Starting phenix.real_space_refine on Thu Nov 20 03:27:46 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7n4e_24148/11_2025/7n4e_24148_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/7n4e_24148/11_2025/7n4e_24148.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7n4e_24148/11_2025/7n4e_24148.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7n4e_24148/11_2025/7n4e_24148.map" model { file = "/net/cci-nas-00/data/ceres_data/7n4e_24148/11_2025/7n4e_24148_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7n4e_24148/11_2025/7n4e_24148_neut.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 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 89 5.49 5 Mg 1 5.21 5 S 125 5.16 5 C 18412 2.51 5 N 5284 2.21 5 O 5909 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 72 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5881/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 29822 Number of models: 1 Model: "" Number of chains: 10 Chain: "1" Number of atoms: 785 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 785 Classifications: {'DNA': 38} Link IDs: {'rna3p': 37} Chain breaks: 1 Chain: "2" Number of atoms: 830 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 830 Classifications: {'DNA': 41} Link IDs: {'rna3p': 40} Chain breaks: 1 Chain: "A" Number of atoms: 1786 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1786 Classifications: {'peptide': 230} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 220} Chain: "B" Number of atoms: 1767 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1767 Classifications: {'peptide': 228} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 218} Chain: "C" Number of atoms: 10568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1340, 10568 Classifications: {'peptide': 1340} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 55, 'TRANS': 1283} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "D" Number of atoms: 10319 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1327, 10319 Classifications: {'peptide': 1327} Link IDs: {'PCIS': 2, 'PTRANS': 53, 'TRANS': 1271} Chain breaks: 2 Chain: "E" Number of atoms: 600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 600 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 2, 'TRANS': 72} Chain: "F" Number of atoms: 2943 Number of conformers: 1 Conformer: "" Number of residues, atoms: 359, 2943 Classifications: {'peptide': 359} Link IDs: {'PTRANS': 9, 'TRANS': 349} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 221 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 221 Classifications: {'RNA': 10} Modifications used: {'rna2p_pyr': 1, 'rna3p_pur': 8, 'rna3p_pyr': 1} Link IDs: {'rna2p': 1, 'rna3p': 8} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 1, ' ZN': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 16208 SG CYS D 72 98.609 126.868 120.725 1.00 98.14 S ATOM 22665 SG CYS D 898 103.092 62.630 90.623 1.00 47.28 S Time building chain proxies: 6.64, per 1000 atoms: 0.22 Number of scatterers: 29822 At special positions: 0 Unit cell: (144.48, 159.6, 198.24, 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 125 16.00 P 89 15.00 Mg 1 11.99 O 5909 8.00 N 5284 7.00 C 18412 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: 2.95 Conformation dependent library (CDL) restraints added in 1.4 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D1501 " pdb="ZN ZN D1501 " - pdb=" SG CYS D 72 " pdb=" ZN D1502 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 898 " 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6598 Finding SS restraints... Secondary structure from input PDB file: 127 helices and 45 sheets defined 43.4% alpha, 14.7% beta 26 base pairs and 49 stacking pairs defined. Time for finding SS restraints: 3.77 Creating SS restraints... Processing helix chain 'A' and resid 35 through 51 removed outlier: 3.892A pdb=" N MET A 51 " --> pdb=" O LEU A 47 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 87 removed outlier: 4.055A pdb=" N GLY A 87 " --> pdb=" O LEU A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 115 No H-bonds generated for 'chain 'A' and resid 113 through 115' Processing helix chain 'A' and resid 154 through 162 removed outlier: 3.853A pdb=" N ARG A 158 " --> pdb=" O PRO A 154 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLU A 162 " --> pdb=" O ARG A 158 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 234 removed outlier: 3.728A pdb=" N ALA A 230 " --> pdb=" O GLU A 226 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N PHE A 231 " --> pdb=" O GLN A 227 " (cutoff:3.500A) Processing helix chain 'B' and resid 35 through 51 removed outlier: 3.892A pdb=" N MET B 51 " --> pdb=" O LEU B 47 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 87 removed outlier: 4.056A