cc_start: 0.8207 (mpt180) cc_final: 0.7873 (tpp-160) REVERT: K 7 GLN cc_start: 0.8771 (tp40) cc_final: 0.8535 (tp40) REVERT: K 15 ASN cc_start: 0.8606 (t0) cc_final: 0.8295 (t0) REVERT: K 43 ASN cc_start: 0.9508 (t0) cc_final: 0.9052 (t0) REVERT: K 62 GLN cc_start: 0.9292 (tp-100) cc_final: 0.9077 (tm-30) REVERT: K 69 ARG cc_start: 0.9169 (mmm-85) cc_final: 0.8682 (mmm160) REVERT: K 72 GLN cc_start: 0.9128 (tm-30) cc_final: 0.8411 (tm-30) REVERT: K 73 GLN cc_start: 0.9026 (mm-40) cc_final: 0.8775 (mm-40) REVERT: G 80 GLU cc_start: 0.9163 (tt0) cc_final: 0.8713 (tm-30) REVERT: G 181 GLU cc_start: 0.8471 (OUTLIER) cc_final: 0.8037 (pm20) REVERT: H 20 SER cc_start: 0.8945 (OUTLIER) cc_final: 0.8552 (m) REVERT: H 29 GLU cc_start: 0.8369 (tt0) cc_final: 0.8024 (tm-30) REVERT: H 117 HIS cc_start: 0.8505 (t-90) cc_final: 0.8099 (t-90) REVERT: H 142 MET cc_start: 0.8788 (ptp) cc_final: 0.8185 (pmm) outliers start: 112 outliers final: 72 residues processed: 313 average time/residue: 0.4357 time to fit residues: 223.3751 Evaluate side-chains 299 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 211 time to evaluate : 3.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 115 LYS Chi-restraints excluded: chain P residue 119 THR Chi-restraints excluded: chain P residue 133 PRO Chi-restraints excluded: chain P residue 147 ASN Chi-restraints excluded: chain I residue 62 TYR Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 135 THR Chi-restraints excluded: chain I residue 164 THR Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 209 ILE Chi-restraints excluded: chain I residue 276 GLN Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 318 SER Chi-restraints excluded: chain I residue 391 SER Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 430 LYS Chi-restraints excluded: chain I residue 563 THR Chi-restraints excluded: chain I residue 589 THR Chi-restraints excluded: chain I residue 593 LYS Chi-restraints excluded: chain I residue 764 CYS Chi-restraints excluded: chain I residue 790 ASP Chi-restraints excluded: chain I residue 802 VAL Chi-restraints excluded: chain I residue 838 CYS Chi-restraints excluded: chain I residue 844 LYS Chi-restraints excluded: chain I residue 1012 GLU Chi-restraints excluded: chain I residue 1164 PHE Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1227 VAL Chi-restraints excluded: chain I residue 1286 THR Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 146 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 229 GLN Chi-restraints excluded: chain J residue 252 LEU Chi-restraints excluded: chain J residue 264 ASP Chi-restraints excluded: chain J residue 265 LEU Chi-restraints excluded: chain J residue 298 MET Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 441 LEU Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 501 VAL Chi-restraints excluded: chain J residue 563 LEU Chi-restraints excluded: chain J residue 604 MET Chi-restraints excluded: chain J residue 661 VAL Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 721 SER Chi-restraints excluded: chain J residue 762 ASN Chi-restraints excluded: chain J residue 783 LEU Chi-restraints excluded: chain J residue 821 MET Chi-restraints excluded: chain J residue 839 VAL Chi-restraints excluded: chain J residue 844 THR Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 894 VAL Chi-restraints excluded: chain J residue 910 ASN Chi-restraints excluded: chain J residue 931 THR Chi-restraints excluded: chain J residue 963 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1023 HIS Chi-restraints excluded: chain J residue 1054 THR Chi-restraints excluded: chain J residue 1059 LEU Chi-restraints excluded: chain J residue 1101 LEU Chi-restraints excluded: chain J residue 1144 LEU Chi-restraints excluded: chain J residue 1172 LYS Chi-restraints excluded: chain J residue 1175 LEU Chi-restraints excluded: chain J residue 1186 TYR Chi-restraints excluded: chain J residue 1243 LEU Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 38 LEU Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain G residue 181 GLU Chi-restraints excluded: chain H residue 5 VAL Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 181 GLU Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 231 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 117 optimal weight: 10.0000 chunk 84 optimal weight: 3.9990 chunk 115 optimal weight: 7.9990 chunk 170 optimal weight: 3.9990 chunk 108 optimal weight: 8.9990 chunk 91 optimal weight: 4.9990 chunk 76 optimal weight: 5.9990 chunk 9 optimal weight: 6.9990 chunk 202 optimal weight: 8.9990 chunk 169 optimal weight: 1.9990 chunk 54 optimal weight: 5.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 273 HIS I 357 ASN ** I1288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 435 GLN J1279 GLN ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3438 r_free = 0.3438 target = 0.071513 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.2843 r_free = 0.2843 target = 0.047965 restraints weight = 136828.521| |-----------------------------------------------------------------------------| r_work (start): 0.2805 rms_B_bonded: 4.08 r_work: 0.2625 rms_B_bonded: 4.75 restraints_weight: 0.5000 r_work (final): 0.2625 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2629 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2629 r_free = 0.2629 target_work(ls_wunit_k1) = 0.041 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2629 r_free = 0.2629 target_work(ls_wunit_k1) = 0.041 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2629 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8744 moved from start: 0.3871 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.082 28855 Z= 0.321 Angle : 0.676 12.816 39366 Z= 0.347 Chirality : 0.044 0.229 4498 Planarity : 0.004 0.078 4849 Dihedral : 16.483 178.687 4742 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 10.79 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.67 % Favored : 96.28 % Rotamer: Outliers : 4.76 % Allowed : 24.58 % Favored : 70.