Starting phenix.real_space_refine on Sat May 24 20:39:33 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8szw_40922/05_2025/8szw_40922.cif Found real_map, /net/cci-nas-00/data/ceres_data/8szw_40922/05_2025/8szw_40922.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.63 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8szw_40922/05_2025/8szw_40922.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8szw_40922/05_2025/8szw_40922.map" model { file = "/net/cci-nas-00/data/ceres_data/8szw_40922/05_2025/8szw_40922.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8szw_40922/05_2025/8szw_40922.cif" } resolution = 3.63 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= 0.003 sd= 0.063 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 51 5.49 5 Mg 1 5.21 5 S 105 5.16 5 C 16105 2.51 5 N 4579 2.21 5 O 5087 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 15 residue(s): 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 25930 Number of models: 1 Model: "" Number of chains: 8 Chain: "G" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1801 Classifications: {'peptide': 232} Link IDs: {'PTRANS': 9, 'TRANS': 222} Chain: "H" Number of atoms: 1714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1714 Classifications: {'peptide': 223} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 8, 'TRANS': 212} Chain breaks: 1 Chain: "I" Number of atoms: 10424 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1322, 10424 Classifications: {'peptide': 1322} Link IDs: {'PCIS': 1, 'PTRANS': 54, 'TRANS': 1266} Chain breaks: 1 Chain: "J" Number of atoms: 10386 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1336, 10386 Classifications: {'peptide': 1336} Link IDs: {'PTRANS': 55, 'TRANS': 1280} Chain breaks: 2 Chain: "K" Number of atoms: 555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 555 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Chain: "A" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 567 Classifications: {'DNA': 27} Link IDs: {'rna3p': 26} Chain: "B" Number of atoms: 480 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 480 Classifications: {'DNA': 24} Link IDs: {'rna3p': 23} Chain breaks: 1 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 14388 SG CYS J 70 95.723 108.214 98.833 1.00 99.82 S ATOM 14402 SG CYS J 72 97.651 109.596 99.617 1.00101.62 S ATOM 14510 SG CYS J 85 96.276 109.950 97.197 1.00 93.93 S ATOM 14534 SG CYS J 88 99.575 107.024 96.108 1.00100.58 S ATOM 20222 SG CYS J 814 55.175 72.379 59.658 1.00 58.61 S ATOM 20787 SG CYS J 888 58.455 71.809 62.194 1.00 49.96 S ATOM 20838 SG CYS J 895 56.245 71.860 62.314 1.00 48.36 S ATOM 20859 SG CYS J 898 56.474 70.111 61.649 1.00 42.69 S Time building chain proxies: 13.22, per 1000 atoms: 0.51 Number of scatterers: 25930 At special positions: 0 Unit cell: (164.628, 123.74, 166.78, 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 105 16.00 P 51 15.00 Mg 1 11.99 O 5087 8.00 N 4579 7.00 C 16105 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: 6.11 Conformation dependent library (CDL) restraints added in 3.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN J1502 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 70 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 85 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 72 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 88 " pdb=" ZN J1503 " pdb="ZN ZN J1503 " - pdb=" SG CYS J 888 " pdb="ZN ZN J1503 " - pdb=" SG CYS J 814 " pdb="ZN ZN J1503 " - pdb=" SG CYS J 898 " pdb="ZN ZN J1503 " - pdb=" SG CYS J 895 " Number of angles added : 12 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5872 Finding SS restraints... Secondary structure from input PDB file: 111 helices and 51 sheets defined 38.7% alpha, 14.3% beta 20 base pairs and 39 stacking pairs defined. Time for finding SS restraints: 9.08 Creating SS restraints... Processing helix chain 'G' and resid 34 through 50 removed outlier: 3.790A pdb=" N THR G 38 " --> pdb=" O GLY G 34 " (cutoff:3.500A) Processing helix chain 'G' and resid 77 through 87 removed outlier: 3.721A 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 228 Processing helix chain 'G' and resid 228 through 233 removed outlier: 3.815A pdb=" N ASP G 233 " --> pdb=" O GLU G 229 " (cutoff:3.500A) Processing helix chain 'H' and resid 34 through 50 removed outlier: 4.038A pdb=" N THR H 38 " --> pdb=" O GLY H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 88 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 212 through 228 Processing helix chain 'I' and resid 4 through 10 removed outlier: 3.944A pdb=" N ARG I 10 " --> pdb=" O THR I 6 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 39 Processing helix chain 'I' and resid 48 through 57 removed outlier: 3.570A pdb=" N ALA I 52 " --> pdb=" O GLY I 48 " (cutoff:3.500A) Processing helix chain 'I' and resid 81 through 89 Processing helix chain 'I' and resid 198 through 201 Processing helix chain 'I' and resid 206 through 213 removed outlier: 3.918A pdb=" N LEU I 210 " --> pdb=" O ALA I 206 " (cutoff:3.500A) Processing helix chain 'I' and resid 216 through 225 Processing helix chain 'I' and resid 242 through 247 Processing helix chain 'I' and resid 270 through 281 Processing helix chain 'I' and resid 288 through 293 Processing helix chain 'I' and resid 318 through 328 removed outlier: 3.887A pdb=" N GLN I 327 " --> pdb=" O ALA I 323 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N SER I 328 " --> pdb=" O LYS I 324 " (cutoff:3.500A) 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: 4.041A pdb=" N GLU I 382 " --> pdb=" O ARG I 378 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE I 389 " --> pdb=" O PHE I 385 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N PHE I 390 " --> pdb=" O GLU I 386 " (cutoff:3.500A) Processing helix chain 'I' and resid 399 through 409 Processing helix chain 'I' and resid 421 through 438 Processing helix chain 'I' and resid 447 through 451 removed outlier: 3.923A pdb=" N ARG I 451 " --> pdb=" O LEU I 448 " (cutoff:3.500A) Processing helix chain 'I' and resid 455 through 482 removed outlier: 3.611A pdb=" N SER I 480 " --> pdb=" O LYS I 476 " (cutoff:3.500A) Processing helix chain 'I' and resid 495 through 508 Processing helix chain 'I' and resid 519 through 528 removed outlier: 3.710A pdb=" N GLU I 523 " --> pdb=" O ASN I 519 " (cutoff:3.500A) Processing helix chain 'I' and resid 539 through 543 Processing helix chain 'I' and resid 551 through 555 removed outlier: 4.010A pdb=" N TYR I 555 " --> pdb=" O PRO I 552 " (cutoff:3.500A) Processing helix chain 'I' and resid 609 through 614 removed outlier: 4.272A pdb=" N ASN I 613 " --> pdb=" O ILE I 609 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N TYR I 614 " --> pdb=" O GLU I 610 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 609 through 614' Processing helix chain 'I' and resid 656 through 661 removed outlier: 4.216A pdb=" N VAL I 660 " --> pdb=" O THR I 657 " (cutoff:3.500A) Processing helix chain 'I' and resid 670 through 674 Processing helix chain 'I' and resid 675 through 686 Processing helix chain 'I' and resid 705 through 712 Processing helix chain 'I' and resid 713 through 716 Processing helix chain 'I' and resid 738 through 741 removed outlier: 3.516A pdb=" N MET I 741 " --> pdb=" O GLU I 738 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 738 through 741' Processing helix chain 'I' and resid 820 through 825 Processing helix chain 'I' and resid 859 through 864 removed outlier: 4.191A pdb=" N LYS I 864 " --> pdb=" O ALA I 860 " (cutoff:3.500A) Processing helix chain 'I' and resid 942 through 981 removed outlier: 4.197A pdb=" N ILE I 966 " --> pdb=" O GLU I 962 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LEU I 967 " --> pdb=" O GLU I 963 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ALA I 981 " --> pdb=" O ALA I 977 " (cutoff:3.500A) Processing helix chain 'I' and resid 993 through 999 removed outlier: 4.230A pdb=" N LEU I 998 " --> pdb=" O ASP I 995 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU I 999 " --> pdb=" O ARG I 996 " (cutoff:3.500A) Processing helix chain 'I' and resid 1005 through 1009 removed outlier: 3.826A pdb=" N ASN I1009 " --> pdb=" O GLU I1006 " (cutoff:3.500A) Processing helix chain 'I' and resid 1010 through 1038 Processing helix chain 'I' and resid 1101 through 1107 removed outlier: 4.292A pdb=" N SER I1105 " --> pdb=" O LEU I1101 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ARG I1106 " --> pdb=" O GLY I1102 " (cutoff:3.500A) Processing helix chain 'I' and resid 1109 through 1134 removed outlier: 3.731A pdb=" N LEU I1113 " --> pdb=" O ILE I1109 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLN I1134 " --> pdb=" O ALA I1130 " (cutoff:3.500A) Processing helix chain 'I' and resid 1138 through 1150 Processing helix chain 'I' and resid 1165 through 1177 Processing helix chain 'I' and resid 1191 through 1202 removed outlier: 3.858A pdb=" N LYS I1196 " --> pdb=" O GLU I1192 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLY I1202 " --> pdb=" O LEU I1198 " (cutoff:3.500A) Processing helix chain 'I' and resid 1238 through 1243 removed outlier: 3.551A pdb=" N LYS I1242 " --> pdb=" O LEU I1238 " (cutoff:3.500A) Processing helix chain 'I' and resid 1261 through 1265 removed outlier: 3.640A pdb=" N GLN I1264 " --> pdb=" O GLY I1261 " (cutoff:3.500A) Processing helix chain 'I' and resid 1271 through 1280 removed outlier: 3.854A pdb=" N TRP I1276 " --> pdb=" O GLU I1272 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ALA I1277 " --> pdb=" O MET I1273 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LEU I1278 " --> pdb=" O GLU I1274 " (cutoff:3.500A) Processing helix chain 'I' and resid 1284 through 1292 Processing helix chain 'I' and resid 1297 through 1310 removed outlier: 3.702A pdb=" N ARG I1301 " --> pdb=" O ASP I1297 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N THR I1302 " --> pdb=" O VAL I1298 " (cutoff:3.500A) Processing helix chain 'I' and resid 1320 through 1333 removed outlier: 3.585A pdb=" N ASN I1324 " --> pdb=" O PRO I1320 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LEU I1333 " --> pdb=" O GLU I1329 " (cutoff:3.500A) Processing helix chain 'J' and resid 26 through 34 Processing helix chain 'J' and resid 77 through 81 Processing helix chain 'J' and resid 94 through 100 removed outlier: 3.535A pdb=" N VAL J 97 " --> pdb=" O GLN J 94 " (cutoff:3.500A) Processing helix chain 'J' and resid 114 through 119 removed outlier: 3.561A pdb=" N SER J 119 " --> pdb=" O TRP J 115 " (cutoff:3.500A) Processing helix chain 'J' and resid 122 through 128 Processing helix chain 'J' and resid 131 through 140 removed outlier: 3.506A pdb=" N VAL J 138 " --> pdb=" O ASP J 134 " (cutoff:3.500A) Processing helix chain 'J' and resid 161 through 172 Processing helix chain 'J' and resid 180 through 191 removed outlier: 3.730A pdb=" N ALA J 184 " --> pdb=" O MET J 180 " (cutoff:3.500A) Processing helix chain 'J' and resid 193 through 208 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 286 removed outlier: 4.147A pdb=" N ASP J 267 " --> pdb=" O SER J 263 " (cutoff:3.500A) Processing helix chain 'J' and resid 288 through 308 Processing helix chain 'J' and resid 326 through 332 Processing helix chain 'J' and resid 336 through 341 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 406 through 417 removed outlier: 4.506A pdb=" N ASP J 410 " --> pdb=" O ALA J 406 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE J 411 " --> pdb=" O VAL J 407 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG J 417 " --> pdb=" O ASP J 413 " (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 452 through 458 removed outlier: 4.238A pdb=" N ALA J 456 " --> pdb=" O LEU J 452 " (cutoff:3.500A) Processing helix chain 'J' and resid 473 through 483 Processing helix chain 'J' and resid 505 through 514 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 593 Processing helix chain 'J' and resid 597 through 613 removed outlier: 3.743A pdb=" N ILE J 601 " --> pdb=" O GLY J 597 " (cutoff:3.500A) Processing helix chain 'J' and resid 614 through 636 Processing helix chain 'J' and resid 649 through 670 Processing helix chain 'J' and resid 674 through 703 removed outlier: 3.902A 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 768 through 775 Processing helix chain 'J' and resid 776 through 804 removed outlier: 4.022A pdb=" N ALA J 791 " --> pdb=" O ALA J 787 " (cutoff:3.500A) Processing helix chain 'J' and resid 834 through 840 removed outlier: 3.977A pdb=" N ARG J 838 " --> pdb=" O PRO J 834 " (cutoff:3.500A) Processing helix chain 'J' and resid 865 through 876 Processing helix chain 'J' and resid 884 through 