pdb=" N GLY B 87 " --> pdb=" O LEU B 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 113 through 115 No H-bonds generated for 'chain 'B' and resid 113 through 115' Processing helix chain 'B' and resid 154 through 162 removed outlier: 3.854A pdb=" N ARG B 158 " --> pdb=" O PRO B 154 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLU B 162 " --> pdb=" O ARG B 158 " (cutoff:3.500A) Processing helix chain 'B' and resid 212 through 233 removed outlier: 3.728A pdb=" N ALA B 230 " --> pdb=" O GLU B 226 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N PHE B 231 " --> pdb=" O GLN B 227 " (cutoff:3.500A) Processing helix chain 'C' and resid 28 through 40 removed outlier: 3.704A pdb=" N LEU C 32 " --> pdb=" O LEU C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 48 through 57 Processing helix chain 'C' and resid 81 through 89 Processing helix chain 'C' and resid 206 through 213 removed outlier: 3.764A pdb=" N LEU C 210 " --> pdb=" O ALA C 206 " (cutoff:3.500A) Processing helix chain 'C' and resid 216 through 225 Processing helix chain 'C' and resid 270 through 281 Processing helix chain 'C' and resid 318 through 329 Processing helix chain 'C' and resid 346 through 354 Processing helix chain 'C' and resid 358 through 371 Processing helix chain 'C' and resid 377 through 390 removed outlier: 3.992A pdb=" N PHE C 389 " --> pdb=" O PHE C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 400 through 409 Processing helix chain 'C' and resid 421 through 438 Processing helix chain 'C' and resid 455 through 480 Processing helix chain 'C' and resid 488 through 492 removed outlier: 3.861A pdb=" N MET C 492 " --> pdb=" O PRO C 489 " (cutoff:3.500A) Processing helix chain 'C' and resid 495 through 508 Processing helix chain 'C' and resid 519 through 528 Processing helix chain 'C' and resid 544 through 549 removed outlier: 3.724A pdb=" N ARG C 548 " --> pdb=" O GLY C 544 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ASP C 549 " --> pdb=" O PHE C 545 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 544 through 549' Processing helix chain 'C' and resid 551 through 555 removed outlier: 3.645A pdb=" N TYR C 555 " --> pdb=" O PRO C 552 " (cutoff:3.500A) Processing helix chain 'C' and resid 607 through 612 removed outlier: 3.919A pdb=" N GLY C 612 " --> pdb=" O ALA C 608 " (cutoff:3.500A) Processing helix chain 'C' and resid 664 through 668 removed outlier: 3.671A pdb=" N ILE C 668 " --> pdb=" O ALA C 665 " (cutoff:3.500A) Processing helix chain 'C' and resid 675 through 686 Processing helix chain 'C' and resid 687 through 689 No H-bonds generated for 'chain 'C' and resid 687 through 689' Processing helix chain 'C' and resid 704 through 712 Processing helix chain 'C' and resid 820 through 825 Processing helix chain 'C' and resid 896 through 902 removed outlier: 4.123A pdb=" N LEU C 902 " --> pdb=" O GLU C 898 " (cutoff:3.500A) Processing helix chain 'C' and resid 903 through 905 No H-bonds generated for 'chain 'C' and resid 903 through 905' Processing helix chain 'C' and resid 942 through 983 Processing helix chain 'C' and resid 986 through 991 removed outlier: 3.986A pdb=" N ASP C 990 " --> pdb=" O ALA C 986 " (cutoff:3.500A) Processing helix chain 'C' and resid 1005 through 1038 Processing helix chain 'C' and resid 1081 through 1085 Processing helix chain 'C' and resid 1101 through 1107 removed outlier: 3.995A pdb=" N SER C1105 " --> pdb=" O LEU C1101 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ARG C1106 " --> pdb=" O GLY C1102 " (cutoff:3.500A) Processing helix chain 'C' and resid 1109 through 1135 Processing helix chain 'C' and resid 1138 through 1150 Processing helix chain 'C' and resid 1165 through 1177 Processing helix chain 'C' and resid 1191 through 1202 Processing helix chain 'C' and resid 1238 through 1243 Processing helix chain 'C' and resid 1271 through 1282 Processing helix chain 'C' and resid 1283 through 1292 removed outlier: 3.614A pdb=" N LEU C1287 " --> pdb=" O ALA C1283 " (cutoff:3.500A) Processing helix chain 'C' and resid 1297 through 1310 Processing helix chain 'C' and resid 1320 through 1333 removed outlier: 3.650A pdb=" N ASN C1324 " --> pdb=" O PRO C1320 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 33 Processing helix chain 'D' and resid 58 through 63 Processing helix chain 'D' and resid 94 through 100 Processing helix chain 'D' and resid 114 through 119 removed outlier: 3.634A pdb=" N SER D 119 " --> pdb=" O TRP D 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 124 through 129 Processing helix chain 'D' and resid 131 through 140 Processing helix chain 'D' and resid 161 through 172 Processing helix chain 'D' and resid 181 through 192 Processing helix chain 'D' and resid 193 through 205 Processing helix chain 