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 0.56 (0.15), residues: 3359 helix: 1.75 (0.15), residues: 1179 sheet: -0.23 (0.23), residues: 499 loop : -0.40 (0.15), residues: 1681 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP J 115 HIS 0.005 0.001 HIS I 832 PHE 0.020 0.002 PHE I 812 TYR 0.021 0.002 TYR J 631 ARG 0.014 0.001 ARG G 158 Details of bonding type rmsd hydrogen bonds : bond 0.04429 ( 1243) hydrogen bonds : angle 4.59811 ( 3419) metal coordination : bond 0.01800 ( 8) metal coordination : angle 2.53202 ( 12) covalent geometry : bond 0.00722 (28847) covalent geometry : angle 0.67473 (39354) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 344 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 135 poor density : 209 time to evaluate : 3.062 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 11 ARG cc_start: 0.7871 (ttt180) cc_final: 0.7417 (ttt-90) REVERT: P 76 SER cc_start: 0.9260 (t) cc_final: 0.8496 (m) REVERT: P 95 GLN cc_start: 0.9350 (mm-40) cc_final: 0.8904 (mm-40) REVERT: P 111 TYR cc_start: 0.7622 (m-80) cc_final: 0.6964 (m-80) REVERT: P 127 GLN cc_start: 0.7463 (mm-40) cc_final: 0.7093 (mm-40) REVERT: P 140 MET cc_start: 0.9521 (mmm) cc_final: 0.9228 (mmm) REVERT: I 142 GLU cc_start: 0.9152 (mt-10) cc_final: 0.8891 (mt-10) REVERT: I 189 ASP cc_start: 0.9109 (t0) cc_final: 0.8880 (t0) REVERT: I 369 MET cc_start: 0.9259 (tmt) cc_final: 0.8856 (tmm) REVERT: I 403 MET cc_start: 0.9235 (tmm) cc_final: 0.8998 (tmm) REVERT: I 461 GLU cc_start: 0.9035 (tm-30) cc_final: 0.8794 (tm-30) REVERT: I 485 ASP cc_start: 0.8925 (t0) cc_final: 0.8526 (m-30) REVERT: I 488 MET cc_start: 0.8920 (mmp) cc_final: 0.8615 (mmt) REVERT: I 541 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8690 (mp0) REVERT: I 562 GLU cc_start: 0.8803 (tt0) cc_final: 0.8572 (tm-30) REVERT: I 593 LYS cc_start: 0.9468 (OUTLIER) cc_final: 0.8957 (ttmm) REVERT: I 654 ASP cc_start: 0.8531 (t0) cc_final: 0.8170 (t70) REVERT: I 704 MET cc_start: 0.9116 (mmm) cc_final: 0.8829 (tpp) REVERT: I 813 GLU cc_start: 0.8832 (mm-30) cc_final: 0.8486 (tp30) REVERT: I 849 GLU cc_start: 0.9329 (pm20) cc_final: 0.9030 (pm20) REVERT: I 1164 PHE cc_start: 0.9152 (OUTLIER) cc_final: 0.8942 (m-10) REVERT: I 1240 ASP cc_start: 0.8905 (p0) cc_final: 0.8696 (p0) REVERT: I 1297 ASP cc_start: 0.8441 (t0) cc_final: 0.8050 (t0) REVERT: J 133 ARG cc_start: 0.8989 (mmm-85) cc_final: 0.8633 (mmm-85) REVERT: J 322 ARG cc_start: 0.7945 (ptm160) cc_final: 0.7739 (ptm160) REVERT: J 417 ARG cc_start: 0.9194 (OUTLIER) cc_final: 0.8866 (mtp85) REVERT: J 466 MET cc_start: 0.9170 (mtp) cc_final: 0.8951 (mtm) REVERT: J 743 MET cc_start: 0.9457 (ptm) cc_final: 0.9225 (ptm) REVERT: J 755 ILE cc_start: 0.9461 (OUTLIER) cc_final: 0.9227 (mp) REVERT: J 762 ASN cc_start: 0.8703 (OUTLIER) cc_final: 0.8332 (m-40) REVERT: J 783 LEU cc_start: 0.9449 (OUTLIER) cc_final: 0.9236 (mm) REVERT: J 792 ASN cc_start: 0.9072 (m-40) cc_final: 0.8646 (t0) REVERT: J 913 GLU cc_start: 0.9088 (mm-30) cc_final: 0.8884 (mm-30) REVERT: J 1095 MET cc_start: 0.7862 (tpt) cc_final: 0.7634 (tpt) REVERT: J 1144 LEU cc_start: 0.9329 (OUTLIER) cc_final: 0.9038 (mm) REVERT: J 1172 LYS cc_start: 0.9134 (OUTLIER) cc_final: 0.8906 (mmtt) REVERT: J 1373 ARG cc_start: 0.8317 (mpt180) cc_final: 0.7956 (tpp-160) REVERT: K 7 GLN cc_start: 0.8768 (tp40) cc_final: 0.8351 (tp40) REVERT: K 15 ASN cc_start: 0.8734 (t0) cc_final: 0.8394 (t0) REVERT: K 43 ASN cc_start: 0.9451 (t0) cc_final: 0.8854 (t0) REVERT: K 69 ARG cc_start: 0.9234 (mmm-85) cc_final: 0.8751 (mmm160) REVERT: K 72 GLN cc_start: 0.9147 (tm-30) cc_final: 0.8430 (tm-30) REVERT: K 73 GLN cc_start: 0.9026 (mm-40) cc_final: 0.8766 (mm-40) REVERT: G 80 GLU cc_start: 0.9231 (tt0) cc_final: 0.8657 (tm-30) REVERT: H 29 GLU cc_start: 0.8572 (tt0) cc_final: 0.8237 (tm-30) REVERT: H 117 HIS cc_start: 0.8573 (t-90) cc_final: 0.8212 (t-90) REVERT: H 142 MET cc_start: 0.8818 (ptp) cc_final: 0.8195 (pmm) REVERT: H 215 GLU cc_start: 0.9044 (OUTLIER) cc_final: 0.8313 (tm-30) outliers start: 135 outliers final: 92 residues processed: 325 average time/residue: 0.4523 time to fit residues: 237.6598 Evaluate side-chains 300 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 199 time to evaluate : 2.867 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 55 LEU Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 90 SER Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 115 LYS Chi-restraints excluded: chain P residue 119 THR Chi-restraints excluded: chain P residue 133 PRO Chi-restraints excluded: chain P residue 147 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain I residue 30 ILE Chi-restraints excluded: chain I residue 62 TYR Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 123 TYR Chi-restraints excluded: chain I residue 135 THR Chi-restraints excluded: chain I residue 164 THR Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 318 SER Chi-restraints excluded: chain I residue 357 ASN Chi-restraints excluded: chain I residue 391 SER Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 419 ILE Chi-restraints excluded: chain I residue 498 ILE Chi-restraints excluded: chain I residue 563 THR Chi-restraints excluded: chain I residue 593 LYS Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 764 CYS Chi-restraints excluded: chain I residue 802 VAL Chi-restraints excluded: chain I residue 838 CYS Chi-restraints excluded: chain I residue 844 LYS Chi-restraints excluded: chain I residue 978 VAL Chi-restraints excluded: chain I residue 1012 GLU Chi-restraints excluded: chain I residue 1066 MET Chi-restraints excluded: chain I residue 1164 PHE Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1227 VAL Chi-restraints excluded: chain I residue 1286 THR Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 17 PHE Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 146 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 252 LEU Chi-restraints excluded: chain J residue 264 ASP Chi-restraints excluded: chain J residue 265 