888 Processing helix chain 'J' and resid 895 through 900 removed outlier: 3.555A pdb=" N TYR J 899 " --> pdb=" O CYS J 895 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLY J 900 " --> pdb=" O ALA J 896 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 895 through 900' Processing helix chain 'J' and resid 914 through 925 Processing helix chain 'J' and resid 926 through 930 removed outlier: 3.927A pdb=" N LEU J 930 " --> pdb=" O GLY J 927 " (cutoff:3.500A) Processing helix chain 'J' and resid 1068 through 1073 removed outlier: 3.937A pdb=" N ASP J1073 " --> pdb=" O ALA J1069 " (cutoff:3.500A) Processing helix chain 'J' and resid 1137 through 1147 removed outlier: 3.563A pdb=" N VAL J1141 " --> pdb=" O GLY J1137 " (cutoff:3.500A) Processing helix chain 'J' and resid 1216 through 1225 Processing helix chain 'J' and resid 1225 through 1244 removed outlier: 4.193A pdb=" N VAL J1229 " --> pdb=" O GLY J1225 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLN J1244 " --> pdb=" O VAL J1240 " (cutoff:3.500A) Processing helix chain 'J' and resid 1250 through 1261 Processing helix chain 'J' and resid 1282 through 1295 Processing helix chain 'J' and resid 1308 through 1315 Processing helix chain 'J' and resid 1318 through 1325 removed outlier: 3.927A pdb=" N ALA J1322 " --> pdb=" O SER J1318 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N PHE J1325 " --> pdb=" O SER J1321 " (cutoff:3.500A) Processing helix chain 'J' and resid 1327 through 1339 removed outlier: 3.729A pdb=" N VAL J1331 " --> pdb=" O GLU J1327 " (cutoff:3.500A) Processing helix chain 'J' and resid 1348 through 1354 Processing helix chain 'J' and resid 1362 through 1373 Processing helix chain 'K' and resid 6 through 13 Processing helix chain 'K' and resid 17 through 32 Processing helix chain 'K' and resid 45 through 57 Processing helix chain 'K' and resid 60 through 71 Processing sheet with id=AA1, first strand: chain 'G' and resid 23 through 25 removed outlier: 4.281A pdb=" N LEU G 198 " --> pdb=" O ALA G 190 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG G 182 " --> pdb=" O GLU G 206 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'G' and resid 52 through 53 Processing sheet with id=AA3, first strand: chain 'G' and resid 97 through 105 removed outlier: 6.088A pdb=" N GLN G 147 " --> pdb=" O VAL G 56 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N VAL G 56 " --> pdb=" O GLN G 147 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'G' and resid 90 through 91 Processing sheet with id=AA5, first strand: chain 'G' and resid 108 through 111 removed outlier: 3.715A pdb=" N CYS G 131 " --> pdb=" O VAL G 110 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'H' and resid 13 through 17 removed outlier: 3.756A pdb=" N LEU H 201 " --> pdb=" O LEU H 28 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N ASP H 199 " --> pdb=" O PRO H 30 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N GLU H 204 " --> pdb=" O ILE H 183 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ILE H 183 " --> pdb=" O GLU H 204 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N GLU H 206 " --> pdb=" O GLU H 181 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'H' and resid 13 through 17 removed outlier: 3.756A pdb=" N LEU H 201 " --> pdb=" O LEU H 28 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N ASP H 199 " --> pdb=" O PRO H 30 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 97 through 101 removed outlier: 6.569A pdb=" N ARG H 143 " --> pdb=" O VAL H 59 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N VAL H 59 " --> pdb=" O ARG H 143 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N LYS H 145 " --> pdb=" O THR H 57 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'H' and resid 90 through 92 Processing sheet with id=AB1, first strand: chain 'H' and resid 104 through 105 Processing sheet with id=AB2, first strand: chain 'H' and resid 110 through 111 removed outlier: 3.671A pdb=" N CYS H 131 " --> pdb=" O VAL H 110 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'H' and resid 152 through 153 removed outlier: 3.560A pdb=" N ALA H 175 " --> pdb=" O VAL H 153 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'I' and resid 13 through 14 removed outlier: 6.563A pdb=" N LYS I 13 " --> pdb=" O ALA I1183 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'I' and resid 59 through 60 removed outlier: 6.775A pdb=" N LYS I 99 " --> pdb=" O VAL I 71 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N TYR I 73 " --> pdb=" O ARG I 97 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ARG I 97 " --> pdb=" O TYR I 73 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N LEU I 75 " --> pdb=" O PRO I 95 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ALA I 94 " --> pdb=" O GLU I 126 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N GLU I 126 " --> pdb=" O ALA I 94 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N LEU I 96 " --> pdb=" O MET I 124 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASP I 116 " --> pdb=" O ILE I 104 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'I' and resid 136 through 137 Processing sheet with id=AB7, first strand: chain 'I' and resid 147 through 148 removed outlier: 6.324A pdb=" N SER I 147 " --> pdb=" O SER I 531 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'I' and resid 154 through 158 removed outlier: 3.598A pdb=" N ASP I 185 " --> pdb=" O ARG I 197 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ARG I 197 " --> pdb=" O ASP I 185 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 227 through 230 Processing sheet with id=AC1, first strand: chain 'I' and resid 238 through 240 Processing sheet with id=AC2, first strand: chain 'I' and resid 255 through 257 removed outlier: 7.127A pdb=" N ALA I 257 " --> pdb=" O VAL I 261 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N VAL I 261 " --> pdb=" O ALA I 257 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'I' and resid 301 through 302 Processing sheet with id=AC4, first strand: chain 'I' and resid 599 through 606 removed outlier: 5.554A pdb=" N GLU I 602 " --> pdb=" O LYS I 593 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 633 through 637 Processing sheet with id=AC6, first strand: chain 'I' and resid 748 through 752 removed outlier: 6.995A pdb=" N ARG I 731 " --> pdb=" O VAL I 727 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N VAL I 727 " --> pdb=" O ARG I 731 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N VAL I 733 " --> pdb=" O GLN I 725 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 757 through 758 Processing sheet with id=AC8, first strand: chain 'I' and resid 768 through 769 Processing sheet with id=AC9, first strand: chain 'I' and resid 789 through 790 Processing sheet with id=AD1, first strand: chain 'I' and resid 798 through 803 Processing sheet with id=AD2, first strand: chain 'I' and resid 1065 through 1067 removed outlier: 7.416A pdb=" N ILE I 816 " --> pdb=" O SER I1077 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N ILE I1079 " --> pdb=" O ILE I 816 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N VAL I 818 " --> pdb=" O ILE I1079 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'I' and resid 830 through 841 removed outlier: 3.845A pdb=" N ASP I 930 " --> pdb=" O TYR I1053 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ALA I1055 " --> pdb=" O VAL I 928 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N VAL I 928 " --> pdb=" O ALA I1055 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N LYS I1057 " --> pdb=" O GLY I 926 " (cutoff:3.500A) removed outlier: 8.414A pdb=" N GLY I 926 " --> pdb=" O LYS I1057 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'I' and resid 882 through 884 removed outlier: 6.780A pdb=" N LEU I 918 " --> pdb=" O LEU I 883 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'I' and resid 887 through 889 Processing sheet with id=AD6, first strand: chain 'I' and resid 1087 through 1088 Processing sheet with id=AD7, first strand: chain 'I' and resid 1244 through 1246 Processing sheet with id=AD8, first strand: chain 'I' and resid 1268 through 1269 removed outlier: 3.688A pdb=" N GLN I1268 " --> pdb=" O VAL J 347 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'I' and resid 1335 through 1340 Processing sheet with id=AE1, first strand: chain 'J' and resid 103 through 112 removed outlier: 10.306A pdb=" N LEU J 107 " --> pdb=" O PRO J 243 " (cutoff:3.500A) removed outlier: 10.963A pdb=" N SER J 109 " --> pdb=" O VAL J 241 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N VAL J 241 " --> pdb=" O SER J 109 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 159 through 160 Processing sheet with id=AE3, first strand: chain 'J' and resid 254 through 255 Processing sheet with id=AE4, first strand: chain 'J' and resid 355 through 356 removed outlier: 3.703A pdb=" N THR J 356 " --> pdb=" O ILE J 447 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE4 Processing sheet with id=AE5, first strand: chain 'J' and resid 367 through 369 removed outlier: 5.841A pdb=" N LEU J 368 " --> pdb=" O ILE J 442 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE5 Processing sheet with id=AE6, first strand: chain 'J' and resid 526 through 527 Processing sheet with id=AE7, first strand: chain 'J' and resid 706 through 707 Processing sheet with id=AE8, first strand: chain 'J' and resid 820 through 822 Processing sheet with id=AE9, first strand: chain 'J' and resid 825 through 826 removed outlier: 7.146A pdb=" N VAL J 825 " --> pdb=" O LYS J 832 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'J' and resid 991 through 996 removed outlier: 4.343A pdb=" N GLU J 993 " --> pdb=" O LEU J 984 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'J' and resid 965 through 967 removed outlier: 3.871A pdb=" N LEU J 973 " --> pdb=" O LEU J1003 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'J' and resid 1080 through 1081 Processing sheet with id=AF4, first strand: chain 'J' and resid 1049 through 1050 removed outlier: 3.785A pdb=" N GLN J1049 " --> pdb=" O SER J1058 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'J' and resid 1162 through 1165 Processing sheet with id=AF6, first strand: chain 'J' and resid 1279 through 1281 removed outlier: 6.745A pdb=" N THR J1301 " --> pdb=" O VAL J1267 " (cutoff:3.500A) 1015 hydrogen bonds defined for protein. 2805 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 40 hydrogen bonds 80 hydrogen bond angles 0 basepair planarities 20 basepair parallelities 39 stacking parallelities Total time for adding SS restraints: 12.82 Time building geometry restraints manager: 7.16 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 4466 1.32 - 1.44: 6480 1.44 - 1.57: 15192 1.57 - 1.69: 100 1.69 - 1.82: 182 Bond restraints: 26420 Sorted by residual: bond pdb=" N LEU I 397 " pdb=" CA LEU I 397 " ideal model delta sigma weight residual 1.459 1.389 0.071 1.19e-02 7.06e+03 3.53e+01 bond pdb=" CA SER I 398 " pdb=" CB SER I 398 " ideal model delta sigma weight residual 1.530 1.452 0.078 1.69e-02 3.50e+03 2.15e+01 bond pdb=" CA ALA I 399 " pdb=" CB ALA I 399 " ideal model delta sigma weight residual 1.530 1.454 0.077 1.69e-02 3.50e+03 2.05e+01 bond pdb=" CA LEU I 397 " pdb=" CB LEU I 397 " ideal model delta sigma weight residual 1.529 1.591 -0.062 1.55e-02 4.16e+03 1.58e+01 bond pdb=" N TYR I 395 " pdb=" CA TYR I 395 " ideal model delta sigma weight residual 1.457 1.507 -0.049 1.29e-02 6.01e+03 1.46e+01 ... (remaining 26415 not shown) Histogram of bond angle deviations from ideal: 0.00 - 6.13: 35868 6.13 - 12.27: 25 12.27 - 18.40: 2 18.40 - 24.54: 1 24.54 - 30.67: 2 Bond angle restraints: 35898 Sorted by residual: angle pdb=" N ILE H 168 " pdb=" CA ILE H 168 " pdb=" CB ILE H 168 " ideal model delta sigma weight residual 111.23 141.90 -30.67 1.65e+00 3.67e-01 3.46e+02 angle pdb=" C PRO H 167 " pdb=" CA PRO H 167 " pdb=" CB PRO H 167 " ideal model delta sigma weight residual 110.10 90.03 20.07 1.90e+00 2.77e-01 1.12e+02 angle pdb=" N PRO H 167 " pdb=" CA PRO H 167 " pdb=" C PRO H 167 " ideal model delta sigma weight residual 112.10 86.03 26.07 2.50e+00 1.60e-01 1.09e+02 angle pdb=" N VAL I 400 " pdb=" CA VAL I 400 " pdb=" C VAL I 400 " ideal model delta sigma weight residual 111.05 99.39 11.66 1.25e+00 6.40e-01 8.70e+01 angle pdb=" N LEU I 397 " pdb=" CA LEU I 397 " pdb=" C LEU I 397 " ideal model delta sigma weight residual 111.07 102.58 8.49 1.07e+00 8.73e-01 6.29e+01 ... (remaining 35893 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.88: 14944 26.88 - 53.76: 1070 53.76 - 80.64: 148 80.64 - 107.51: 17 107.51 - 134.39: 1 Dihedral angle restraints: 16180 sinusoidal: 7049 