'D' and resid 210 through 231 Processing helix chain 'D' and resid 233 through 236 Processing helix chain 'D' and resid 246 through 250 Processing helix chain 'D' and resid 263 through 286 removed outlier: 3.903A pdb=" N ASP D 267 " --> pdb=" O SER D 263 " (cutoff:3.500A) Processing helix chain 'D' and resid 288 through 308 Processing helix chain 'D' and resid 326 through 332 Processing helix chain 'D' and resid 336 through 342 removed outlier: 3.608A pdb=" N LEU D 342 " --> pdb=" O PHE D 338 " (cutoff:3.500A) Processing helix chain 'D' and resid 370 through 377 Processing helix chain 'D' and resid 377 through 389 Processing helix chain 'D' and resid 393 through 404 Processing helix chain 'D' and resid 405 through 417 removed outlier: 3.537A pdb=" N ARG D 417 " --> pdb=" O ASP D 413 " (cutoff:3.500A) Processing helix chain 'D' and resid 430 through 432 No H-bonds generated for 'chain 'D' and resid 430 through 432' Processing helix chain 'D' and resid 450 through 452 No H-bonds generated for 'chain 'D' and resid 450 through 452' Processing helix chain 'D' and resid 453 through 458 Processing helix chain 'D' and resid 473 through 483 Processing helix chain 'D' and resid 505 through 515 Processing helix chain 'D' and resid 529 through 540 Processing helix chain 'D' and resid 574 through 581 removed outlier: 3.744A pdb=" N MET D 581 " --> pdb=" O ALA D 577 " (cutoff:3.500A) Processing helix chain 'D' and resid 588 through 592 removed outlier: 3.591A pdb=" N ILE D 591 " --> pdb=" O PRO D 588 " (cutoff:3.500A) Processing helix chain 'D' and resid 597 through 612 Processing helix chain 'D' and resid 614 through 636 removed outlier: 3.829A pdb=" N GLY D 636 " --> pdb=" O ALA D 632 " (cutoff:3.500A) Processing helix chain 'D' and resid 649 through 671 Processing helix chain 'D' and resid 674 through 703 removed outlier: 3.610A pdb=" N THR D 703 " --> pdb=" O ASP D 699 " (cutoff:3.500A) Processing helix chain 'D' and resid 720 through 728 Processing helix chain 'D' and resid 733 through 742 Processing helix chain 'D' and resid 768 through 804 removed outlier: 3.557A pdb=" N TYR D 772 " --> pdb=" O ASN D 768 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N HIS D 777 " --> pdb=" O PHE D 773 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N GLY D 778 " --> pdb=" O ILE D 774 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA D 787 " --> pdb=" O LEU D 783 " (cutoff:3.500A) Processing helix chain 'D' and resid 834 through 840 Processing helix chain 'D' and resid 865 through 876 Processing helix chain 'D' and resid 896 through 900 Processing helix chain 'D' and resid 914 through 925 removed outlier: 4.077A pdb=" N ILE D 918 " --> pdb=" O ALA D 914 " (cutoff:3.500A) Processing helix chain 'D' and resid 926 through 929 Processing helix chain 'D' and resid 1063 through 1067 removed outlier: 3.565A pdb=" N ARG D1067 " --> pdb=" O SER D1064 " (cutoff:3.500A) Processing helix chain 'D' and resid 1068 through 1072 removed outlier: 3.688A pdb=" N LYS D1072 " --> pdb=" O ALA D1069 " (cutoff:3.500A) Processing helix chain 'D' and resid 1137 through 1147 Processing helix chain 'D' and resid 1216 through 1224 Processing helix chain 'D' and resid 1225 through 1244 removed outlier: 3.548A pdb=" N VAL D1240 " --> pdb=" O GLU D1236 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLN D1244 " --> pdb=" O VAL D1240 " (cutoff:3.500A) Processing helix chain 'D' and resid 1249 through 1261 removed outlier: 4.346A pdb=" N ILE D1253 " --> pdb=" O ASN D1249 " (cutoff:3.500A) Processing helix chain 'D' and resid 1282 through 1295 Processing helix chain 'D' and resid 1308 through 1315 Processing helix chain 'D' and resid 1318 through 1326 Processing helix chain 'D' and resid 1327 through 1339 Processing helix chain 'D' and resid 1346 through 1354 Processing helix chain 'D' and resid 1360 through 1375 removed outlier: 4.484A pdb=" N ALA D1364 " --> pdb=" O GLY D1360 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N TYR D1365 " --> pdb=" O THR D1361 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA D1375 " --> pdb=" O ARG D1371 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 14 Processing helix chain 'E' and resid 15 through 32 Processing helix chain 'E' and resid 45 through 57 Processing helix chain 'E' and resid 60 through 76 removed outlier: 3.507A pdb=" N GLU E 76 " --> pdb=" O GLN E 72 " (cutoff:3.500A) Processing helix chain 'F' and resid 96 through 106 Processing helix chain 'F' and resid 114 through 136 Processing helix chain 'F' and resid 137 through 153 Processing helix chain 'F' and resid 157 through 161 removed outlier: 4.275A pdb=" N LEU F 161 " --> pdb=" O ARG F 157 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 157 through 161' Processing helix chain 