LEU Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 417 ARG Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 441 LEU Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 501 VAL Chi-restraints excluded: chain J residue 513 MET Chi-restraints excluded: chain J residue 624 ILE Chi-restraints excluded: chain J residue 644 MET Chi-restraints excluded: chain J residue 661 VAL Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 721 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 755 ILE Chi-restraints excluded: chain J residue 762 ASN Chi-restraints excluded: chain J residue 783 LEU Chi-restraints excluded: chain J residue 821 MET Chi-restraints excluded: chain J residue 839 VAL Chi-restraints excluded: chain J residue 840 LEU Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 894 VAL Chi-restraints excluded: chain J residue 910 ASN Chi-restraints excluded: chain J residue 931 THR Chi-restraints excluded: chain J residue 963 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1023 HIS Chi-restraints excluded: chain J residue 1059 LEU Chi-restraints excluded: chain J residue 1101 LEU Chi-restraints excluded: chain J residue 1144 LEU Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1172 LYS Chi-restraints excluded: chain J residue 1175 LEU Chi-restraints excluded: chain J residue 1186 TYR Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1309 ILE Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 38 LEU Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 5 VAL Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 181 GLU Chi-restraints excluded: chain H residue 183 ILE Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 211 ILE Chi-restraints excluded: chain H residue 215 GLU Chi-restraints excluded: chain H residue 231 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 48 optimal weight: 3.9990 chunk 44 optimal weight: 8.9990 chunk 325 optimal weight: 7.9990 chunk 266 optimal weight: 8.9990 chunk 40 optimal weight: 3.9990 chunk 205 optimal weight: 0.9990 chunk 105 optimal weight: 7.9990 chunk 121 optimal weight: 2.9990 chunk 247 optimal weight: 10.0000 chunk 165 optimal weight: 5.9990 chunk 285 optimal weight: 2.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 357 ASN J1279 GLN G 147 GLN G 194 GLN ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.072105 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.2869 r_free = 0.2869 target = 0.048839 restraints weight = 119116.430| |-----------------------------------------------------------------------------| r_work (start): 0.2831 rms_B_bonded: 3.83 r_work: 0.2657 rms_B_bonded: 4.55 restraints_weight: 0.5000 r_work (final): 0.2657 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2662 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2662 r_free = 0.2662 target_work(ls_wunit_k1) = 0.042 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2662 r_free = 0.2662 target_work(ls_wunit_k1) = 0.042 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2662 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8714 moved from start: 0.3987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 28855 Z= 0.234 Angle : 0.615 12.232 39366 Z= 0.316 Chirality : 0.043 0.185 4498 Planarity : 0.004 0.082 4849 Dihedral : 16.506 179.266 4742 Min Nonbonded Distance : 1.966 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.10 % Favored : 96.84 % Rotamer: Outliers : 3.99 % Allowed : 25.76 % Favored : 70.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 0.58 (0.15), residues: 3359 helix: 1.79 (0.15), residues: 1181 sheet: -0.32 (0.23), residues: 484 loop : -0.37 (0.15), residues: 1694 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP J 115 HIS 0.005 0.001 HIS I 832 PHE 0.014 0.001 PHE I 812 TYR 0.023 0.001 TYR I 123 ARG 0.007 0.000 ARG G 158 Details of bonding type rmsd hydrogen bonds : bond 0.03966 ( 1243) hydrogen bonds : angle 4.49737 ( 3419) metal coordination : bond 0.01367 ( 8) metal coordination : angle 2.46381 ( 12) covalent geometry : bond 0.00531 (28847) covalent geometry : angle 0.61398 (39354) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 323 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 210 time to evaluate : 3.274 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 11 ARG cc_start: 0.7947 (ttt180) cc_final: 0.7321 (ttt-90) REVERT: P 32 MET cc_start: 0.9380 (mmm) cc_final: 0.9122 (mmm) REVERT: P 76 SER cc_start: 0.9243 (t) cc_final: 0.8488 (m) REVERT: P 95 GLN cc_start: 0.9358 (mm-40) cc_final: 0.8901 (mm-40) REVERT: P 111 TYR cc_start: 0.7623 (m-80) cc_final: 0.6923 (m-80) REVERT: P 127 GLN cc_start: 0.7228 (mm-40) cc_final: 0.6780 (mm-40) REVERT: I 142 GLU cc_start: 0.9114 (mt-10) cc_final: 0.8836 (mt-10) REVERT: I 189 ASP cc_start: 0.9072 (t0) cc_final: 0.8845 (t0) REVERT: I 369 MET cc_start: 0.9196 (tmt) cc_final: 0.8818 (tmm) REVERT: I 403 MET cc_start: 0.9238 (tmm) cc_final: 0.8978 (tmm) REVERT: I 461 GLU cc_start: 0.8999 (tm-30) cc_final: 0.8790 (tm-30) REVERT: I 485 ASP cc_start: 0.8952 (t0) cc_final: 0.8564 (m-30) REVERT: I 488 MET cc_start: 0.8918 (mmp) cc_final: 0.8668 (mmt) REVERT: I 541 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8673 (mp0) REVERT: I 562 GLU cc_start: 0.8804 (tt0) cc_final: 0.8582 (tm-30) REVERT: I 593 LYS cc_start: 0.9428 (OUTLIER) cc_final: 0.8725 (ttmm) REVERT: I 654 ASP cc_start: 0.8482 (t0) cc_final: 0.8093 (t70) REVERT: I 704 MET cc_start: 0.9091 (mmm) cc_final: 0.8799 (tpp) REVERT: I 813 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8354 (tp30) REVERT: I 849 GLU cc_start: 0.9320 (pm20) cc_final: 0.9044 (pm20) REVERT: I 1240 ASP cc_start: 0.8859 (p0) cc_final: 0.8632 (p0) REVERT: I 1297 ASP cc_start: 0.8347 (t0) cc_final: 0.7967 (t0) REVERT: J 133 ARG cc_start: 0.8938 (mmm-85) cc_final: 0.8577 (mmm-85) REVERT: J 248 ASP cc_start: 0.9435 (OUTLIER) cc_final: 0.9204 (t0) REVERT: J 322 ARG cc_start: 0.7929 (ptm160) cc_final: 0.7677 (ptm160) REVERT: J 417 ARG cc_start: 0.9148 (OUTLIER) cc_final: 0.8617 (mmm-85) REVERT: J 466 MET cc_start: 0.9122 (mtp) cc_final: 0.8895 (mtm) REVERT: J 541 LEU cc_start: 0.9647 (OUTLIER) cc_final: 0.9381 (mp) REVERT: J 697 MET cc_start: 0.9296 (ttp) cc_final: 0.8997 (ttt) REVERT: J 755 ILE cc_start: 0.9445 (OUTLIER) cc_final: 0.9225 (mp) REVERT: J 762 ASN cc_start: 0.8659 (OUTLIER) cc_final: 0.8273 (m-40) REVERT: J 783 LEU cc_start: 0.9440 (OUTLIER) cc_final: 0.9189 (mm) REVERT: J 792 ASN cc_start: 0.9037 (m-40) cc_final: 0.8613 (t0) REVERT: J 1144 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9019 (mm) REVERT: J 1172 LYS cc_start: 0.9096 (OUTLIER) cc_final: 0.8874 (mmtt) REVERT: J 1373 ARG cc_start: 0.8314 (mpt180) cc_final: 0.7928 (tpp-160) REVERT: K 7 GLN cc_start: 0.8760 (tp40) cc_final: 0.8362 (tp40) REVERT: K 15 ASN cc_start: 0.8734 (t0) cc_final: 0.8382 (t0) REVERT: K 43 ASN cc_start: 0.9424 (t0) cc_final: 0.8724 (t0) REVERT: K 69 ARG cc_start: 0.9236 (mmm-85) cc_final: 0.8868 (mmm160) REVERT: G 80 GLU cc_start: 0.9213 (tt0) cc_final: 0.8645 (tm-30) REVERT: H 20 SER cc_start: 0.8938 (OUTLIER) cc_final: 0.8540 (m) REVERT: H 29 GLU cc_start: 0.8505 (tt0) cc_final: 0.8147 (tm-30) REVERT: H 117 HIS cc_start: 0.8579 (t-90) cc_final: 0.8289 (t-90) REVERT: H 142 MET cc_start: 0.8832 (ptp) cc_final: 0.8204 (pmm) REVERT: H 194 GLN cc_start: 0.8790 (tp40) cc_final: 0.8581 (tp40) REVERT: H 215 GLU cc_start: 0.8987 (OUTLIER) cc_final: 0.8207 (tm-30) outliers start: 113 outliers final: 81 residues processed: 307 average time/residue: 0.5015 time to fit residues: 258.1194 Evaluate side-chains 296 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 204 time to evaluate : 4.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 90 SER Chi-restraints excluded: chain P residue 115 LYS Chi-restraints excluded: chain P residue 119 THR Chi-restraints excluded: chain P residue 133 PRO Chi-restraints excluded: chain P residue 147 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain I residue 30 ILE Chi-restraints excluded: chain I residue 135 THR Chi-restraints excluded: chain I residue 164 THR Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 318 SER Chi-restraints excluded: chain I residue 391 SER Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 498 ILE Chi-restraints excluded: chain I residue 510 GLN Chi-restraints excluded: chain I residue 563 THR Chi-restraints excluded: chain I residue 593 LYS Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 714 VAL Chi-restraints excluded: chain I residue 764 CYS Chi-restraints excluded: chain I residue 802 VAL Chi-restraints excluded: chain I residue 838 CYS Chi-restraints excluded: chain I residue 844 LYS Chi-restraints excluded: chain I residue 978 VAL Chi-restraints excluded: chain I residue 1012 GLU Chi-restraints excluded: chain I residue 1066 MET Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1227 VAL Chi-restraints excluded: chain I residue 1286 THR Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 17 PHE Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 146 VAL Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 252 LEU Chi-restraints excluded: chain J residue 264 ASP Chi-restraints excluded: chain J residue 265 LEU Chi-restraints excluded: chain J residue 417 ARG Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 441 LEU Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 501 VAL Chi-restraints excluded: chain J residue 513 MET Chi-restraints excluded: chain J residue 541 LEU Chi-restraints excluded: chain J residue 661 VAL Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 721 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 754 ILE Chi-restraints excluded: chain J residue 755 ILE Chi-restraints excluded: chain J residue 762 ASN Chi-restraints excluded: chain J residue 783 LEU Chi-restraints excluded: chain J residue 821 MET Chi-restraints excluded: chain J residue 839 VAL Chi-restraints excluded: chain J residue 840 LEU Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 894 VAL Chi-restraints excluded: chain J residue 910 ASN Chi-restraints excluded: chain J residue 931 THR Chi-restraints excluded: chain J residue 963 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1023 HIS Chi-restraints excluded: chain J residue 1059 LEU Chi-restraints excluded: chain J residue 1101 LEU Chi-restraints excluded: chain J residue 1144 LEU Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1172 LYS Chi-restraints excluded: chain J residue 1175 LEU Chi-restraints excluded: chain J residue 1186 TYR Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1309 ILE Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain G residue 147 GLN Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 181 GLU Chi-restraints excluded: chain H residue 183 ILE Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 215 GLU Chi-restraints excluded: chain H residue 231 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 115 optimal weight: 0.9990 chunk 128 optimal weight: 1.9990 chunk 208 optimal weight: 0.0370 chunk 5 optimal weight: 0.8980 chunk 326 optimal weight: 10.0000 chunk 77 optimal weight: 1.9990 chunk 192 optimal weight: 0.8980 chunk 104 optimal weight: 6.9990 chunk 329 optimal weight: 5.9990 chunk 298 optimal weight: 5.9990 chunk 0 optimal weight: 0.8980 overall best weight: 0.7460 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 357 ASN J1279 GLN ** G 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.074245 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.2928 r_free = 0.2928 target = 0.050890 restraints weight = 117213.105| |-----------------------------------------------------------------------------| r_work (start): 0.2885 rms_B_bonded: 3.88 r_work: 0.2721 rms_B_bonded: 4.56 restraints_weight: 0.5000 r_work (final): 0.2721 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2731 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2731 r_free = 0.2731 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2731 r_free = 0.2731 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2731 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8637 moved from start: 0.3929 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 28855 Z= 0.113 Angle : 0.573 12.687 39366 Z= 0.292 Chirality : 0.042 0.165 4498 Planarity : 0.004 0.078 4849 Dihedral : 16.427 179.865 4742 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.83 % Favored : 97.11 % Rotamer: Outliers : 2.47 % Allowed : 27.36 % Favored : 70.