harmonic: 9131 Sorted by residual: dihedral pdb=" C PRO H 167 " pdb=" N PRO H 167 " pdb=" CA PRO H 167 " pdb=" CB PRO H 167 " ideal model delta harmonic sigma weight residual -120.70 -89.11 -31.59 0 2.50e+00 1.60e-01 1.60e+02 dihedral pdb=" N ILE H 168 " pdb=" C ILE H 168 " pdb=" CA ILE H 168 " pdb=" CB ILE H 168 " ideal model delta harmonic sigma weight residual 123.40 150.80 -27.40 0 2.50e+00 1.60e-01 1.20e+02 dihedral pdb=" C SER I 398 " pdb=" N SER I 398 " pdb=" CA SER I 398 " pdb=" CB SER I 398 " ideal model delta harmonic sigma weight residual -122.60 -101.23 -21.37 0 2.50e+00 1.60e-01 7.31e+01 ... (remaining 16177 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.176: 4087 0.176 - 0.351: 7 0.351 - 0.527: 2 0.527 - 0.702: 1 0.702 - 0.878: 1 Chirality restraints: 4098 Sorted by residual: chirality pdb=" CA ILE H 168 " pdb=" N ILE H 168 " pdb=" C ILE H 168 " pdb=" CB ILE H 168 " both_signs ideal model delta sigma weight residual False 2.43 1.56 0.88 2.00e-01 2.50e+01 1.93e+01 chirality pdb=" CA PRO H 167 " pdb=" N PRO H 167 " pdb=" C PRO H 167 " pdb=" CB PRO H 167 " both_signs ideal model delta sigma weight residual False 2.72 3.33 -0.61 2.00e-01 2.50e+01 9.38e+00 chirality pdb=" CA SER I 398 " pdb=" N SER I 398 " pdb=" C SER I 398 " pdb=" CB SER I 398 " both_signs ideal model delta sigma weight residual False 2.51 3.01 -0.50 2.00e-01 2.50e+01 6.36e+00 ... (remaining 4095 not shown) Planarity restraints: 4527 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG J 53 " -0.643 9.50e-02 1.11e+02 2.88e-01 5.08e+01 pdb=" NE ARG J 53 " 0.040 2.00e-02 2.50e+03 pdb=" CZ ARG J 53 " 0.004 2.00e-02 2.50e+03 pdb=" NH1 ARG J 53 " 0.005 2.00e-02 2.50e+03 pdb=" NH2 ARG J 53 " -0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU I 479 " -0.026 2.00e-02 2.50e+03 5.24e-02 2.74e+01 pdb=" C LEU I 479 " 0.091 2.00e-02 2.50e+03 pdb=" O LEU I 479 " -0.035 2.00e-02 2.50e+03 pdb=" N SER I 480 " -0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL H 26 " 0.020 2.00e-02 2.50e+03 3.88e-02 1.51e+01 pdb=" C VAL H 26 " -0.067 2.00e-02 2.50e+03 pdb=" O VAL H 26 " 0.025 2.00e-02 2.50e+03 pdb=" N THR H 27 " 0.023 2.00e-02 2.50e+03 ... (remaining 4524 not shown) Histogram of nonbonded interaction distances: 1.42 - 2.12: 15 2.12 - 2.81: 7371 2.81 - 3.51: 36882 3.51 - 4.20: 58191 4.20 - 4.90: 104352 Nonbonded interactions: 206811 Sorted by model distance: nonbonded pdb=" OD2 ASP J 464 " pdb="MG MG J1501 " model vdw 1.420 2.170 nonbonded pdb=" OD2 ASP J 462 " pdb="MG MG J1501 " model vdw 1.988 2.170 nonbonded pdb=" OH TYR I 555 " pdb=" OD2 ASP I 654 " model vdw 1.991 3.040 nonbonded pdb=" OE1 GLU J 811 " pdb=" OG1 THR J 890 " model vdw 2.001 3.040 nonbonded pdb=" OG1 THR I 131 " pdb=" O THR I 135 " model vdw 2.007 3.040 ... (remaining 206806 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 6 through 158 or resid 167 through 233)) selection = (chain 'H' and resid 6 through 233) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.970 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.980 Check model and map are aligned: 0.170 Set scattering table: 0.240 Process input model: 67.000 Find NCS groups from input model: 0.840 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 73.360 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7013 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 : 0.004 0.264 26428 Z= 0.189 Angle : 1.031 61.725 35910 Z= 0.421 Chirality : 0.048 0.878 4098 Planarity : 0.006 0.288 4527 Dihedral : 17.491 134.393 10308 Min Nonbonded Distance : 1.420 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.35 % Allowed : 5.69 % Favored : 93.97 % Rotamer: Outliers : 1.51 % Allowed : 19.86 % Favored : 78.63 % Cbeta Deviations : 0.14 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -0.85 (0.15), residues: 3165 helix: 1.18 (0.17), residues: 1047 sheet: -1.39 (0.24), residues: 422 loop : -1.51 (0.15), residues: 1696 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP I 807 HIS 0.007 0.001 HIS J1366 PHE 0.016 0.001 PHE J1325 TYR 0.030 0.001 TYR I 395 ARG 0.012 0.001 ARG K 25 Details of bonding type rmsd hydrogen bonds : bond 0.14996 ( 1044) hydrogen bonds : angle 6.08182 ( 2885) metal coordination : bond 0.11573 ( 8) metal coordination : angle 40.30062 ( 12) covalent geometry : bond 0.00340 (26420) covalent geometry : angle 0.72116 (35898) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 638 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 597 time to evaluate : 2.797 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: symmetry clash 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 170 ARG cc_start: 0.6427 (ttm170) cc_final: 0.6034 (ttm170) REVERT: H 15 ASP cc_start: 0.8052 (p0) cc_final: 0.7760 (p0) REVERT: H 50 SER cc_start: 0.8628 (p) cc_final: 0.8253 (t) REVERT: H 145 LYS cc_start: 0.6638 (tttp) cc_final: 0.5619 (tttp) REVERT: I 5 TYR cc_start: 0.5508 (t80) cc_final: 0.4858 (t80) REVERT: I 80 PHE cc_start: 0.6999 (m-10) cc_final: 0.6746 (m-10) REVERT: I 161 LYS cc_start: 0.8555 (mmtp) cc_final: 0.8302 (mtpt) REVERT: I 367 TYR cc_start: 0.8173 (t80) cc_final: 0.7739 (t80) REVERT: I 674 ASP cc_start: 0.8491 (m-30) cc_final: 0.8025 (m-30) REVERT: I 766 ASN cc_start: 0.8449 (OUTLIER) cc_final: 0.8013 (p0) REVERT: I 870 ILE cc_start: 0.8255 (mt) cc_final: 0.7501 (mt) REVERT: I 1131 MET cc_start: 0.7506 (mtp) cc_final: 0.7044 (tpp) REVERT: I 1140 LYS cc_start: 0.7355 (mtmt) cc_final: 0.7057 (mtmm) REVERT: I 1211 ARG cc_start: 0.7551 (ttm110) cc_final: 0.7324 (ttp-110) REVERT: I 1214 ASP cc_start: 0.8680 (t0) cc_final: 0.8406 (t0) REVERT: I 1229 TYR cc_start: 0.8276 (m-80) cc_final: 0.7983 (m-80) REVERT: J 229 GLN cc_start: 0.8110 (mt0) cc_final: 0.7860 (mt0) REVERT: J 382 TYR cc_start: 0.7754 (m-10) cc_final: 0.7016 (m-10) REVERT: J 405 GLU cc_start: 0.7806 (tt0) cc_final: 0.7576 (tt0) REVERT: J 537 TYR cc_start: 0.8666 (t80) cc_final: 0.8453 (t80) REVERT: J 718 SER cc_start: 0.8581 (t) cc_final: 0.8156 (p) REVERT: J 743 MET cc_start: 0.8547 (ptp) cc_final: 0.8064 (ptm) REVERT: J 811 GLU cc_start: 0.6596 (mt-10) cc_final: 0.6296 (mt-10) REVERT: J 979 ASN cc_start: 0.8056 (p0) cc_final: 0.7781 (p0) REVERT: K 43 ASN cc_start: 0.6723 (OUTLIER) cc_final: 0.6386 (t0) outliers start: 41 outliers final: 21 residues processed: 621 average time/residue: 0.4673 time to fit residues: 430.6965 Evaluate side-chains 482 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 459 time to evaluate : 2.830 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 75 GLN Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 171 LEU Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 349 GLU Chi-restraints excluded: chain I residue 481 LEU Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 766 ASN Chi-restraints excluded: chain J residue 180 MET Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 661 VAL Chi-restraints excluded: chain J residue 708 ASN Chi-restraints excluded: chain J residue 776 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1261 LEU Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 43 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 271 optimal weight: 30.0000 chunk 243 optimal weight: 6.9990 chunk 135 optimal weight: 6.9990 chunk 83 optimal weight: 0.8980 chunk 164 optimal weight: 2.9990 chunk 129 optimal weight: 8.9990 chunk 251 optimal weight: 2.9990 chunk 97 optimal weight: 0.8980 chunk 152 optimal weight: 0.5980 chunk 187 optimal weight: 2.9990 chunk 291 optimal weight: 6.9990 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 147 GLN ** H 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 150 HIS I 387 ASN I 725 GLN I 832 HIS I 856 ASN I1072 ASN ** I1136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1146 GLN ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 495 ASN J 921 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4667 r_free = 0.4667 target = 0.246493 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.4266 r_free = 0.4266 target = 0.202153 restraints weight = 30066.931| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.4280 r_free = 0.4280 target = 0.206413 restraints weight = 64030.452| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4255 r_free = 0.4255 target = 0.203928 restraints weight = 24769.451| |-----------------------------------------------------------------------------| r_work (final): 0.4167 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7022 moved from start: 0.1943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 26428 Z= 0.198 Angle : 0.757 33.992 35910 Z= 0.366 Chirality : 0.045 0.231 4098 Planarity : 0.005 0.088 4527 Dihedral : 13.544 133.325 4140 Min Nonbonded Distance : 1.941 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.19 % Allowed : 6.07 % Favored : 93.74 % Rotamer: Outliers : 4.58 % Allowed : 19.68 % Favored : 75.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.68 (0.15), residues: 3165 helix: 1.30 (0.16), residues: 1065 sheet: -1.34 (0.24), residues: 434 loop : -1.40 (0.15), residues: 1666 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP J1020 HIS 0.005 0.001 HIS I1313 PHE 0.028 0.002 PHE J 35 TYR 0.022 0.002 TYR H 185 ARG 0.008 0.001 ARG J1148 Details of bonding type rmsd hydrogen bonds : bond 0.04280 ( 1044) hydrogen bonds : angle 4.92879 ( 2885) metal coordination : bond 0.02003 ( 8) metal coordination : angle 15.24309 ( 12) covalent geometry : bond 0.00470 (26420) covalent geometry : angle 0.70447 (35898) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 590 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 466 time to evaluate : 3.061 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: symmetry clash 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: symmetry clash revert: symmetry clash REVERT: G 10 LYS cc_start: 0.7913 (mtmm) cc_final: 0.7666 (mppt) REVERT: G 104 LYS cc_start: 0.8344 (tppt) cc_final: 0.7878 (tppp) REVERT: G 114 ASP cc_start: 0.6910 (m-30) cc_final: 0.6272 (m-30) REVERT: G 120 ASP cc_start: 0.8335 (p0) cc_final: 0.7932 (p0) REVERT: H 14 VAL cc_start: 0.7192 (OUTLIER) cc_final: 0.6883 (m) REVERT: I 80 PHE cc_start: 0.6735 (m-10) cc_final: 0.6382 (m-10) REVERT: I 367 TYR cc_start: 0.7657 (t80) cc_final: 0.7422 (t80) REVERT: I 766 ASN cc_start: 0.8605 (OUTLIER) cc_final: 0.8305 (p0) REVERT: I 824 GLN cc_start: 0.8234 (mt0) cc_final: 0.8006 (tt0) REVERT: I 870 ILE cc_start: 0.8075 (mt) cc_final: 0.7803 (mt) REVERT: I 1092 THR cc_start: 0.9265 (m) cc_final: 0.8993 (p) REVERT: I 1151 LEU cc_start: 0.7294 (tp) cc_final: 0.6969 (tp) REVERT: I 1214 ASP cc_start: 0.8603 (t0) cc_final: 0.8328 (t0) REVERT: I 1229 TYR cc_start: 0.8255 (m-80) cc_final: 0.8001 (m-80) REVERT: J 188 LEU cc_start: 0.8052 (OUTLIER) cc_final: 0.7807 (mm) REVERT: J 229 GLN cc_start: 0.7843 (mt0) cc_final: 0.7591 (mt0) REVERT: J 382 TYR cc_start: 0.7802 (m-10) cc_final: 0.7132 (m-10) REVERT: J 403 ARG cc_start: 0.7854 (tmm-80) cc_final: 0.7115 (ttp80) REVERT: J 405 GLU cc_start: 0.7900 (tt0) cc_final: 0.7492 (tt0) REVERT: J 718 SER cc_start: 0.8528 (t) cc_final: 0.8257 (p) REVERT: J 902 ASP cc_start: 0.7333 (t0) cc_final: 0.6232 (t0) REVERT: J 913 GLU cc_start: 0.7097 (OUTLIER) cc_final: 0.6507 (mt-10) REVERT: J 1040 MET cc_start: 0.4148 (ttm) cc_final: 0.1665 (mtm) outliers start: 124 outliers final: 66 residues processed: 555 average time/residue: 0.4386 time to fit residues: 368.9695 Evaluate side-chains 476 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 406 time to evaluate : 2.642 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 SER Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 75 GLN Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 140 ILE Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 234 LEU Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain H residue 171 LEU Chi-restraints excluded: chain H residue 205 MET Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 101 ARG Chi-restraints excluded: chain I residue 123 TYR Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 204 LEU Chi-restraints excluded: chain I residue 209 ILE Chi-restraints excluded: chain I residue 417 SER Chi-restraints excluded: chain I residue 435 ILE Chi-restraints excluded: chain I residue 456 VAL Chi-restraints excluded: chain I residue 469 VAL Chi-restraints excluded: chain I residue 481 LEU Chi-restraints excluded: chain I residue 554 HIS Chi-restraints excluded: chain I residue 630 VAL Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 766 ASN Chi-restraints excluded: chain I residue 822 VAL Chi-restraints excluded: chain I residue 835 GLU Chi-restraints excluded: chain I residue 884 VAL Chi-restraints excluded: chain I residue 924 VAL Chi-restraints excluded: chain I residue 1066 