'F' and resid 216 through 234 Processing helix chain 'F' and resid 237 through 237 No H-bonds generated for 'chain 'F' and resid 237 through 237' Processing helix chain 'F' and resid 243 through 256 Processing helix chain 'F' and resid 262 through 292 removed outlier: 3.528A pdb=" N PHE F 266 " --> pdb=" O VAL F 262 " (cutoff:3.500A) Processing helix chain 'F' and resid 298 through 307 removed outlier: 4.237A pdb=" N PHE F 302 " --> pdb=" O PRO F 298 " (cutoff:3.500A) Processing helix chain 'F' and resid 313 through 322 Processing helix chain 'F' and resid 327 through 332 removed outlier: 3.641A pdb=" N HIS F 331 " --> pdb=" O GLU F 328 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP F 332 " --> pdb=" O LYS F 329 " (cutoff:3.500A) Processing helix chain 'F' and resid 333 through 352 Processing helix chain 'F' and resid 354 through 382 Processing helix chain 'F' and resid 383 through 392 removed outlier: 3.632A pdb=" N VAL F 387 " --> pdb=" O ASN F 383 " (cutoff:3.500A) Processing helix chain 'F' and resid 393 through 395 No H-bonds generated for 'chain 'F' and resid 393 through 395' Processing helix chain 'F' and resid 400 through 419 Processing helix chain 'F' and resid 420 through 424 removed outlier: 4.031A pdb=" N ARG F 423 " --> pdb=" O GLU F 420 " (cutoff:3.500A) Processing helix chain 'F' and resid 426 through 447 removed outlier: 3.821A pdb=" N TYR F 430 " --> pdb=" O LYS F 426 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N TRP F 433 " --> pdb=" O THR F 429 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N TRP F 434 " --> pdb=" O TYR F 430 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP F 445 " --> pdb=" O ARG F 441 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA F 447 " --> pdb=" O ILE F 443 " (cutoff:3.500A) Processing helix chain 'F' and resid 453 through 475 removed outlier: 4.110A pdb=" N ILE F 466 " --> pdb=" O LYS F 462 " (cutoff:3.500A) Processing helix chain 'F' and resid 479 through 488 removed outlier: 4.185A pdb=" N LEU F 488 " --> pdb=" O ALA F 484 " (cutoff:3.500A) Processing helix chain 'F' and resid 492 through 500 Processing sheet with id=AA1, first strand: chain 'A' and resid 12 through 17 removed outlier: 4.811A pdb=" N LEU A 13 " --> pdb=" O GLU A 29 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N GLU A 29 " --> pdb=" O LEU A 13 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP A 15 " --> pdb=" O THR A 27 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ASP A 199 " --> pdb=" O PRO A 30 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 98 through 104 removed outlier: 7.220A pdb=" N SER A 141 " --> pdb=" O ILE A 61 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE A 61 " --> pdb=" O SER A 141 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N ARG A 143 " --> pdb=" O VAL A 59 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N VAL A 59 " --> pdb=" O ARG A 143 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N LYS A 145 " --> pdb=" O THR A 57 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 90 through 92 Processing sheet with id=AA4, first strand: chain 'A' and resid 108 through 111 removed outlier: 6.499A pdb=" N GLY A 108 " --> pdb=" O HIS A 132 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N HIS A 132 " --> pdb=" O GLY A 108 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N VAL A 110 " --> pdb=" O ILE A 130 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 152 through 153 Processing sheet with id=AA6, first strand: chain 'B' and resid 12 through 17 removed outlier: 4.811A pdb=" N LEU B 13 " --> pdb=" O GLU B 29 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N GLU B 29 " --> pdb=" O LEU B 13 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP B 15 " --> pdb=" O THR B 27 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ASP B 199 " --> pdb=" O PRO B 30 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 98 through 104 removed outlier: 7.220A pdb=" N SER B 141 " --> pdb=" O ILE B 61 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE B 61 " --> pdb=" O SER B 141 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N ARG B 143 " --> pdb=" O VAL B 59 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N VAL B 59 " --> pdb=" O ARG B 143 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N LYS B 145 " --> pdb=" O THR B 57 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 90 through 92 Processing sheet with id=AA9, first strand: chain 'B' and resid 108 through 111 removed outlier: 6.499A pdb=" N GLY B 108 " --> pdb=" O HIS B 132 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N HIS B 132 " --> pdb=" O GLY B 108 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N VAL B 110 " --> pdb=" O ILE B 130 