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 0.77 (0.15), residues: 3359 helix: 1.98 (0.15), residues: 1183 sheet: -0.16 (0.23), residues: 492 loop : -0.30 (0.15), residues: 1684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP J 115 HIS 0.003 0.000 HIS I 832 PHE 0.028 0.001 PHE P 126 TYR 0.024 0.001 TYR I 123 ARG 0.008 0.000 ARG I 478 Details of bonding type rmsd hydrogen bonds : bond 0.03305 ( 1243) hydrogen bonds : angle 4.23588 ( 3419) metal coordination : bond 0.00490 ( 8) metal coordination : angle 1.96879 ( 12) covalent geometry : bond 0.00260 (28847) covalent geometry : angle 0.57219 (39354) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 285 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 216 time to evaluate : 6.538 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 11 ARG cc_start: 0.7868 (ttt180) cc_final: 0.7305 (ttt180) REVERT: P 32 MET cc_start: 0.9370 (mmm) cc_final: 0.9115 (mmm) REVERT: P 76 SER cc_start: 0.9159 (t) cc_final: 0.8376 (m) REVERT: P 95 GLN cc_start: 0.9358 (mm-40) cc_final: 0.8844 (mm-40) REVERT: P 111 TYR cc_start: 0.7660 (m-80) cc_final: 0.6953 (m-80) REVERT: P 140 MET cc_start: 0.9437 (mmm) cc_final: 0.9110 (mmm) REVERT: I 142 GLU cc_start: 0.9089 (mt-10) cc_final: 0.8794 (mt-10) REVERT: I 189 ASP cc_start: 0.9070 (t0) cc_final: 0.8820 (t0) REVERT: I 369 MET cc_start: 0.9178 (tmt) cc_final: 0.8797 (tmm) REVERT: I 403 MET cc_start: 0.9227 (tmm) cc_final: 0.8959 (tmm) REVERT: I 461 GLU cc_start: 0.8950 (tm-30) cc_final: 0.8739 (tm-30) REVERT: I 485 ASP cc_start: 0.8894 (t0) cc_final: 0.8541 (m-30) REVERT: I 488 MET cc_start: 0.8871 (mmp) cc_final: 0.8621 (mmt) REVERT: I 541 GLU cc_start: 0.8917 (mm-30) cc_final: 0.8610 (mp0) REVERT: I 562 GLU cc_start: 0.8810 (tt0) cc_final: 0.8499 (tm-30) REVERT: I 654 ASP cc_start: 0.8405 (t0) cc_final: 0.8047 (t0) REVERT: I 704 MET cc_start: 0.9021 (mmm) cc_final: 0.8711 (tpp) REVERT: I 849 GLU cc_start: 0.9311 (pm20) cc_final: 0.9054 (pm20) REVERT: I 1240 ASP cc_start: 0.8825 (p0) cc_final: 0.8605 (p0) REVERT: I 1297 ASP cc_start: 0.8179 (t0) cc_final: 0.7826 (t0) REVERT: J 133 ARG cc_start: 0.8897 (mmm-85) cc_final: 0.8540 (mmm-85) REVERT: J 322 ARG cc_start: 0.7926 (ptm160) cc_final: 0.7650 (ptm160) REVERT: J 541 LEU cc_start: 0.9634 (OUTLIER) cc_final: 0.9373 (mp) REVERT: J 762 ASN cc_start: 0.8465 (OUTLIER) cc_final: 0.8136 (m-40) REVERT: J 792 ASN cc_start: 0.9033 (m-40) cc_final: 0.8681 (t0) REVERT: J 821 MET cc_start: 0.8817 (OUTLIER) cc_final: 0.8601 (mmm) REVERT: J 844 THR cc_start: 0.8732 (OUTLIER) cc_final: 0.8423 (p) REVERT: J 922 SER cc_start: 0.9457 (m) cc_final: 0.9151 (p) REVERT: J 1144 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.8972 (mm) REVERT: J 1236 GLU cc_start: 0.7953 (tp30) cc_final: 0.7588 (tp30) REVERT: J 1373 ARG cc_start: 0.8306 (mpt180) cc_final: 0.7935 (tpp-160) REVERT: K 7 GLN cc_start: 0.8677 (tp40) cc_final: 0.8337 (tp40) REVERT: K 15 ASN cc_start: 0.8585 (t0) cc_final: 0.8244 (t0) REVERT: K 43 ASN cc_start: 0.9336 (t0) cc_final: 0.8772 (t0) REVERT: K 69 ARG cc_start: 0.9297 (mmm-85) cc_final: 0.8762 (mmm160) REVERT: K 72 GLN cc_start: 0.9256 (tm-30) cc_final: 0.8726 (tm-30) REVERT: K 73 GLN cc_start: 0.9117 (mm-40) cc_final: 0.8909 (pp30) REVERT: G 80 GLU cc_start: 0.9175 (tt0) cc_final: 0.8634 (tm-30) REVERT: G 181 GLU cc_start: 0.8457 (OUTLIER) cc_final: 0.7994 (pm20) REVERT: H 20 SER cc_start: 0.8904 (OUTLIER) cc_final: 0.8540 (m) REVERT: H 29 GLU cc_start: 0.8361 (tt0) cc_final: 0.7880 (tm-30) REVERT: H 117 HIS cc_start: 0.8625 (t-90) cc_final: 0.8297 (t-90) REVERT: H 142 MET cc_start: 0.8830 (ptp) cc_final: 0.8527 (pmm) outliers start: 69 outliers final: 49 residues processed: 277 average time/residue: 0.5273 time to fit residues: 244.9340 Evaluate side-chains 265 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 209 time to evaluate : 4.681 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 115 LYS Chi-restraints excluded: chain P residue 133 PRO Chi-restraints excluded: chain P residue 147 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain I residue 30 ILE Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 135 THR Chi-restraints excluded: chain I residue 164 THR Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 318 SER Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 563 THR Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 736 VAL Chi-restraints excluded: chain I residue 978 VAL Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1227 VAL Chi-restraints excluded: chain I residue 1286 THR Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 17 PHE Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 264 ASP Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 501 VAL Chi-restraints excluded: chain J residue 541 LEU Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 721 SER Chi-restraints excluded: chain J residue 762 ASN Chi-restraints excluded: chain J residue 821 MET Chi-restraints excluded: chain J residue 844 THR Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 894 VAL Chi-restraints excluded: chain J residue 963 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1023 HIS Chi-restraints excluded: chain J residue 1059 LEU Chi-restraints excluded: chain J residue 1144 LEU Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1186 TYR Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain G residue 181 GLU Chi-restraints excluded: chain H residue 5 VAL Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 231 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 342 optimal weight: 1.9990 chunk 59 optimal weight: 2.9990 chunk 136 optimal weight: 1.9990 chunk 171 optimal weight: 4.9990 chunk 270 optimal weight: 0.8980 chunk 11 optimal weight: 1.9990 chunk 50 optimal weight: 2.9990 chunk 108 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 327 optimal weight: 0.9990 chunk 165 optimal weight: 4.9990 overall best weight: 1.