MET Chi-restraints excluded: chain I residue 1073 LYS Chi-restraints excluded: chain I residue 1096 ILE Chi-restraints excluded: chain I residue 1169 VAL Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1248 THR Chi-restraints excluded: chain I residue 1332 SER Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 180 MET Chi-restraints excluded: chain J residue 188 LEU Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 453 VAL Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 526 VAL Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 624 ILE Chi-restraints excluded: chain J residue 627 THR Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 774 ILE Chi-restraints excluded: chain J residue 807 LEU Chi-restraints excluded: chain J residue 843 VAL Chi-restraints excluded: chain J residue 913 GLU Chi-restraints excluded: chain J residue 982 LEU Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 996 LYS Chi-restraints excluded: chain J residue 1024 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1261 LEU Chi-restraints excluded: chain J residue 1283 SER Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain K residue 47 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 65 optimal weight: 0.8980 chunk 148 optimal weight: 0.9980 chunk 288 optimal weight: 8.9990 chunk 94 optimal weight: 8.9990 chunk 98 optimal weight: 0.0570 chunk 123 optimal weight: 3.9990 chunk 287 optimal weight: 0.7980 chunk 163 optimal weight: 3.9990 chunk 249 optimal weight: 0.7980 chunk 32 optimal weight: 20.0000 chunk 298 optimal weight: 0.9980 overall best weight: 0.7098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 147 GLN H 41 ASN ** H 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 219 GLN I 628 HIS ** I 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1146 GLN ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 365 GLN ** K 31 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 = 0.4693 r_free = 0.4693 target = 0.249606 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.4289 r_free = 0.4289 target = 0.204298 restraints weight = 30194.093| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4302 r_free = 0.4302 target = 0.207633 restraints weight = 64843.659| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4311 r_free = 0.4311 target = 0.208946 restraints weight = 30303.954| |-----------------------------------------------------------------------------| r_work (final): 0.4215 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6943 moved from start: 0.2495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 26428 Z= 0.138 Angle : 0.685 28.676 35910 Z= 0.339 Chirality : 0.044 0.199 4098 Planarity : 0.005 0.056 4527 Dihedral : 13.480 133.609 4122 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.24 % Favored : 94.60 % Rotamer: Outliers : 4.28 % Allowed : 20.45 % Favored : 75.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: 3165 helix: 1.21 (0.16), residues: 1062 sheet: -1.10 (0.25), residues: 423 loop : -1.24 (0.15), residues: 1680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP J 868 HIS 0.005 0.001 HIS J1252 PHE 0.021 0.001 PHE J 35 TYR 0.024 0.001 TYR H 185 ARG 0.010 0.001 ARG J 202 Details of bonding type rmsd hydrogen bonds : bond 0.03749 ( 1044) hydrogen bonds : angle 4.67917 ( 2885) metal coordination : bond 0.01296 ( 8) metal coordination : angle 10.26910 ( 12) covalent geometry : bond 0.00318 (26420) covalent geometry : angle 0.65890 (35898) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 559 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 116 poor density : 443 time to evaluate : 2.943 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: symmetry clash 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 104 LYS cc_start: 0.8237 (tppt) cc_final: 0.8027 (tppp) REVERT: G 147 GLN cc_start: 0.7918 (pt0) cc_final: 0.7716 (pt0) REVERT: G 170 ARG cc_start: 0.6680 (ttm170) cc_final: 0.6329 (ttm170) REVERT: G 228 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8736 (mp) REVERT: H 14 VAL cc_start: 0.7054 (OUTLIER) cc_final: 0.6818 (m) REVERT: I 781 ASP cc_start: 0.6901 (OUTLIER) cc_final: 0.6491 (m-30) REVERT: I 1092 THR cc_start: 0.9335 (m) cc_final: 0.9039 (p) REVERT: I 1140 LYS cc_start: 0.7382 (mtmt) cc_final: 0.7170 (mtmm) REVERT: I 1203 ASP cc_start: 0.6047 (t0) cc_final: 0.5670 (t0) REVERT: I 1214 ASP cc_start: 0.8615 (t0) cc_final: 0.8350 (t0) REVERT: I 1229 TYR cc_start: 0.8187 (m-80) cc_final: 0.7941 (m-80) REVERT: J 130 MET cc_start: 0.6786 (mmm) cc_final: 0.6373 (mtt) REVERT: J 229 GLN cc_start: 0.7733 (mt0) cc_final: 0.7516 (mt0) REVERT: J 382 TYR cc_start: 0.7792 (m-10) cc_final: 0.7073 (m-10) REVERT: J 718 SER cc_start: 0.8374 (t) cc_final: 0.8142 (p) REVERT: J 902 ASP cc_start: 0.7379 (t0) cc_final: 0.6418 (t0) REVERT: J 913 GLU cc_start: 0.6979 (OUTLIER) cc_final: 0.6473 (mt-10) REVERT: J 1040 MET cc_start: 0.4081 (ttm) cc_final: 0.1664 (mtm) outliers start: 116 outliers final: 70 residues processed: 525 average time/residue: 0.4339 time to fit residues: 340.5006 Evaluate side-chains 472 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 398 time to evaluate : 2.819 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 75 GLN Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 201 LEU Chi-restraints excluded: chain G residue 228 LEU Chi-restraints excluded: chain G residue 234 LEU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 50 SER Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain H residue 205 MET Chi-restraints excluded: chain H residue 212 ASP Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 101 ARG Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 209 ILE Chi-restraints excluded: chain I residue 377 THR Chi-restraints excluded: chain I residue 417 SER Chi-restraints excluded: chain I residue 442 VAL Chi-restraints excluded: chain I residue 498 ILE Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain I residue 554 HIS Chi-restraints excluded: chain I residue 607 SER Chi-restraints excluded: chain I residue 630 VAL Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 735 LYS Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 781 ASP Chi-restraints excluded: chain I residue 835 GLU Chi-restraints excluded: chain I residue 884 VAL Chi-restraints excluded: chain I residue 924 VAL Chi-restraints excluded: chain I residue 1066 MET Chi-restraints excluded: chain I residue 1096 ILE Chi-restraints excluded: chain I residue 1216 ARG Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1248 THR Chi-restraints excluded: chain I residue 1315 MET Chi-restraints excluded: chain I residue 1332 SER Chi-restraints excluded: chain J residue 180 MET Chi-restraints excluded: chain J residue 242 LEU Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 453 VAL Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 627 THR Chi-restraints excluded: chain J residue 635 SER Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 774 ILE Chi-restraints excluded: chain J residue 776 THR Chi-restraints excluded: chain J residue 807 LEU Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 843 VAL Chi-restraints excluded: chain J residue 885 VAL Chi-restraints excluded: chain J residue 892 PHE Chi-restraints excluded: chain J residue 913 GLU Chi-restraints excluded: chain J residue 982 LEU Chi-restraints excluded: chain J residue 996 LYS Chi-restraints excluded: chain J residue 1024 THR Chi-restraints excluded: chain J residue 1135 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1280 VAL Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1314 LEU Chi-restraints excluded: chain J residue 1324 SER Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain K residue 47 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 70 optimal weight: 50.0000 chunk 111 optimal weight: 0.9990 chunk 17 optimal weight: 2.9990 chunk 85 optimal weight: 0.9980 chunk 169 optimal weight: 7.9990 chunk 105 optimal weight: 7.9990 chunk 2 optimal weight: 4.9990 chunk 215 optimal weight: 1.9990 chunk 82 optimal weight: 10.0000 chunk 6 optimal weight: 0.0970 chunk 86 optimal weight: 10.0000 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 41 ASN H 147 GLN ** I 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 725 GLN ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 365 GLN ** J 665 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 875 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1019 ASN ** J1259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1366 HIS ** K 31 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 = 0.4641 r_free = 0.4641 target = 0.243636 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 75)----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.181129 restraints weight = 30161.366| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.4047 r_free = 0.4047 target = 0.180758 restraints weight = 33127.285| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3957 r_free = 0.3957 target = 0.170406 restraints weight = 20054.598| |-----------------------------------------------------------------------------| r_work (final): 0.3874 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7489 moved from start: 0.2734 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 26428 Z= 0.168 Angle : 0.678 24.499 35910 Z= 0.337 Chirality : 0.044 0.227 4098 Planarity : 0.004 0.051 4527 Dihedral : 13.424 132.913 4109 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 9.01 Ramachandran Plot: Outliers : 0.13 % Allowed : 5.69 % Favored : 94.19 % Rotamer: Outliers : 4.69 % Allowed : 21.41 % Favored : 73.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.51 (0.15), residues: 3165 helix: 1.19 (0.16), residues: 1057 sheet: -0.99 (0.25), residues: 412 loop : -1.18 (0.15), residues: 1696 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP J 33 HIS 0.004 0.001 HIS I 447 PHE 0.022 0.001 PHE J 35 TYR 0.023 0.001 TYR H 185 ARG 0.012 0.001 ARG H 143 Details of bonding type rmsd hydrogen bonds : bond 0.03737 ( 1044) hydrogen bonds : angle 4.63374 ( 2885) metal coordination : bond 0.01143 ( 8) metal coordination : angle 8.70606 ( 12) covalent geometry : bond 0.00399 (26420) covalent geometry : angle 0.65960 (35898) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 544 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 127 poor density : 417 time to evaluate : 2.655 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: symmetry clash 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 104 LYS cc_start: 0.8547 (tppt) cc_final: 0.8223 (tppp) REVERT: G 170 ARG cc_start: 0.6776 (ttm170) cc_final: 0.6387 (ttm170) REVERT: H 14 VAL cc_start: 0.6769 (OUTLIER) cc_final: 0.6539 (m) REVERT: H 144 ILE cc_start: 0.8345 (pt) cc_final: 0.8112 (pt) REVERT: H 147 GLN cc_start: 0.7988 (OUTLIER) cc_final: 0.7741 (mm-40) REVERT: I 123 TYR cc_start: 0.6774 (OUTLIER) cc_final: 0.6206 (t80) REVERT: I 130 MET cc_start: 0.7846 (ttm) cc_final: 0.7517 (ttm) REVERT: I 367 TYR cc_start: 0.8578 (t80) cc_final: 0.8250 (t80) REVERT: I 542 ARG cc_start: 0.5291 (OUTLIER) cc_final: 0.3530 (tmm160) REVERT: I 697 LYS cc_start: 0.7200 (OUTLIER) cc_final: 0.6929 (ttpp) REVERT: I 781 ASP cc_start: 0.7425 (OUTLIER) cc_final: 0.6540 (m-30) REVERT: I 866 ASP cc_start: 0.6750 (p0) cc_final: 0.6539 (p0) REVERT: I 944 ARG cc_start: 0.7043 (tpp80) cc_final: 0.6657 (tpp80) REVERT: I 1203 ASP cc_start: 0.6202 (t0) cc_final: 0.5880 (t0) REVERT: I 1214 ASP cc_start: 0.8643 (t0) cc_final: 0.8320 (t0) REVERT: J 33 TRP cc_start: 0.7372 (m-10) cc_final: 0.7102 (m-10) REVERT: J 229 GLN cc_start: 0.8444 (mt0) cc_final: 0.8037 (mt0) REVERT: J 382 TYR cc_start: 0.7684 (m-10) cc_final: 0.6813 (m-10) REVERT: J 510 LEU cc_start: 0.8126 (OUTLIER) cc_final: 0.7818 (mt) REVERT: J 718 SER cc_start: 0.8632 (t) cc_final: 0.8338 (p) REVERT: J 902 ASP cc_start: 0.7783 (t0) cc_final: 0.6730 (t0) REVERT: J 913 GLU cc_start: 0.7227 (OUTLIER) cc_final: 0.6589 (mt-10) REVERT: J 1040 MET cc_start: 0.5172 (ttm) cc_final: 0.2336 (mtm) outliers start: 127 outliers final: 86 residues processed: 504 average time/residue: 0.4169 time to fit residues: 316.7811 Evaluate side-chains 483 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 389 time to evaluate : 2.