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 152 through 153 Processing sheet with id=AB2, first strand: chain 'C' and resid 13 through 14 removed outlier: 6.514A pdb=" N LYS C 13 " --> pdb=" O ALA C1183 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 66 through 75 removed outlier: 6.835A pdb=" N LYS C 99 " --> pdb=" O VAL C 71 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N TYR C 73 " --> pdb=" O ARG C 97 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ARG C 97 " --> pdb=" O TYR C 73 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N LEU C 75 " --> pdb=" O PRO C 95 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU C 96 " --> pdb=" O GLY C 125 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N GLY C 125 " --> pdb=" O LEU C 96 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N VAL C 98 " --> pdb=" O TYR C 123 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR C 123 " --> pdb=" O VAL C 98 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N LEU C 100 " --> pdb=" O GLU C 121 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N GLU C 121 " --> pdb=" O LEU C 100 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N LEU C 102 " --> pdb=" O GLU C 119 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N GLU C 119 " --> pdb=" O LEU C 102 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N ILE C 104 " --> pdb=" O ILE C 117 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N ILE C 117 " --> pdb=" O ILE C 104 " (cutoff:3.500A) removed outlier: 8.228A pdb=" N GLU C 106 " --> pdb=" O LYS C 115 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N LYS C 115 " --> pdb=" O GLU C 106 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 136 through 138 Processing sheet with id=AB5, first strand: chain 'C' and resid 451 through 454 removed outlier: 6.502A pdb=" N SER C 147 " --> pdb=" O SER C 531 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 154 through 160 removed outlier: 3.786A pdb=" N LEU C 171 " --> pdb=" O ASP C 160 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N TYR C 172 " --> pdb=" O PHE C 188 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 180 through 181 Processing sheet with id=AB8, first strand: chain 'C' and resid 284 through 287 removed outlier: 4.208A pdb=" N LEU C 237 " --> pdb=" O VAL C 287 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ILE C 229 " --> pdb=" O GLU C 240 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 301 through 302 removed outlier: 3.947A pdb=" N CYS C 311 " --> pdb=" O TYR C 301 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 580 through 581 removed outlier: 3.753A pdb=" N GLU C 588 " --> pdb=" O GLN C 580 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N GLU C 602 " --> pdb=" O LYS C 593 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N THR C 595 " --> pdb=" O THR C 600 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N THR C 600 " --> pdb=" O THR C 595 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 580 through 581 removed outlier: 3.753A pdb=" N GLU C 588 " --> pdb=" O GLN C 580 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 748 through 752 removed outlier: 6.957A pdb=" N ARG C 731 " --> pdb=" O VAL C 727 " (cutoff:3.500A) removed outlier: 5.022A pdb=" N VAL C 727 " --> pdb=" O ARG C 731 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL C 733 " --> pdb=" O GLN C 725 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 757 through 758 Processing sheet with id=AC5, first strand: chain 'C' and resid 768 through 769 Processing sheet with id=AC6, first strand: chain 'C' and resid 789 through 790 Processing sheet with id=AC7, first strand: chain 'C' and resid 1065 through 1066 removed outlier: 7.498A pdb=" N VAL C 818 " --> pdb=" O SER C1077 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ILE C1079 " --> pdb=" O VAL C 818 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU C 817 " --> pdb=" O VAL C1097 " (cutoff:3.500A) removed outlier: 9.400A pdb=" N ILE C1096 " --> pdb=" O ASN C 799 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N ARG C 801 " --> pdb=" O ILE C1096 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N LEU C1098 " --> pdb=" O ARG C 801 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ALA C 803 " --> pdb=" O LEU C1098 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N THR C1226 " --> pdb=" O PHE C 804 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 830 through 841 removed outlier: 3.990A pdb=" N LYS C1048 " --> pdb=" O SER C 840 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASP C 930 " --> pdb=" O TYR C1053 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ALA C1055 " --> pdb=" O VAL C 928 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N VAL C 928 " --> pdb=" O ALA C1055 