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 357 ASN ** G 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.073490 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2903 r_free = 0.2903 target = 0.049982 restraints weight = 135255.474| |-----------------------------------------------------------------------------| r_work (start): 0.2861 rms_B_bonded: 4.14 r_work: 0.2684 rms_B_bonded: 4.81 restraints_weight: 0.5000 r_work (final): 0.2684 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2694 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2694 r_free = 0.2694 target_work(ls_wunit_k1) = 0.043 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2694 r_free = 0.2694 target_work(ls_wunit_k1) = 0.043 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2694 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8684 moved from start: 0.4014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 28855 Z= 0.150 Angle : 0.577 12.519 39366 Z= 0.294 Chirality : 0.041 0.158 4498 Planarity : 0.004 0.082 4849 Dihedral : 16.313 179.206 4733 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.92 % Favored : 97.02 % Rotamer: Outliers : 2.40 % Allowed : 27.19 % Favored : 70.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 0.82 (0.15), residues: 3359 helix: 2.02 (0.15), residues: 1186 sheet: -0.12 (0.23), residues: 496 loop : -0.28 (0.15), residues: 1677 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP J 115 HIS 0.004 0.001 HIS I 832 PHE 0.024 0.001 PHE P 126 TYR 0.038 0.001 TYR P 54 ARG 0.007 0.000 ARG I 478 Details of bonding type rmsd hydrogen bonds : bond 0.03415 ( 1243) hydrogen bonds : angle 4.24803 ( 3419) metal coordination : bond 0.00806 ( 8) metal coordination : angle 1.80495 ( 12) covalent geometry : bond 0.00345 (28847) covalent geometry : angle 0.57600 (39354) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 281 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 214 time to evaluate : 3.208 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 11 ARG cc_start: 0.7918 (ttt180) cc_final: 0.7324 (ttt-90) REVERT: P 32 MET cc_start: 0.9378 (mmm) cc_final: 0.9026 (mmm) REVERT: P 76 SER cc_start: 0.9200 (t) cc_final: 0.8416 (m) REVERT: P 95 GLN cc_start: 0.9370 (mm-40) cc_final: 0.8855 (mm-40) REVERT: P 111 TYR cc_start: 0.7661 (m-80) cc_final: 0.6972 (m-80) REVERT: P 140 MET cc_start: 0.9449 (mmm) cc_final: 0.8963 (mmm) REVERT: I 85 CYS cc_start: 0.9328 (m) cc_final: 0.9063 (m) REVERT: I 142 GLU cc_start: 0.9114 (mt-10) cc_final: 0.8813 (mt-10) REVERT: I 189 ASP cc_start: 0.9090 (t0) cc_final: 0.8822 (t0) REVERT: I 369 MET cc_start: 0.9206 (tmt) cc_final: 0.8886 (tmm) REVERT: I 403 MET cc_start: 0.9251 (tmm) cc_final: 0.8980 (tmm) REVERT: I 461 GLU cc_start: 0.8983 (tm-30) cc_final: 0.8780 (tm-30) REVERT: I 485 ASP cc_start: 0.8982 (t0) cc_final: 0.8629 (m-30) REVERT: I 541 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8671 (mp0) REVERT: I 562 GLU cc_start: 0.8821 (tt0) cc_final: 0.8590 (tm-30) REVERT: I 654 ASP cc_start: 0.8471 (t0) cc_final: 0.8132 (t0) REVERT: I 704 MET cc_start: 0.9054 (mmm) cc_final: 0.8754 (tpp) REVERT: I 849 GLU cc_start: 0.9331 (pm20) cc_final: 0.9061 (pm20) REVERT: I 1240 ASP cc_start: 0.8888 (p0) cc_final: 0.8673 (p0) REVERT: I 1297 ASP cc_start: 0.8226 (t0) cc_final: 0.7903 (t0) REVERT: J 133 ARG cc_start: 0.8948 (mmm-85) cc_final: 0.8570 (mmm-85) REVERT: J 180 MET cc_start: 0.7949 (ptt) cc_final: 0.7436 (ptt) REVERT: J 298 MET cc_start: 0.8885 (ttm) cc_final: 0.8486 (ttm) REVERT: J 322 ARG cc_start: 0.7897 (ptm160) cc_final: 0.7608 (ptm160) REVERT: J 417 ARG cc_start: 0.8944 (OUTLIER) cc_final: 0.8661 (mtp85) REVERT: J 541 LEU cc_start: 0.9641 (OUTLIER) cc_final: 0.9390 (mp) REVERT: J 762 ASN cc_start: 0.8526 (OUTLIER) cc_final: 0.8140 (m-40) REVERT: J 792 ASN cc_start: 0.9033 (m-40) cc_final: 0.8702 (t0) REVERT: J 821 MET cc_start: 0.8835 (OUTLIER) cc_final: 0.8592 (mmm) REVERT: J 922 SER cc_start: 0.9477 (m) cc_final: 0.9189 (p) REVERT: J 1144 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.8989 (mm) REVERT: J 1236 GLU cc_start: 0.8054 (tp30) cc_final: 0.7703 (tp30) REVERT: J 1254 GLU cc_start: 0.8892 (mt-10) cc_final: 0.8320 (mp0) REVERT: J 1373 ARG cc_start: 0.8358 (mpt180) cc_final: 0.7994 (tpp-160) REVERT: K 7 GLN cc_start: 0.8704 (tp40) cc_final: 0.8365 (tp40) REVERT: K 15 ASN cc_start: 0.8591 (t0) cc_final: 0.8277 (t0) REVERT: K 43 ASN cc_start: 0.9391 (t0) cc_final: 0.8760 (t0) REVERT: K 69 ARG cc_start: 0.9315 (mmm-85) cc_final: 0.8791 (mmm160) REVERT: K 72 GLN cc_start: 0.9296 (tm-30) cc_final: 0.8769 (tm-30) REVERT: K 73 GLN cc_start: 0.9100 (mm-40) cc_final: 0.8860 (pp30) REVERT: G 58 GLU cc_start: 0.8422 (pp20) cc_final: 0.8040 (pp20) REVERT: G 80 GLU cc_start: 0.9205 (tt0) cc_final: 0.8688 (tm-30) REVERT: G 181 GLU cc_start: 0.8475 (OUTLIER) cc_final: 0.8023 (pm20) REVERT: H 20 SER cc_start: 0.8968 (OUTLIER) cc_final: 0.8539 (m) REVERT: H 29 GLU cc_start: 0.8413 (tt0) cc_final: 0.8026 (tm-30) REVERT: H 117 HIS cc_start: 0.8652 (t-90) cc_final: 0.8317 (t-90) REVERT: H 142 MET cc_start: 0.8843 (ptp) cc_final: 0.8541 (pmm) REVERT: H 215 GLU cc_start: 0.9019 (OUTLIER) cc_final: 0.8254 (tm-30) outliers start: 67 outliers final: 54 residues processed: 271 average time/residue: 0.4007 time to fit residues: 177.5430 Evaluate side-chains 269 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 207 time to evaluate : 3.