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 SER Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 75 GLN Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 187 VAL Chi-restraints excluded: chain G residue 234 LEU Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 41 ASN Chi-restraints excluded: chain H residue 50 SER Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 147 GLN Chi-restraints excluded: chain H residue 150 ARG Chi-restraints excluded: chain H residue 212 ASP Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 101 ARG Chi-restraints excluded: chain I residue 123 TYR Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 209 ILE Chi-restraints excluded: chain I residue 377 THR Chi-restraints excluded: chain I residue 442 VAL Chi-restraints excluded: chain I residue 456 VAL Chi-restraints excluded: chain I residue 498 ILE Chi-restraints excluded: chain I residue 525 THR Chi-restraints excluded: chain I residue 542 ARG Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 607 SER Chi-restraints excluded: chain I residue 622 ASN Chi-restraints excluded: chain I residue 630 VAL Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 697 LYS Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 735 LYS Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 772 SER Chi-restraints excluded: chain I residue 781 ASP Chi-restraints excluded: chain I residue 822 VAL Chi-restraints excluded: chain I residue 835 GLU Chi-restraints excluded: chain I residue 884 VAL Chi-restraints excluded: chain I residue 924 VAL Chi-restraints excluded: chain I residue 933 VAL Chi-restraints excluded: chain I residue 953 LEU Chi-restraints excluded: chain I residue 1064 ASP Chi-restraints excluded: chain I residue 1096 ILE Chi-restraints excluded: chain I residue 1169 VAL Chi-restraints excluded: chain I residue 1172 LEU Chi-restraints excluded: chain I residue 1216 ARG Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1248 THR Chi-restraints excluded: chain I residue 1315 MET Chi-restraints excluded: chain I residue 1332 SER Chi-restraints excluded: chain J residue 97 VAL Chi-restraints excluded: chain J residue 180 MET Chi-restraints excluded: chain J residue 242 LEU Chi-restraints excluded: chain J residue 345 LYS Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 453 VAL Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 510 LEU Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 627 THR Chi-restraints excluded: chain J residue 635 SER Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 774 ILE Chi-restraints excluded: chain J residue 776 THR Chi-restraints excluded: chain J residue 801 VAL Chi-restraints excluded: chain J residue 807 LEU Chi-restraints excluded: chain J residue 843 VAL Chi-restraints excluded: chain J residue 865 HIS Chi-restraints excluded: chain J residue 885 VAL Chi-restraints excluded: chain J residue 913 GLU Chi-restraints excluded: chain J residue 996 LYS Chi-restraints excluded: chain J residue 1024 THR Chi-restraints excluded: chain J residue 1135 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1237 VAL Chi-restraints excluded: chain J residue 1257 VAL Chi-restraints excluded: chain J residue 1283 SER Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1314 LEU Chi-restraints excluded: chain J residue 1316 THR Chi-restraints excluded: chain J residue 1324 SER Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1356 LEU Chi-restraints excluded: chain K residue 47 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 226 optimal weight: 0.9990 chunk 231 optimal weight: 6.9990 chunk 282 optimal weight: 9.9990 chunk 59 optimal weight: 0.8980 chunk 176 optimal weight: 6.9990 chunk 145 optimal weight: 9.9990 chunk 131 optimal weight: 0.0050 chunk 15 optimal weight: 4.9990 chunk 316 optimal weight: 4.9990 chunk 24 optimal weight: 0.9980 chunk 242 optimal weight: 9.9990 overall best weight: 1.5798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 147 GLN H 41 ASN ** I 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 665 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 875 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 31 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 = 0.4673 r_free = 0.4673 target = 0.247094 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4264 r_free = 0.4264 target = 0.201532 restraints weight = 30222.094| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.4281 r_free = 0.4281 target = 0.205699 restraints weight = 64508.742| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4272 r_free = 0.4272 target = 0.205014 restraints weight = 26770.022| |-----------------------------------------------------------------------------| r_work (final): 0.4178 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7006 moved from start: 0.2928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 26428 Z= 0.174 Angle : 0.673 21.867 35910 Z= 0.335 Chirality : 0.044 0.206 4098 Planarity : 0.004 0.054 4527 Dihedral : 13.416 132.602 4109 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 9.38 Ramachandran Plot: Outliers : 0.13 % Allowed : 5.85 % Favored : 94.03 % Rotamer: Outliers : 4.69 % Allowed : 22.11 % Favored : 73.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.51 (0.15), residues: 3165 helix: 1.16 (0.16), residues: 1056 sheet: -0.89 (0.26), residues: 395 loop : -1.19 (0.15), residues: 1714 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP J1020 HIS 0.004 0.001 HIS J 430 PHE 0.021 0.001 PHE J 35 TYR 0.025 0.001 TYR H 185 ARG 0.008 0.001 ARG I 74 Details of bonding type rmsd hydrogen bonds : bond 0.03721 ( 1044) hydrogen bonds : angle 4.60595 ( 2885) metal coordination : bond 0.01088 ( 8) metal coordination : angle 7.84898 ( 12) covalent geometry : bond 0.00414 (26420) covalent geometry : angle 0.65753 (35898) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 530 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 127 poor density : 403 time to evaluate : 2.876 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: symmetry clash 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 33 ARG cc_start: 0.7655 (tpp80) cc_final: 0.7121 (tpt90) REVERT: G 104 LYS cc_start: 0.8123 (tppt) cc_final: 0.7826 (tppp) REVERT: G 114 ASP cc_start: 0.6956 (m-30) cc_final: 0.6399 (m-30) REVERT: H 14 VAL cc_start: 0.7053 (OUTLIER) cc_final: 0.6660 (m) REVERT: I 123 TYR cc_start: 0.6821 (OUTLIER) cc_final: 0.6188 (t80) REVERT: I 130 MET cc_start: 0.7790 (ttm) cc_final: 0.7563 (ttm) REVERT: I 187 GLU cc_start: 0.7509 (pt0) cc_final: 0.7268 (pt0) REVERT: I 284 LEU cc_start: 0.6161 (OUTLIER) cc_final: 0.5773 (mm) REVERT: I 542 ARG cc_start: 0.5500 (OUTLIER) cc_final: 0.3836 (tmm160) REVERT: I 697 LYS cc_start: 0.6990 (OUTLIER) cc_final: 0.6610 (ttpp) REVERT: I 781 ASP cc_start: 0.7198 (OUTLIER) cc_final: 0.6521 (m-30) REVERT: I 866 ASP cc_start: 0.6190 (p0) cc_final: 0.5962 (p0) REVERT: I 1203 ASP cc_start: 0.6033 (t0) cc_final: 0.5667 (t0) REVERT: I 1214 ASP cc_start: 0.8582 (t0) cc_final: 0.8160 (t0) REVERT: J 33 TRP cc_start: 0.7330 (m-10) cc_final: 0.7096 (m-10) REVERT: J 221 ILE cc_start: 0.8631 (OUTLIER) cc_final: 0.8253 (mm) REVERT: J 382 TYR cc_start: 0.7859 (m-10) cc_final: 0.7075 (m-10) REVERT: J 713 GLU cc_start: 0.6449 (mp0) cc_final: 0.6145 (mp0) REVERT: J 902 ASP cc_start: 0.7520 (t0) cc_final: 0.6734 (t0) REVERT: J 913 GLU cc_start: 0.7050 (OUTLIER) cc_final: 0.6541 (mt-10) REVERT: J 1040 MET cc_start: 0.4263 (ttm) cc_final: 0.1797 (mtm) REVERT: J 1148 ARG cc_start: 0.6366 (ptp90) cc_final: 0.6140 (ptp-110) outliers start: 127 outliers final: 97 residues processed: 497 average time/residue: 0.4195 time to fit residues: 317.4065 Evaluate side-chains 495 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 390 time to evaluate : 2.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 SER Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 75 GLN Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 140 ILE Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 201 LEU Chi-restraints excluded: chain G residue 234 LEU Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 50 SER Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 90 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 118 LYS Chi-restraints excluded: chain I residue 123 TYR Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 284 LEU Chi-restraints excluded: chain I residue 377 THR Chi-restraints excluded: chain I residue 417 SER Chi-restraints excluded: chain I residue 442 VAL Chi-restraints excluded: chain I residue 456 VAL Chi-restraints excluded: chain I residue 525 THR Chi-restraints excluded: chain I residue 542 ARG Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 607 SER Chi-restraints excluded: chain I residue 630 VAL Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 697 LYS Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 772 SER Chi-restraints excluded: chain I residue 781 ASP Chi-restraints excluded: chain I residue 822 VAL Chi-restraints excluded: chain I residue 835 GLU Chi-restraints excluded: chain I residue 884 VAL Chi-restraints excluded: chain I residue 924 VAL Chi-restraints excluded: chain I residue 933 VAL Chi-restraints excluded: chain I residue 953 LEU Chi-restraints excluded: chain I residue 1064 ASP Chi-restraints excluded: chain I residue 1066 MET Chi-restraints excluded: chain I residue 1096 ILE Chi-restraints excluded: chain I residue 1169 VAL Chi-restraints excluded: chain I residue 1216 ARG Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1248 THR Chi-restraints excluded: chain I residue 1315 MET Chi-restraints excluded: chain I residue 1319 MET Chi-restraints excluded: chain I residue 1332 SER Chi-restraints excluded: chain J residue 97 VAL Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 180 MET Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 221 ILE Chi-restraints excluded: chain J residue 242 LEU Chi-restraints excluded: chain J residue 345 LYS Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 453 VAL Chi-restraints excluded: chain J residue 491 LEU Chi-restraints excluded: chain J residue 503 SER Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 627 THR Chi-restraints excluded: chain J residue 635 SER Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 760 THR Chi-restraints excluded: chain J residue 774 ILE Chi-restraints excluded: chain J residue 776 THR Chi-restraints excluded: chain J residue 801 VAL Chi-restraints excluded: chain J residue 807 LEU Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 843 VAL Chi-restraints excluded: chain J residue 865 HIS Chi-restraints excluded: chain J residue 885 VAL Chi-restraints excluded: chain J residue 913 GLU Chi-restraints excluded: chain J residue 982 LEU Chi-restraints excluded: chain J residue 996 LYS Chi-restraints excluded: chain J residue 1024 THR Chi-restraints excluded: chain J residue 1135 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1237 VAL Chi-restraints excluded: chain J residue 1257 VAL Chi-restraints excluded: chain J residue 1261 LEU Chi-restraints excluded: chain J residue 1280 VAL Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1309 ILE Chi-restraints excluded: chain J residue 1310 THR Chi-restraints excluded: chain J residue 1314 LEU Chi-restraints excluded: chain J residue 1324 SER Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1356 LEU Chi-restraints excluded: chain K residue 47 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 117 optimal weight: 5.9990 chunk 51 optimal weight: 10.0000 chunk 262 optimal weight: 4.9990 chunk 130 optimal weight: 0.0870 chunk 244 optimal weight: 4.9990 chunk 8 optimal weight: 0.5980 chunk 114 optimal weight: 0.9990 chunk 228 optimal weight: 2.9990 chunk 69 optimal weight: 6.9990 chunk 140 optimal weight: 9.9990 chunk 161 optimal weight: 0.5980 overall best weight: 1.0562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 147 GLN H 41 ASN H 147 GLN ** I 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 725 GLN ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 365 GLN ** J 665 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 875 ASN ** J1259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 31 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4683 r_free = 0.4683 target = 0.248227 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.4255 r_free = 0.4255 target = 0.200675 restraints weight = 30104.439| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4275 r_free = 0.4275 target = 0.204646 restraints weight = 61128.272| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4279 r_free = 0.4279 target = 0.205527 restraints weight = 30941.738| |-----------------------------------------------------------------------------| r_work (final): 0.4181 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6995 moved from start: 0.3121 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 26428 Z= 0.144 Angle : 0.662 18.775 35910 Z= 0.328 Chirality : 0.043 0.204 4098 Planarity : 0.004 0.079 4527 Dihedral : 13.396 132.624 4109 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.37 % Favored : 94.53 % Rotamer: Outliers : 4.61 % Allowed : 22.52 % Favored : 72.