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 849 through 850 removed outlier: 3.750A pdb=" N THR C 888 " --> pdb=" O LYS C 914 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 882 through 884 removed outlier: 6.811A pdb=" N LEU C 918 " --> pdb=" O LEU C 883 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 1244 through 1246 removed outlier: 6.224A pdb=" N CYS D 366 " --> pdb=" O VAL D 440 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N ILE D 442 " --> pdb=" O CYS D 366 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N LEU D 368 " --> pdb=" O ILE D 442 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILE D 447 " --> pdb=" O ARG D 352 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N VAL D 354 " --> pdb=" O ILE D 447 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU D 449 " --> pdb=" O VAL D 354 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N THR D 356 " --> pdb=" O LEU D 449 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 1269 through 1270 Processing sheet with id=AD4, first strand: chain 'C' and resid 1335 through 1340 Processing sheet with id=AD5, first strand: chain 'D' and resid 34 through 37 removed outlier: 7.796A pdb=" N HIS D 104 " --> pdb=" O PHE D 35 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU D 37 " --> pdb=" O HIS D 104 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N GLU D 106 " --> pdb=" O GLU D 37 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N THR D 240 " --> pdb=" O LEU D 107 " (cutoff:3.500A) removed outlier: 10.520A pdb=" N SER D 109 " --> pdb=" O ILE D 238 " (cutoff:3.500A) removed outlier: 10.246A pdb=" N ILE D 238 " --> pdb=" O SER D 109 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 159 through 160 removed outlier: 5.184A pdb=" N VAL D 146 " --> pdb=" O LYS D 179 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LYS D 179 " --> pdb=" O VAL D 146 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU D 148 " --> pdb=" O ASP D 177 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'D' and resid 252 through 254 removed outlier: 3.834A pdb=" N VAL D 253 " --> pdb=" O ALA D 261 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'D' and resid 547 through 557 Processing sheet with id=AD9, first strand: chain 'D' and resid 809 through 811 Processing sheet with id=AE1, first strand: chain 'D' and resid 820 through 822 Processing sheet with id=AE2, first strand: chain 'D' and resid 958 through 961 removed outlier: 6.710A pdb=" N LEU D 982 " --> pdb=" O SER D 994 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N SER D 994 " --> pdb=" O LEU D 982 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N LEU D 984 " --> pdb=" O LYS D 992 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 965 through 966 removed outlier: 3.724A pdb=" N VAL D 974 " --> pdb=" O VAL D 966 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 1024 through 1026 Processing sheet with id=AE5, first strand: chain 'D' and resid 1046 through 1050 removed outlier: 3.917A pdb=" N VAL D1060 " --> pdb=" O THR D1047 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N GLN D1049 " --> pdb=" O SER D1058 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER D1058 " --> pdb=" O GLN D1049 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 1161 through 1162 Processing sheet with id=AE7, first strand: chain 'D' and resid 1164 through 1167 removed outlier: 6.776A pdb=" N ARG D1174 " --> pdb=" O GLY D1166 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'D' and resid 1279 through 1281 removed outlier: 3.582A pdb=" N VAL D1280 " --> pdb=" O ALA D1264 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N LYS D1263 " --> pdb=" O ASP D1305 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N VAL D1267 " --> pdb=" O THR D1301 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N THR D1301 " --> pdb=" O VAL D1267 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'F' and resid 162 through 164 removed outlier: 7.075A pdb=" N ARG F 260 " --> pdb=" O THR F 163 " (cutoff:3.500A) 1269 hydrogen bonds defined for protein. 