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 115 LYS Chi-restraints excluded: chain P residue 133 PRO Chi-restraints excluded: chain P residue 147 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain I residue 135 THR Chi-restraints excluded: chain I residue 164 THR Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 318 SER Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 419 ILE Chi-restraints excluded: chain I residue 510 GLN Chi-restraints excluded: chain I residue 563 THR Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 736 VAL Chi-restraints excluded: chain I residue 978 VAL Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1227 VAL Chi-restraints excluded: chain I residue 1286 THR Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 264 ASP Chi-restraints excluded: chain J residue 417 ARG Chi-restraints excluded: chain J residue 441 LEU Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 501 VAL Chi-restraints excluded: chain J residue 541 LEU Chi-restraints excluded: chain J residue 604 MET Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 721 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 762 ASN Chi-restraints excluded: chain J residue 821 MET Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 894 VAL Chi-restraints excluded: chain J residue 910 ASN Chi-restraints excluded: chain J residue 963 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1023 HIS Chi-restraints excluded: chain J residue 1059 LEU Chi-restraints excluded: chain J residue 1101 LEU Chi-restraints excluded: chain J residue 1144 LEU Chi-restraints excluded: chain J residue 1186 TYR Chi-restraints excluded: chain J residue 1243 LEU Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain G residue 181 GLU Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 215 GLU Chi-restraints excluded: chain H residue 231 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 4 optimal weight: 0.8980 chunk 107 optimal weight: 0.4980 chunk 331 optimal weight: 10.0000 chunk 76 optimal weight: 0.4980 chunk 40 optimal weight: 0.8980 chunk 330 optimal weight: 5.9990 chunk 313 optimal weight: 0.4980 chunk 212 optimal weight: 9.9990 chunk 91 optimal weight: 3.9990 chunk 56 optimal weight: 3.9990 chunk 79 optimal weight: 6.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.074773 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.2943 r_free = 0.2943 target = 0.051376 restraints weight = 128648.798| |-----------------------------------------------------------------------------| r_work (start): 0.2902 rms_B_bonded: 4.10 r_work: 0.2733 rms_B_bonded: 4.76 restraints_weight: 0.5000 r_work (final): 0.2733 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2736 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2736 r_free = 0.2736 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2736 r_free = 0.2736 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2736 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8632 moved from start: 0.4006 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 28855 Z= 0.109 Angle : 0.559 12.664 39366 Z= 0.284 Chirality : 0.041 0.155 4498 Planarity : 0.004 0.081 4849 Dihedral : 16.220 179.448 4733 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.68 % Favored : 97.26 % Rotamer: Outliers : 2.12 % Allowed : 27.57 % Favored : 70.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 0.86 (0.15), residues: 3359 helix: 2.05 (0.15), residues: 1186 sheet: -0.10 (0.24), residues: 485 loop : -0.25 (0.15), residues: 1688 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP J 115 HIS 0.003 0.000 HIS I 832 PHE 0.022 0.001 PHE P 126 TYR 0.025 0.001 TYR P 54 ARG 0.007 0.000 ARG I 101 Details of bonding type rmsd hydrogen bonds : bond 0.03087 ( 1243) hydrogen bonds : angle 4.14196 ( 3419) metal coordination : bond 0.00414 ( 8) metal coordination : angle 1.58082 ( 12) covalent geometry : bond 0.00250 (28847) covalent geometry : angle 0.55885 (39354) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6718 Ramachandran restraints generated. 3359 Oldfield, 0 Emsley, 3359 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 273 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 214 time to evaluate : 3.853 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 11 ARG cc_start: 0.7882 (ttt180) cc_final: 0.7178 (ttt-90) REVERT: P 32 MET cc_start: 0.9357 (mmm) cc_final: 0.9104 (mmm) REVERT: P 76 SER cc_start: 0.9133 (t) cc_final: 0.8361 (m) REVERT: P 95 GLN cc_start: 0.9361 (mm-40) cc_final: 0.8837 (mm-40) REVERT: P 111 TYR cc_start: 0.7641 (m-80) cc_final: 0.6955 (m-80) REVERT: P 140 MET cc_start: 0.9476 (mmm) cc_final: 0.8969 (mmm) REVERT: I 85 CYS cc_start: 0.9284 (m) cc_final: 0.8747 (m) REVERT: I 142 GLU cc_start: 0.9074 (mt-10) cc_final: 0.8779 (mt-10) REVERT: I 189 ASP cc_start: 0.9050 (t0) cc_final: 0.8765 (t0) REVERT: I 369 MET cc_start: 0.9220 (tmt) cc_final: 0.8772 (tmm) REVERT: I 403 MET cc_start: 0.9231 (tmm) cc_final: 0.8964 (tmm) REVERT: I 461 GLU cc_start: 0.8951 (tm-30) cc_final: 0.8740 (tm-30) REVERT: I 485 ASP cc_start: 0.8982 (t0) cc_final: 0.8659 (m-30) REVERT: I 488 MET cc_start: 0.8808 (mmp) cc_final: 0.8515 (mmm) REVERT: I 541 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8615 (mp0) REVERT: I 562 GLU cc_start: 0.8828 (tt0) cc_final: 0.8486 (tm-30) REVERT: I 654 ASP cc_start: 0.8432 (t0) cc_final: 0.8096 (t0) REVERT: I 704 MET cc_start: 0.8996 (mmm) cc_final: 0.8680 (tpp) REVERT: I 849 GLU cc_start: 0.9325 (pm20) cc_final: 0.9079 (pm20) REVERT: I 1240 ASP cc_start: 0.8830 (p0) cc_final: 0.8628 (p0) REVERT: I 1297 ASP cc_start: 0.8096 (t0) cc_final: 0.7770 (t0) REVERT: J 133 ARG cc_start: 0.8959 (mmm-85) cc_final: 0.8600 (mmm-85) REVERT: J 180 MET cc_start: 0.7792 (ptt) cc_final: 0.7232 (ptt) REVERT: J 298 MET cc_start: 0.8862 (ttm) cc_final: 0.8471 (ttm) REVERT: J 322 ARG cc_start: 0.7857 (ptm160) cc_final: 0.7579 (ptm160) REVERT: J 417 ARG cc_start: 0.8886 (OUTLIER) cc_final: 0.8593 (mtp85) REVERT: J 466 MET cc_start: 0.8992 (mtp) cc_final: 0.8788 (mtm) REVERT: J 541 LEU cc_start: 0.9633 (OUTLIER) cc_final: 0.9391 (mp) REVERT: J 762 ASN cc_start: 0.8387 (OUTLIER) cc_final: 0.8048 (m-40) REVERT: J 792 ASN cc_start: 0.9000 (m-40) cc_final: 0.8685 (t0) REVERT: J 922 SER cc_start: 0.9466 (m) cc_final: 0.9166 (p) REVERT: J 1144 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.8983 (mm) REVERT: J 1236 GLU cc_start: 0.8042 (tp30) cc_final: 0.7679 (tp30) REVERT: J 1254 GLU cc_start: 0.8880 (mt-10) cc_final: 0.8263 (mp0) REVERT: J 1327 GLU cc_start: 0.9237 (mt-10) cc_final: 0.9032 (mm-30) REVERT: J 1373 ARG cc_start: 0.8396 (mpt180) cc_final: 0.8038 (tpp-160) REVERT: K 7 GLN cc_start: 0.8646 (tp40) cc_final: 0.8318 (tp40) REVERT: K 15 ASN cc_start: 0.8504 (t0) cc_final: 0.8200 (t0) REVERT: K 43 ASN cc_start: 0.9370 (t0) cc_final: 0.8728 (t0) REVERT: K 69 ARG cc_start: 0.9306 (mmm-85) cc_final: 0.8829 (mmm160) REVERT: K 72 GLN cc_start: 0.9298 (tm-30) cc_final: 0.8770 (tm-30) REVERT: K 73 GLN cc_start: 0.9134 (mm-40) cc_final: 0.8918 (pp30) REVERT: G 58 GLU cc_start: 0.8573 (pp20) cc_final: 0.8089 (pp20) REVERT: G 80 GLU cc_start: 0.9174 (tt0) cc_final: 0.8694 (tm-30) REVERT: G 181 GLU cc_start: 0.8481 (OUTLIER) cc_final: 0.8003 (pm20) REVERT: H 20 SER cc_start: 0.8915 (OUTLIER) cc_final: 0.8514 (m) REVERT: H 29 GLU cc_start: 0.8287 (tt0) cc_final: 0.7857 (tm-30) REVERT: H 117 HIS cc_start: 0.8659 (t-90) cc_final: 0.8311 (t-90) REVERT: H 142 MET cc_start: 0.8881 (ptp) cc_final: 0.8290 (pmm) REVERT: H 200 LYS cc_start: 0.9140 (ptmt) cc_final: 0.8690 (ttpp) REVERT: H 215 GLU cc_start: 0.8960 (OUTLIER) cc_final: 0.8204 (tm-30) outliers start: 59 outliers final: 48 residues processed: 264 average time/residue: 0.4314 time to fit residues: 189.0153 Evaluate side-chains 265 residues out of total 2874 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 210 time to evaluate : 3.346 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 115 LYS Chi-restraints excluded: chain P residue 133 PRO Chi-restraints excluded: chain P residue 147 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain I residue 135 THR Chi-restraints excluded: chain I residue 164 THR Chi-restraints excluded: chain I residue 170 VAL Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 318 SER Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 563 THR Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 736 VAL Chi-restraints excluded: chain I residue 978 VAL Chi-restraints excluded: chain I residue 1225 VAL Chi-restraints excluded: chain I residue 1227 VAL Chi-restraints excluded: chain I residue 1286 THR Chi-restraints excluded: chain I residue 1339 LEU Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 264 ASP Chi-restraints excluded: chain J residue 417 ARG Chi-restraints excluded: chain J residue 441 LEU Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 501 VAL Chi-restraints excluded: chain J residue 541 LEU Chi-restraints excluded: chain J residue 564 VAL Chi-restraints excluded: chain J residue 604 MET Chi-restraints excluded: chain J residue 707 ILE Chi-restraints excluded: chain J residue 721 SER Chi-restraints excluded: chain J residue 762 ASN Chi-restraints excluded: chain J residue 857 LEU Chi-restraints excluded: chain J residue 894 VAL Chi-restraints excluded: chain J residue 910 ASN Chi-restraints excluded: chain J residue 963 VAL Chi-restraints excluded: chain J residue 997 VAL Chi-restraints excluded: chain J residue 1059 LEU Chi-restraints excluded: chain J residue 1101 LEU Chi-restraints excluded: chain J residue 1144 LEU Chi-restraints excluded: chain J residue 1186 TYR Chi-restraints excluded: chain J residue 1243 LEU Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain G residue 121 VAL Chi-restraints excluded: chain G residue 181 GLU Chi-restraints excluded: chain H residue 20 SER Chi-restraints excluded: chain H residue 215 GLU Chi-restraints excluded: chain H residue 231 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 343 random chunks: chunk 219 optimal weight: 9.9990 chunk 288 optimal weight: 0.6980 chunk 136 optimal weight: 1.9990 chunk 252 optimal weight: 7.9990 chunk 221 optimal weight: 0.2980 chunk 83 optimal weight: 3.9990 chunk 296 optimal weight: 6.9990 chunk 305 optimal weight: 4.9990 chunk 235 optimal weight: 4.9990 chunk 56 optimal weight: 4.9990 chunk 190 optimal weight: 6.9990 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 314 ASN ** G 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3472 r_free = 0.3472 target = 0.072978 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.2893 r_free = 0.2893 target = 0.049643 restraints weight = 124832.646| |-----------------------------------------------------------------------------| r_work (start): 0.2857 rms_B_bonded: 3.97 r_work: 0.2682 rms_B_bonded: 4.68 restraints_weight: 0.5000 r_work (final): 0.2682 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2685 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2685 r_free = 0.2685 target_work(ls_wunit_k1) = 0.043 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2685 r_free = 0.2685 target_work(ls_wunit_k1) = 0.043 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2685 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8694 moved from start: 0.4144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 28855 Z= 0.193 Angle : 0.597 12.944 39366 Z= 0.303 Chirality : 0.042 0.157 4498 Planarity : 0.004 0.081 4849 Dihedral : 16.229 179.224 4732 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 9.81 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.04 % Favored : 96.90 % Rotamer: Outliers : 2.19 % Allowed : 27.43 % Favored : 70.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % 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: 0.84 (0.15), residues: 3359 helix: 2.03 (0.15), residues: 1189 sheet: -0.13 (0.24), residues: 476 loop : -0.25 (0.15), residues: 1694 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP J 115 HIS 0.004 0.001 HIS I 832 PHE 0.014 0.001 PHE I 812 TYR 0.026 0.001 TYR P 54 ARG 0.006 0.000 ARG I 101 Details of bonding type rmsd hydrogen bonds : bond 0.03551 ( 1243) hydrogen bonds : angle 4.24529 ( 3419) metal coordination : bond 0.01055 ( 8) metal coordination : angle 1.82190 ( 12) covalent geometry : bond 0.00439 (28847) covalent geometry : angle 0.59613 (39354) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 17236.60 seconds wall clock time: 307 minutes 35.10 seconds (18455.10 seconds total)