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.46 (0.15), residues: 3165 helix: 1.15 (0.16), residues: 1060 sheet: -0.78 (0.26), residues: 379 loop : -1.14 (0.15), residues: 1726 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP J1020 HIS 0.003 0.001 HIS J1252 PHE 0.029 0.001 PHE J 35 TYR 0.028 0.001 TYR H 185 ARG 0.011 0.001 ARG I1033 Details of bonding type rmsd hydrogen bonds : bond 0.03525 ( 1044) hydrogen bonds : angle 4.52167 ( 2885) metal coordination : bond 0.01216 ( 8) metal coordination : angle 8.42819 ( 12) covalent geometry : bond 0.00341 (26420) covalent geometry : angle 0.64353 (35898) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 538 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 125 poor density : 413 time to evaluate : 2.831 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: symmetry clash 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 33 ARG cc_start: 0.7623 (tpp80) cc_final: 0.7178 (tpt90) REVERT: G 104 LYS cc_start: 0.8257 (tppt) cc_final: 0.7904 (tppp) REVERT: G 141 SER cc_start: 0.8071 (t) cc_final: 0.7508 (t) REVERT: H 14 VAL cc_start: 0.7074 (OUTLIER) cc_final: 0.6825 (m) REVERT: H 41 ASN cc_start: 0.8075 (OUTLIER) cc_final: 0.7689 (t0) REVERT: I 130 MET cc_start: 0.7562 (ttm) cc_final: 0.7301 (ttm) REVERT: I 197 ARG cc_start: 0.7505 (ptm160) cc_final: 0.7258 (mtm-85) REVERT: I 284 LEU cc_start: 0.5989 (OUTLIER) cc_final: 0.5635 (mm) REVERT: I 448 LEU cc_start: 0.8150 (mt) cc_final: 0.7836 (mt) REVERT: I 542 ARG cc_start: 0.5500 (OUTLIER) cc_final: 0.3825 (tmm160) REVERT: I 697 LYS cc_start: 0.6926 (OUTLIER) cc_final: 0.6496 (ttpp) REVERT: I 781 ASP cc_start: 0.7114 (OUTLIER) cc_final: 0.6490 (m-30) REVERT: I 866 ASP cc_start: 0.5964 (p0) cc_final: 0.4583 (p0) REVERT: I 944 ARG cc_start: 0.7117 (tpp80) cc_final: 0.6791 (tpp80) REVERT: I 1214 ASP cc_start: 0.8605 (t0) cc_final: 0.8276 (t0) REVERT: J 33 TRP cc_start: 0.7403 (m-10) cc_final: 0.7156 (m-10) REVERT: J 102 MET cc_start: 0.6012 (ttp) cc_final: 0.5728 (ttp) REVERT: J 382 TYR cc_start: 0.7824 (m-10) cc_final: 0.6996 (m-10) REVERT: J 713 GLU cc_start: 0.6513 (mp0) cc_final: 0.6199 (mp0) REVERT: J 902 ASP cc_start: 0.7411 (t0) cc_final: 0.6496 (t0) REVERT: J 913 GLU cc_start: 0.7086 (OUTLIER) cc_final: 0.6655 (mt-10) REVERT: J 1040 MET cc_start: 0.4174 (ttm) cc_final: 0.1717 (mtm) REVERT: J 1175 LEU cc_start: 0.7197 (mp) cc_final: 0.6840 (mp) REVERT: K 31 GLN cc_start: 0.6253 (OUTLIER) cc_final: 0.5599 (tm-30) outliers start: 125 outliers final: 90 residues processed: 504 average time/residue: 0.4209 time to fit residues: 320.9691 Evaluate side-chains 489 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 391 time to evaluate : 3.041 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 201 LEU Chi-restraints excluded: chain G residue 234 LEU Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 41 ASN Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 50 SER Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 90 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 284 LEU Chi-restraints excluded: chain I residue 377 THR Chi-restraints excluded: chain I residue 417 SER Chi-restraints excluded: chain I residue 442 VAL Chi-restraints excluded: chain I residue 498 ILE Chi-restraints excluded: chain I residue 542 ARG Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain I residue 554 HIS Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 607 SER Chi-restraints excluded: chain I residue 630 VAL Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 697 LYS Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 772 SER Chi-restraints excluded: chain I residue 781 ASP Chi-restraints excluded: chain I residue 835 GLU Chi-restraints excluded: chain I residue 884 VAL Chi-restraints excluded: chain I residue 933 VAL Chi-restraints excluded: chain I residue 953 LEU Chi-restraints excluded: chain I residue 1066 MET Chi-restraints excluded: chain I residue 1096 ILE Chi-restraints excluded: chain I residue 1169 VAL Chi-restraints excluded: chain I residue 1180 MET Chi-restraints excluded: chain I residue 1216 ARG Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1248 THR Chi-restraints excluded: chain I residue 1255 THR Chi-restraints excluded: chain I residue 1315 MET Chi-restraints excluded: chain I residue 1319 MET Chi-restraints excluded: chain J residue 97 VAL Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 180 MET Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 242 LEU Chi-restraints excluded: chain J residue 345 LYS Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 453 VAL Chi-restraints excluded: chain J residue 490 ILE Chi-restraints excluded: chain J residue 503 SER Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 525 MET Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 627 THR Chi-restraints excluded: chain J residue 635 SER Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 760 THR Chi-restraints excluded: chain J residue 774 ILE Chi-restraints excluded: chain J residue 776 THR Chi-restraints excluded: chain J residue 801 VAL Chi-restraints excluded: chain J residue 807 LEU Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 843 VAL Chi-restraints excluded: chain J residue 865 HIS Chi-restraints excluded: chain J residue 885 VAL Chi-restraints excluded: chain J residue 913 GLU Chi-restraints excluded: chain J residue 982 LEU Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1024 THR Chi-restraints excluded: chain J residue 1135 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1196 LEU Chi-restraints excluded: chain J residue 1221 LEU Chi-restraints excluded: chain J residue 1261 LEU Chi-restraints excluded: chain J residue 1280 VAL Chi-restraints excluded: chain J residue 1283 SER Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1309 ILE Chi-restraints excluded: chain J residue 1310 THR Chi-restraints excluded: chain J residue 1314 LEU Chi-restraints excluded: chain J residue 1316 THR Chi-restraints excluded: chain J residue 1356 LEU Chi-restraints excluded: chain K residue 31 GLN Chi-restraints excluded: chain K residue 47 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 288 optimal weight: 6.9990 chunk 2 optimal weight: 2.9990 chunk 315 optimal weight: 2.9990 chunk 171 optimal weight: 2.9990 chunk 1 optimal weight: 7.9990 chunk 304 optimal weight: 1.9990 chunk 185 optimal weight: 20.0000 chunk 273 optimal weight: 20.0000 chunk 235 optimal weight: 0.5980 chunk 310 optimal weight: 6.9990 chunk 55 optimal weight: 10.0000 overall best weight: 2.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 147 GLN ** H 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 66 HIS H 147 GLN I 437 ASN I 513 GLN ** I 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 365 GLN ** J1259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 31 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 = 0.4614 r_free = 0.4614 target = 0.240319 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.4211 r_free = 0.4211 target = 0.195893 restraints weight = 30149.161| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.4228 r_free = 0.4228 target = 0.200198 restraints weight = 67817.283| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4213 r_free = 0.4213 target = 0.198705 restraints weight = 26043.686| |-----------------------------------------------------------------------------| r_work (final): 0.4162 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7029 moved from start: 0.3280 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 26428 Z= 0.225 Angle : 0.717 17.057 35910 Z= 0.358 Chirality : 0.045 0.213 4098 Planarity : 0.005 0.068 4527 Dihedral : 13.461 131.922 4106 Min Nonbonded Distance : 1.901 Molprobity Statistics. All-atom Clashscore : 10.17 Ramachandran Plot: Outliers : 0.19 % Allowed : 6.26 % Favored : 93.55 % Rotamer: Outliers : 4.95 % Allowed : 22.85 % Favored : 72.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.54 (0.15), residues: 3165 helix: 1.00 (0.16), residues: 1068 sheet: -0.77 (0.27), residues: 370 loop : -1.16 (0.15), residues: 1727 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP J1020 HIS 0.005 0.001 HIS I 447 PHE 0.026 0.002 PHE J 35 TYR 0.025 0.002 TYR H 185 ARG 0.009 0.001 ARG H 150 Details of bonding type rmsd hydrogen bonds : bond 0.03845 ( 1044) hydrogen bonds : angle 4.61263 ( 2885) metal coordination : bond 0.01398 ( 8) metal coordination : angle 7.85163 ( 12) covalent geometry : bond 0.00538 (26420) covalent geometry : angle 0.70213 (35898) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 533 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 134 poor density : 399 time to evaluate : 2.930 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: symmetry clash 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: symmetry clash 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: G 33 ARG cc_start: 0.7565 (tpp80) cc_final: 0.7138 (tpt90) REVERT: G 51 MET cc_start: 0.7563 (mmm) cc_final: 0.7286 (mmm) REVERT: G 104 LYS cc_start: 0.8162 (tppt) cc_final: 0.7858 (tppp) REVERT: G 130 ILE cc_start: 0.9020 (mp) cc_final: 0.8692 (mt) REVERT: G 218 ARG cc_start: 0.7460 (mtp-110) cc_final: 0.7003 (mtp-110) REVERT: H 14 VAL cc_start: 0.7089 (OUTLIER) cc_final: 0.6703 (m) REVERT: H 86 LYS cc_start: 0.7791 (mmtt) cc_final: 0.7574 (mmtt) REVERT: I 197 ARG cc_start: 0.7872 (ptm160) cc_final: 0.7515 (mtm-85) REVERT: I 284 LEU cc_start: 0.6042 (OUTLIER) cc_final: 0.5682 (mm) REVERT: I 476 LYS cc_start: 0.7902 (tptt) cc_final: 0.7612 (tptt) REVERT: I 697 LYS cc_start: 0.7138 (OUTLIER) cc_final: 0.6803 (ttpp) REVERT: I 1203 ASP cc_start: 0.6209 (t0) cc_final: 0.5817 (t0) REVERT: I 1214 ASP cc_start: 0.8572 (t0) cc_final: 0.8222 (t0) REVERT: J 33 TRP cc_start: 0.7326 (m-10) cc_final: 0.7038 (m-10) REVERT: J 102 MET cc_start: 0.5945 (ttp) cc_final: 0.5719 (ttp) REVERT: J 382 TYR cc_start: 0.7919 (m-10) cc_final: 0.7140 (m-10) REVERT: J 466 MET cc_start: 0.7858 (mtp) cc_final: 0.7456 (mtm) REVERT: J 713 GLU cc_start: 0.6619 (mp0) cc_final: 0.6285 (mp0) REVERT: J 725 MET cc_start: 0.8997 (mtm) cc_final: 0.8783 (mtm) REVERT: J 754 ILE cc_start: 0.8518 (mp) cc_final: 0.8196 (mt) REVERT: J 902 ASP cc_start: 0.7522 (t0) cc_final: 0.6613 (t0) REVERT: J 913 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.6760 (mt-10) REVERT: J 1040 MET cc_start: 0.4232 (ttm) cc_final: 0.1760 (mtm) outliers start: 134 outliers final: 101 residues processed: 493 average time/residue: 0.4256 time to fit residues: 317.7704 Evaluate side-chains 489 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 384 time to evaluate : 2.756 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 SER Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 75 GLN Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 16 ILE Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 50 SER Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 121 GLU Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 163 LYS Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 210 LEU Chi-restraints excluded: chain I residue 284 LEU Chi-restraints excluded: chain I residue 377 THR Chi-restraints excluded: chain I residue 417 SER Chi-restraints excluded: chain I residue 437 ASN Chi-restraints excluded: chain I residue 442 VAL Chi-restraints excluded: chain I residue 456 VAL Chi-restraints excluded: chain I residue 498 ILE Chi-restraints excluded: chain I residue 525 THR Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain I residue 554 HIS Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 607 SER Chi-restraints excluded: chain I residue 630 VAL Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 657 THR Chi-restraints excluded: chain I residue 697 LYS Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 772 SER Chi-restraints excluded: chain I residue 822 VAL Chi-restraints excluded: chain I residue 835 GLU Chi-restraints excluded: chain I residue 884 VAL Chi-restraints excluded: chain I residue 933 VAL Chi-restraints excluded: chain I residue 953 LEU Chi-restraints excluded: chain I residue 1064 ASP Chi-restraints excluded: chain I residue 1096 ILE Chi-restraints excluded: chain I residue 1128 ILE Chi-restraints excluded: chain I residue 1169 VAL Chi-restraints excluded: chain I residue 1216 ARG Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1248 THR Chi-restraints excluded: chain I residue 1255 THR Chi-restraints excluded: chain I residue 1315 MET Chi-restraints excluded: chain I residue 1319 MET Chi-restraints excluded: chain I residue 1332 SER Chi-restraints excluded: chain J residue 97 VAL Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 242 LEU Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 