3624 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 63 hydrogen bonds 126 hydrogen bond angles 0 basepair planarities 26 basepair parallelities 49 stacking parallelities Total time for adding SS restraints: 7.75 Time building geometry restraints manager: 3.75 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 9550 1.34 - 1.46: 4396 1.46 - 1.58: 16111 1.58 - 1.70: 172 1.70 - 1.82: 219 Bond restraints: 30448 Sorted by residual: bond pdb=" O3' DT 1 59 " pdb=" P DA 1 60 " ideal model delta sigma weight residual 1.607 1.501 0.106 1.50e-02 4.44e+03 4.98e+01 bond pdb=" C1' DG 1 27 " pdb=" N9 DG 1 27 " ideal model delta sigma weight residual 1.460 1.386 0.074 2.00e-02 2.50e+03 1.36e+01 bond pdb=" C1' DA 1 23 " pdb=" N9 DA 1 23 " ideal model delta sigma weight residual 1.460 1.397 0.063 2.00e-02 2.50e+03 9.92e+00 bond pdb=" C1' DA 2 36 " pdb=" N9 DA 2 36 " ideal model delta sigma weight residual 1.460 1.398 0.062 2.00e-02 2.50e+03 9.65e+00 bond pdb=" C1' DA 2 37 " pdb=" N9 DA 2 37 " ideal model delta sigma weight residual 1.460 1.400 0.060 2.00e-02 2.50e+03 9.13e+00 ... (remaining 30443 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.95: 41134 2.95 - 5.90: 306 5.90 - 8.86: 33 8.86 - 11.81: 4 11.81 - 14.76: 4 Bond angle restraints: 41481 Sorted by residual: angle pdb=" C3' DT 1 59 " pdb=" O3' DT 1 59 " pdb=" P DA 1 60 " ideal model delta sigma weight residual 120.20 134.23 -14.03 1.50e+00 4.44e-01 8.75e+01 angle pdb=" C MET D 822 " pdb=" N THR D 823 " pdb=" CA THR D 823 " ideal model delta sigma weight residual 122.36 137.12 -14.76 2.42e+00 1.71e-01 3.72e+01 angle pdb=" CB ARG A 191 " pdb=" CG ARG A 191 " pdb=" CD ARG A 191 " ideal model delta sigma weight residual 111.30 123.80 -12.50 2.30e+00 1.89e-01 2.95e+01 angle pdb=" CB ARG B 191 " pdb=" CG ARG B 191 " pdb=" CD ARG B 191 " ideal model delta sigma weight residual 111.30 123.77 -12.47 2.30e+00 1.89e-01 2.94e+01 angle pdb=" N VAL D 706 " pdb=" CA VAL D 706 " pdb=" C VAL D 706 " ideal model delta sigma weight residual 113.43 107.69 5.74 1.09e+00 8.42e-01 2.78e+01 ... (remaining 41476 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.19: 17597 33.19 - 66.38: 928 66.38 - 99.57: 54 99.57 - 132.76: 0 132.76 - 165.95: 1 Dihedral angle restraints: 18580 sinusoidal: 8338 harmonic: 10242 Sorted by residual: dihedral pdb=" CG ARG B 45 " pdb=" CD ARG B 45 " pdb=" NE ARG B 45 " pdb=" CZ ARG B 45 " ideal model delta sinusoidal sigma weight residual 90.00 6.03 83.97 2 1.50e+01 4.44e-03 2.11e+01 dihedral pdb=" CG ARG A 45 " pdb=" CD ARG A 45 " pdb=" NE ARG A 45 " pdb=" CZ ARG A 45 " ideal model delta sinusoidal sigma weight residual 90.00 6.05 83.95 2 1.50e+01 4.44e-03 2.11e+01 dihedral pdb=" CA GLU A 97 " pdb=" C GLU A 97 " pdb=" N VAL A 98 " pdb=" CA VAL A 98 " ideal model delta harmonic sigma weight residual 180.00 -157.21 -22.79 0 5.00e+00 4.00e-02 2.08e+01 ... (remaining 18577 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.064: 4059 0.064 - 0.129: 634 0.129 - 0.193: 23 0.193 - 0.257: 7 0.257 - 0.322: 2 Chirality restraints: 4725 Sorted by residual: chirality pdb=" C3' DT 2 2 " pdb=" C4' DT 2 2 " pdb=" O3' DT 2 2 " pdb=" C2' DT 2 2 " both_signs ideal model delta sigma weight residual False -2.66 -2.34 -0.32 2.00e-01 2.50e+01 2.59e+00 chirality pdb=" CB ILE D1106 " pdb=" CA ILE D1106 " pdb=" CG1 ILE D1106 " pdb=" CG2 ILE D1106 " both_signs ideal model delta sigma weight residual False 2.64 2.34 0.31 2.00e-01 2.50e+01 2.35e+00 chirality pdb=" CA LYS D 321 " pdb=" N LYS D 321 " pdb=" C LYS D 321 " pdb=" CB LYS D 321 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.24 2.00e-01 2.50e+01 1.38e+00 ... (remaining 4722 not shown) Planarity restraints: 5115 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 45 " 0.382 9.50e-02 1.11e+02 1.72e-01 1.96e+01 pdb=" NE ARG A 45 " -0.031 2.00e-02 2.50e+03 pdb=" CZ ARG A 45 " 0.017 2.00e-02 2.50e+03 pdb=" NH1 ARG A 45 " -0.010 2.00e-02 2.50e+03 pdb=" NH2 ARG A 45 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG B 45 " 0.382 9.50e-02 1.11e+02 1.71e-01 1.95e+01 pdb=" NE ARG B 45 " -0.031 2.00e-02 2.50e+03 pdb=" CZ ARG B 45 " 0.017 2.00e-02 2.50e+03 pdb=" NH1 ARG B 45 " -0.010 2.00e-02 2.50e+03 pdb=" NH2 ARG B 45 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLU E 55 " -0.014 2.00e-02 2.50e+03 2.85e-02 8.14e+00 pdb=" CD GLU E 55 " 0.049 2.00e-02 2.50e+03 pdb=" OE1 GLU E 55 " -0.017 2.00e-02 2.50e+03 pdb=" OE2 GLU E 55 " -0.018 2.00e-02 2.50e+03 ... (remaining 5112 not shown) Histogram of nonbonded interaction distances: 1.70 - 2.34: 64 2.34 - 2.98: 14570 2.98 - 3.62: 44443 3.62 - 4.26: 66245 4.26 - 4.90: 109371 Nonbonded interactions: 234693 Sorted by model distance: nonbonded pdb=" OD1 ASP D 460 " pdb=" OD2 ASP D 464 " model vdw 1.705 3.040 nonbonded pdb=" N CYS D 72 " pdb="ZN ZN D1501 " model vdw 2.020 2.310 nonbonded pdb=" O SER D 884 " pdb="ZN ZN D1502 " model vdw 2.037 2.230 nonbonded pdb=" OD1 ASP D 460 " pdb="MG MG D1503 " model vdw 2.050 2.170 nonbonded pdb=" O ARG C 542 " pdb=" NE ARG C 542 " model vdw 2.077 3.120 ... (remaining 234688 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and resid 6 through 233) selection = chain 'B' } 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: 0.780 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.040 Extract box with map and model: 0.430 Check model and map are aligned: 0.100 Set scattering table: 0.080 Process input model: 35.630 Find NCS groups from input model: 0.260 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.470 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 38.