345 LYS Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 407 VAL Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 453 VAL Chi-restraints excluded: chain J residue 490 ILE Chi-restraints excluded: chain J residue 503 SER Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 525 MET Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 627 THR Chi-restraints excluded: chain J residue 635 SER Chi-restraints excluded: chain J residue 639 VAL Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 760 THR Chi-restraints excluded: chain J residue 774 ILE Chi-restraints excluded: chain J residue 776 THR Chi-restraints excluded: chain J residue 801 VAL Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 843 VAL Chi-restraints excluded: chain J residue 865 HIS Chi-restraints excluded: chain J residue 872 LEU Chi-restraints excluded: chain J residue 885 VAL Chi-restraints excluded: chain J residue 892 PHE Chi-restraints excluded: chain J residue 913 GLU Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1024 THR Chi-restraints excluded: chain J residue 1135 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1221 LEU Chi-restraints excluded: chain J residue 1237 VAL Chi-restraints excluded: chain J residue 1261 LEU Chi-restraints excluded: chain J residue 1280 VAL Chi-restraints excluded: chain J residue 1283 SER Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1309 ILE Chi-restraints excluded: chain J residue 1310 THR Chi-restraints excluded: chain J residue 1314 LEU Chi-restraints excluded: chain J residue 1316 THR Chi-restraints excluded: chain J residue 1349 GLU Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1356 LEU Chi-restraints excluded: chain K residue 47 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 25 optimal weight: 0.9990 chunk 13 optimal weight: 10.0000 chunk 24 optimal weight: 2.9990 chunk 70 optimal weight: 50.0000 chunk 235 optimal weight: 0.9990 chunk 97 optimal weight: 0.5980 chunk 9 optimal weight: 2.9990 chunk 252 optimal weight: 1.9990 chunk 2 optimal weight: 0.9990 chunk 168 optimal weight: 0.0970 chunk 170 optimal weight: 0.9980 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 147 GLN G 227 GLN H 41 ASN I 437 ASN ** I 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 725 GLN I1136 GLN ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 365 GLN J 560 ASN ** J 665 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4646 r_free = 0.4646 target = 0.244087 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4201 r_free = 0.4201 target = 0.194772 restraints weight = 30114.230| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.4220 r_free = 0.4220 target = 0.198833 restraints weight = 59788.572| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4229 r_free = 0.4229 target = 0.200380 restraints weight = 28761.798| |-----------------------------------------------------------------------------| r_work (final): 0.4173 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6993 moved from start: 0.3478 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 26428 Z= 0.138 Angle : 0.683 15.018 35910 Z= 0.342 Chirality : 0.043 0.213 4098 Planarity : 0.005 0.064 4527 Dihedral : 13.406 132.103 4101 Min Nonbonded Distance : 1.994 Molprobity Statistics. All-atom Clashscore : 10.41 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.87 % Favored : 95.04 % Rotamer: Outliers : 3.58 % Allowed : 24.77 % Favored : 71.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.40 (0.15), residues: 3165 helix: 1.15 (0.16), residues: 1049 sheet: -0.82 (0.27), residues: 383 loop : -1.04 (0.15), residues: 1733 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP J1020 HIS 0.004 0.001 HIS I1023 PHE 0.030 0.001 PHE J 35 TYR 0.028 0.001 TYR H 185 ARG 0.010 0.001 ARG I 378 Details of bonding type rmsd hydrogen bonds : bond 0.03503 ( 1044) hydrogen bonds : angle 4.49999 ( 2885) metal coordination : bond 0.00800 ( 8) metal coordination : angle 6.40099 ( 12) covalent geometry : bond 0.00325 (26420) covalent geometry : angle 0.67337 (35898) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 487 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 390 time to evaluate : 2.801 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: symmetry clash 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 141 SER cc_start: 0.8094 (t) cc_final: 0.7862 (m) REVERT: G 218 ARG cc_start: 0.7528 (mtp-110) cc_final: 0.7085 (mtp-110) REVERT: H 41 ASN cc_start: 0.8219 (OUTLIER) cc_final: 0.7859 (t0) REVERT: H 84 ASN cc_start: 0.8392 (m-40) cc_final: 0.8168 (t0) REVERT: I 197 ARG cc_start: 0.7796 (ptm160) cc_final: 0.7219 (mmm-85) REVERT: I 284 LEU cc_start: 0.6252 (OUTLIER) cc_final: 0.5818 (mm) REVERT: I 448 LEU cc_start: 0.8053 (mt) cc_final: 0.7721 (mt) REVERT: I 476 LYS cc_start: 0.8023 (tptt) cc_final: 0.7807 (tptt) REVERT: I 697 LYS cc_start: 0.6924 (OUTLIER) cc_final: 0.6569 (ttpp) REVERT: I 781 ASP cc_start: 0.7199 (OUTLIER) cc_final: 0.6595 (m-30) REVERT: I 1214 ASP cc_start: 0.8625 (t0) cc_final: 0.8307 (t0) REVERT: J 382 TYR cc_start: 0.7803 (m-10) cc_final: 0.7033 (m-10) REVERT: J 405 GLU cc_start: 0.7566 (tt0) cc_final: 0.7308 (tt0) REVERT: J 713 GLU cc_start: 0.6650 (mp0) cc_final: 0.6284 (mp0) REVERT: J 902 ASP cc_start: 0.7503 (t0) cc_final: 0.6493 (t0) REVERT: J 913 GLU cc_start: 0.7214 (OUTLIER) cc_final: 0.6742 (mt-10) REVERT: J 992 LYS cc_start: 0.8118 (tppt) cc_final: 0.7563 (mmtm) REVERT: J 1040 MET cc_start: 0.4358 (ttm) cc_final: 0.1756 (mtm) REVERT: J 1292 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8202 (mp) outliers start: 97 outliers final: 74 residues processed: 463 average time/residue: 0.4200 time to fit residues: 294.8932 Evaluate side-chains 453 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 373 time to evaluate : 2.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 234 LEU Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 16 ILE Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 41 ASN Chi-restraints excluded: chain H residue 50 SER Chi-restraints excluded: chain H residue 51 MET Chi-restraints excluded: chain H residue 59 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 210 LEU Chi-restraints excluded: chain I residue 284 LEU Chi-restraints excluded: chain I residue 377 THR Chi-restraints excluded: chain I residue 417 SER Chi-restraints excluded: chain I residue 437 ASN Chi-restraints excluded: chain I residue 442 VAL Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain I residue 554 HIS Chi-restraints excluded: chain I residue 607 SER Chi-restraints excluded: chain I residue 630 VAL Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 697 LYS Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 781 ASP Chi-restraints excluded: chain I residue 835 GLU Chi-restraints excluded: chain I residue 884 VAL Chi-restraints excluded: chain I residue 933 VAL Chi-restraints excluded: chain I residue 953 LEU Chi-restraints excluded: chain I residue 1056 VAL Chi-restraints excluded: chain I residue 1096 ILE Chi-restraints excluded: chain I residue 1216 ARG Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1248 THR Chi-restraints excluded: chain I residue 1255 THR Chi-restraints excluded: chain I residue 1315 MET Chi-restraints excluded: chain I residue 1332 SER Chi-restraints excluded: chain J residue 97 VAL Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 345 LYS Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 407 VAL Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 453 VAL Chi-restraints excluded: chain J residue 503 SER Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 544 LEU Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 627 THR Chi-restraints excluded: chain J residue 635 SER Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 760 THR Chi-restraints excluded: chain J residue 774 ILE Chi-restraints excluded: chain J residue 776 THR Chi-restraints excluded: chain J residue 865 HIS Chi-restraints excluded: chain J residue 872 LEU Chi-restraints excluded: chain J residue 885 VAL Chi-restraints excluded: chain J residue 913 GLU Chi-restraints excluded: chain J residue 1024 THR Chi-restraints excluded: chain J residue 1135 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1221 LEU Chi-restraints excluded: chain J residue 1261 LEU Chi-restraints excluded: chain J residue 1280 VAL Chi-restraints excluded: chain J residue 1292 LEU Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1309 ILE Chi-restraints excluded: chain J residue 1310 THR Chi-restraints excluded: chain J residue 1314 LEU Chi-restraints excluded: chain J residue 1316 THR Chi-restraints excluded: chain J residue 1356 LEU Chi-restraints excluded: chain K residue 47 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 117 optimal weight: 8.9990 chunk 228 optimal weight: 2.9990 chunk 161 optimal weight: 0.0770 chunk 41 optimal weight: 7.9990 chunk 64 optimal weight: 2.9990 chunk 0 optimal weight: 6.9990 chunk 238 optimal weight: 2.9990 chunk 131 optimal weight: 0.6980 chunk 34 optimal weight: 5.9990 chunk 116 optimal weight: 7.9990 chunk 88 optimal weight: 2.9990 overall best weight: 1.9544 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 147 GLN H 41 ASN ** I 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 365 GLN ** K 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4662 r_free = 0.4662 target = 0.245392 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.198409 restraints weight = 30147.615| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.4246 r_free = 0.4246 target = 0.201617 restraints weight = 64686.061| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4251 r_free = 0.4251 target = 0.202593 restraints weight = 32068.039| |-----------------------------------------------------------------------------| r_work (final): 0.4154 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7036 moved from start: 0.3556 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 26428 Z= 0.204 Angle : 0.722 15.010 35910 Z= 0.362 Chirality : 0.045 0.260 4098 Planarity : 0.005 0.080 4527 Dihedral : 13.479 131.563 4101 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 11.04 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.94 % Favored : 93.90 % Rotamer: Outliers : 3.51 % Allowed : 24.73 % Favored : 71.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.47 (0.15), residues: 3165 helix: 1.06 (0.16), residues: 1059 sheet: -0.77 (0.27), residues: 371 loop : -1.08 (0.15), residues: 1735 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP J1020 HIS 0.006 0.001 HIS I 343 PHE 0.013 0.001 PHE G 35 TYR 0.030 0.002 TYR I1229 ARG 0.016 0.001 ARG I 371 Details of bonding type rmsd hydrogen bonds : bond 0.03768 ( 1044) hydrogen bonds : angle 4.58757 ( 2885) metal coordination : bond 0.01083 ( 8) metal coordination : angle 6.05592 ( 12) covalent geometry : bond 0.00487 (26420) covalent geometry : angle 0.71340 (35898) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 471 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 95 poor density : 376 time to evaluate : 2.802 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: symmetry clash 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 51 MET cc_start: 0.7479 (mmm) cc_final: 0.7020 (mmm) REVERT: G 104 LYS cc_start: 0.8147 (tppt) cc_final: 0.7602 (tppp) REVERT: G 114 ASP cc_start: 0.6933 (m-30) cc_final: 0.6347 (m-30) REVERT: G 130 ILE cc_start: 0.8987 (mp) cc_final: 0.8661 (mt) REVERT: H 84 ASN cc_start: 0.8288 (m-40) cc_final: 0.8015 (t0) REVERT: I 130 MET cc_start: 0.7699 (ttm) cc_final: 0.7454 (ttm) REVERT: I 187 GLU cc_start: 0.7510 (pt0) cc_final: 0.7250 (pt0) REVERT: I 284 LEU cc_start: 0.6022 (OUTLIER) cc_final: 0.5667 (mm) REVERT: I 476 LYS cc_start: 0.7889 (tptt) cc_final: 0.7646 (tptt) REVERT: I 697 LYS cc_start: 0.7095 (OUTLIER) cc_final: 0.6717 (ttpp) REVERT: I 1214 ASP cc_start: 0.8612 (t0) cc_final: 0.8298 (t0) REVERT: J 382 TYR cc_start: 0.7898 (m-10) cc_final: 0.7126 (m-10) REVERT: J 405 GLU cc_start: 0.7574 (tt0) cc_final: 0.7366 (tt0) REVERT: J 644 MET cc_start: 0.7033 (mpp) cc_final: 0.6818 (mpp) REVERT: J 713 GLU cc_start: 0.6579 (mp0) cc_final: 0.6228 (mp0) REVERT: J 754 ILE cc_start: 0.8513 (mp) cc_final: 0.8188 (mt) REVERT: J 902 ASP cc_start: 0.7579 (t0) cc_final: 0.6652 (t0) REVERT: J 913 GLU cc_start: 0.7404 (OUTLIER) cc_final: 0.6764 (mt-10) REVERT: J 992 LYS cc_start: 0.8067 (tppt) cc_final: 0.7582 (mmtm) REVERT: J 1040 MET cc_start: 0.4307 (ttm) cc_final: 0.1785 (mtm) REVERT: J 1146 GLU cc_start: 0.7463 (OUTLIER) cc_final: 0.7120 (tp30) REVERT: J 1197 ASN cc_start: 0.7075 (t0) cc_final: 0.6551 (m110) REVERT: J 1292 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.8074 (mp) outliers start: 95 outliers final: 80 residues processed: 449 average time/residue: 0.4044 time to fit residues: 277.2070 Evaluate side-chains 447 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 362 time to evaluate : 2.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 49 SER Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 201 LEU Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 16 ILE Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 41 ASN Chi-restraints excluded: chain H residue 50 SER Chi-restraints excluded: chain H residue 51 MET Chi-restraints excluded: chain H residue 59 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 210 LEU Chi-restraints excluded: chain I residue 284 LEU Chi-restraints excluded: chain I residue 377 THR Chi-restraints excluded: chain I residue 417 SER Chi-restraints excluded: chain I residue 442 VAL Chi-restraints excluded: chain I residue 525 THR Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain I residue 554 HIS Chi-restraints excluded: chain I residue 607 SER Chi-restraints excluded: chain I residue 630 VAL Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 697 LYS Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 835 GLU Chi-restraints excluded: chain I residue 884 VAL Chi-restraints excluded: chain I residue 933 VAL Chi-restraints excluded: chain I residue 953 LEU Chi-restraints excluded: chain I residue 1056 VAL Chi-restraints excluded: chain I residue 1216 ARG Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1243 MET Chi-restraints excluded: chain I residue 1248 THR Chi-restraints excluded: chain I residue 1255 THR Chi-restraints excluded: chain I residue 1315 MET Chi-restraints excluded: chain I residue 1332 SER Chi-restraints excluded: chain J residue 97 VAL Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 345 LYS Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 407 VAL Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 453 VAL Chi-restraints excluded: chain J residue 503 SER Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 544 LEU Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 627 THR Chi-restraints excluded: chain J residue 635 SER Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 760 THR Chi-restraints excluded: chain J residue 774 ILE Chi-restraints excluded: chain J residue 776 THR Chi-restraints excluded: chain J residue 843 VAL Chi-restraints excluded: chain J residue 865 HIS Chi-restraints excluded: chain J residue 872 LEU Chi-restraints excluded: chain J residue 885 VAL Chi-restraints excluded: chain J residue 913 GLU Chi-restraints excluded: chain J residue 1135 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1221 LEU Chi-restraints excluded: chain J residue 1237 VAL Chi-restraints excluded: chain J residue 1257 VAL Chi-restraints excluded: chain J residue 1261 LEU Chi-restraints excluded: chain J residue 1280 VAL Chi-restraints excluded: chain J residue 1283 SER Chi-restraints excluded: chain J residue 1292 LEU Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1309 ILE Chi-restraints excluded: chain J residue 1310 THR Chi-restraints excluded: chain J residue 1314 LEU Chi-restraints excluded: chain J residue 1316 THR Chi-restraints excluded: chain J residue 1356 LEU Chi-restraints excluded: chain K residue 47 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 222 optimal weight: 0.6980 chunk 129 optimal weight: 4.9990 chunk 163 optimal weight: 0.0670 chunk 16 optimal weight: 6.9990 chunk 8 optimal weight: 0.5980 chunk 95 optimal weight: 0.9980 chunk 66 optimal weight: 0.8980 chunk 294 optimal weight: 3.9990 chunk 249 optimal weight: 3.9990 chunk 192 optimal weight: 8.9990 chunk 304 optimal weight: 0.9990 overall best weight: 0.6518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 147 GLN H 41 ASN ** I 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 725 GLN I 932 GLN ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 365 GLN ** J 665 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4698 r_free = 0.4698 target = 0.249636 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4312 r_free = 0.4312 target = 0.206116 restraints weight = 30032.790| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.4333 r_free = 0.4333 target = 0.210877 restraints weight = 57775.376| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.4298 r_free = 0.4298 target = 0.207110 restraints weight = 25515.545| |-----------------------------------------------------------------------------| r_work (final): 0.4207 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6962 moved from start: 0.3715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 26428 Z= 0.133 Angle : 0.695 15.346 35910 Z= 0.348 Chirality : 0.044 0.240 4098 Planarity : 0.004 0.062 4527 Dihedral : 13.479 131.554 4101 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 10.54 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.71 % Favored : 95.20 % Rotamer: Outliers : 2.92 % Allowed : 25.47 % Favored : 71.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.33 (0.15), residues: 3165 helix: 1.10 (0.16), residues: 1066 sheet: -0.65 (0.27), residues: 394 loop : -0.97 (0.15), residues: 1705 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP J1020 HIS 0.005 0.001 HIS J1252 PHE 0.011 0.001 PHE G 8 TYR 0.028 0.001 TYR H 185 ARG 0.011 0.001 ARG H 150 Details of bonding type rmsd hydrogen bonds : bond 0.03485 ( 1044) hydrogen bonds : angle 4.50013 ( 2885) metal coordination : bond 0.00698 ( 8) metal coordination : angle 4.88046 ( 12) covalent geometry : bond 0.00311 (26420) covalent geometry : angle 0.68948 (35898) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6330 Ramachandran restraints generated. 3165 Oldfield, 0 Emsley, 3165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 472 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 393 time to evaluate : 2.680 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: symmetry clash 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 51 MET cc_start: 0.7476 (mmm) cc_final: 0.7193 (mmm) REVERT: H 41 ASN cc_start: 0.8030 (OUTLIER) cc_final: 0.7746 (t0) REVERT: I 197 ARG cc_start: 0.7645 (ptm160) cc_final: 0.7198 (mmm-85) REVERT: I 284 LEU cc_start: 0.5846 (OUTLIER) cc_final: 0.5539 (mm) REVERT: I 448 LEU cc_start: 0.8058 (mt) cc_final: 0.7712 (mt) REVERT: I 476 LYS cc_start: 0.7761 (tptt) cc_final: 0.7542 (tptt) REVERT: I 697 LYS cc_start: 0.6989 (OUTLIER) cc_final: 0.6614 (ttpp) REVERT: I 1161 LEU cc_start: 0.7547 (mt) cc_final: 0.7072 (mt) REVERT: I 1214 ASP cc_start: 0.8408 (t0) cc_final: 0.8102 (t0) REVERT: J 382 TYR cc_start: 0.7865 (m-10) cc_final: 0.7080 (m-10) REVERT: J 403 ARG cc_start: 0.7722 (tmm160) cc_final: 0.7119 (tmm-80) REVERT: J 713 GLU cc_start: 0.6465 (mp0) cc_final: 0.6140 (mp0) REVERT: J 902 ASP cc_start: 0.7464 (t0) cc_final: 0.6488 (t0) REVERT: J 913 GLU cc_start: 0.7071 (OUTLIER) cc_final: 0.6672 (mt-10) REVERT: J 992 LYS cc_start: 0.8014 (tppt) cc_final: 0.7547 (mmtm) REVERT: J 1040 MET cc_start: 0.4066 (ttm) cc_final: 0.1585 (mtm) REVERT: J 1146 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.6912 (tp30) REVERT: J 1292 LEU cc_start: 0.8231 (OUTLIER) cc_final: 0.7962 (mp) REVERT: K 31 GLN cc_start: 0.5987 (tm-30) cc_final: 0.5716 (tm-30) outliers start: 79 outliers final: 64 residues processed: 452 average time/residue: 0.4243 time to fit residues: 292.0190 Evaluate side-chains 450 residues out of total 2709 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 380 time to evaluate : 2.775 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 SER Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 201 LEU Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 16 ILE Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 29 GLU Chi-restraints excluded: chain H residue 41 ASN Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 210 LEU Chi-restraints excluded: chain I residue 284 LEU Chi-restraints excluded: chain I residue 377 THR Chi-restraints excluded: chain I residue 417 SER Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain I residue 554 HIS Chi-restraints excluded: chain I residue 607 SER Chi-restraints excluded: chain I residue 630 VAL Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 697 LYS Chi-restraints excluded: chain I residue 835 GLU Chi-restraints excluded: chain I residue 884 VAL Chi-restraints excluded: chain I residue 953 LEU Chi-restraints excluded: chain I residue 1056 VAL Chi-restraints excluded: chain I residue 1096 ILE Chi-restraints excluded: chain I residue 1169 VAL Chi-restraints excluded: chain I residue 1216 ARG Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1248 THR Chi-restraints excluded: chain I residue 1255 THR Chi-restraints excluded: chain I residue 1315 MET Chi-restraints excluded: chain I residue 1332 SER Chi-restraints excluded: chain J residue 97 VAL Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain J residue 345 LYS Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 453 VAL Chi-restraints excluded: chain J residue 503 SER Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 525 MET Chi-restraints excluded: chain J residue 544 LEU Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 627 THR Chi-restraints excluded: chain J residue 635 SER Chi-restraints excluded: chain J residue 728 SER Chi-restraints excluded: chain J residue 746 LEU Chi-restraints excluded: chain J residue 760 THR Chi-restraints excluded: chain J residue 774 ILE Chi-restraints excluded: chain J residue 776 THR Chi-restraints excluded: chain J residue 865 HIS Chi-restraints excluded: chain J residue 885 VAL Chi-restraints excluded: chain J residue 913 GLU Chi-restraints excluded: chain J residue 1135 THR Chi-restraints excluded: chain J residue 1146 GLU Chi-restraints excluded: chain J residue 1261 LEU Chi-restraints excluded: chain J residue 1280 VAL Chi-restraints excluded: chain J residue 1292 LEU Chi-restraints excluded: chain J residue 1306 LEU Chi-restraints excluded: chain J residue 1309 ILE Chi-restraints excluded: chain J residue 1310 THR Chi-restraints excluded: chain J residue 1314 LEU Chi-restraints excluded: chain J residue 1316 THR Chi-restraints excluded: chain J residue 1356 LEU Chi-restraints excluded: chain K residue 47 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 321 random chunks: chunk 277 optimal weight: 20.0000 chunk 63 optimal weight: 1.9990 chunk 112 optimal weight: 0.7980 chunk 26 optimal weight: 1.9990 chunk 217 optimal weight: 0.5980 chunk 144 optimal weight: 40.0000 chunk 150 optimal weight: 1.9990 chunk 105 optimal weight: 5.9990 chunk 180 optimal weight: 30.0000 chunk 43 optimal weight: 0.7980 chunk 16 optimal weight: 7.9990 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 147 GLN H 41 ASN ** H 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 437 ASN ** I 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4687 r_free = 0.4687 target = 0.248234 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4263 r_free = 0.4263 target = 0.201110 restraints weight = 30105.526| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.4269 r_free = 0.4269 target = 0.203616 restraints weight = 64902.251| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4277 r_free = 0.4277 target = 0.204981 restraints weight = 35820.004| |-----------------------------------------------------------------------------| r_work (final): 0.4179 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7001 moved from start: 0.3808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 26428 Z= 0.160 Angle : 0.713 14.960 35910 Z= 0.359 Chirality : 0.044 0.233 4098 Planarity : 0.005 0.089 4527 Dihedral : 13.529 130.964 4101 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 10.87 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.59 % Favored : 94.31 % Rotamer: Outliers : 2.88 % Allowed : 26.06 % Favored : 71.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.55 % Cis-general : 0.03 % 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: -0.38 (0.15), residues: 3165 helix: 1.08 (0.16), residues: 1065 sheet: -0.77 (0.27), residues: 389 loop : -0.99 (0.15), residues: 1711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP J 33 HIS 0.004 0.001 HIS J 430 PHE 0.026 0.001 PHE G 35 TYR 0.028 0.001 TYR H 185 ARG 0.024 0.001 ARG I 371 Details of bonding type rmsd hydrogen bonds : bond 0.03557 ( 1044) hydrogen bonds : angle 4.52568 ( 2885) metal coordination : bond 0.00845 ( 8) metal coordination : angle 4.88640 ( 12) covalent geometry : bond 0.00382 (26420) covalent geometry : angle 0.70775 (35898) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8519.47 seconds wall clock time: 149 minutes 47.76 seconds (8987.76 seconds total)