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7516 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 0.106 30450 Z= 0.189 Angle : 0.720 14.761 41481 Z= 0.413 Chirality : 0.045 0.322 4725 Planarity : 0.005 0.172 5115 Dihedral : 17.756 165.952 11982 Min Nonbonded Distance : 1.705 Molprobity Statistics. All-atom Clashscore : 13.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.29 % Favored : 95.71 % Rotamer: Outliers : 3.45 % Allowed : 1.22 % Favored : 95.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.65 (0.14), residues: 3539 helix: 0.73 (0.14), residues: 1404 sheet: -0.18 (0.27), residues: 353 loop : -1.47 (0.14), residues: 1782 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.022 0.001 ARG A 45 TYR 0.015 0.001 TYR D 679 PHE 0.016 0.001 PHE B 231 TRP 0.043 0.002 TRP D 33 HIS 0.004 0.001 HIS C 273 Details of bonding type rmsd covalent geometry : bond 0.00395 (30448) covalent geometry : angle 0.72045 (41481) hydrogen bonds : bond 0.14402 ( 1331) hydrogen bonds : angle 6.02335 ( 3750) metal coordination : bond 0.00454 ( 2) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 360 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 254 time to evaluate : 1.069 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: A 125 LYS cc_start: 0.7273 (OUTLIER) cc_final: 0.6974 (ttpp) REVERT: A 159 ILE cc_start: 0.8273 (OUTLIER) cc_final: 0.7968 (mm) REVERT: A 229 GLU cc_start: 0.6318 (OUTLIER) cc_final: 0.5804 (tm-30) REVERT: B 54 CYS cc_start: 0.6443 (OUTLIER) cc_final: 0.4401 (m) REVERT: B 78 ILE cc_start: 0.8653 (OUTLIER) cc_final: 0.8402 (pt) REVERT: B 81 ILE cc_start: 0.7328 (OUTLIER) cc_final: 0.7065 (mm) REVERT: B 107 ILE cc_start: 0.5890 (mm) cc_final: 0.5503 (tp) REVERT: B 144 ILE cc_start: 0.7496 (OUTLIER) cc_final: 0.7093 (mp) REVERT: B 194 GLN cc_start: 0.2166 (OUTLIER) cc_final: 0.1740 (tt0) REVERT: B 224 LEU cc_start: 0.8051 (OUTLIER) cc_final: 0.7746 (mt) REVERT: C 185 ASP cc_start: 0.8003 (t70) cc_final: 0.7549 (t0) REVERT: C 492 MET cc_start: 0.8070 (mpp) cc_final: 0.7847 (mpp) REVERT: C 1275 VAL cc_start: 0.8512 (t) cc_final: 0.8256 (t) REVERT: C 1304 MET cc_start: 0.7067 (tpp) cc_final: 0.6684 (tpp) REVERT: E 41 GLU cc_start: 0.7871 (pp20) cc_final: 0.7621 (pp20) REVERT: E 67 ARG cc_start: 0.8283 (ttp80) cc_final: 0.8064 (tpp-160) REVERT: E 71 GLU cc_start: 0.9073 (tt0) cc_final: 0.8469 (tm-30) REVERT: F 101 TYR cc_start: 0.9189 (t80) cc_final: 0.8939 (t80) outliers start: 106 outliers final: 17 residues processed: 337 average time/residue: 0.2003 time to fit residues: 107.3958 Evaluate side-chains 226 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 200 time to evaluate : 1.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 125 LYS Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain A residue 147 GLN Chi-restraints excluded: chain A residue 159 ILE Chi-restraints excluded: chain A residue 164 ASP Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 229 GLU Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 70 THR Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 81 ILE Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 95 LYS Chi-restraints excluded: chain B residue 136 GLU Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 144 ILE Chi-restraints excluded: chain B residue 147 GLN Chi-restraints excluded: chain B residue 194 GLN Chi-restraints excluded: chain B residue 200 LYS Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain F residue 460 ILE Chi-restraints excluded: chain F residue 480 PRO Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 197 optimal weight: 0.9990 chunk 215 optimal weight: 8.9990 chunk 20 optimal weight: 6.9990 chunk 132 optimal weight: 1.9990 chunk 261 optimal weight: 4.9990 chunk 248 optimal weight: 0.8980 chunk 207 optimal weight: 0.7980 chunk 155 optimal weight: 1.9990 chunk 244 optimal weight: 5.9990 chunk 183 optimal weight: 0.0070 chunk 298 optimal weight: 30.0000 overall best weight: 0.9402 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 HIS B 41 ASN ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 339 ASN ** C 811 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1257 GLN D 341 ASN ** D 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1252 HIS E 75 GLN F 362 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3969 r_free = 0.3969 target = 0.123561 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3498 r_free = 0.3498 target = 0.094410 restraints weight = 75659.354| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3439 r_free = 0.3439 target = 0.092387 restraints weight = 67361.521| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3453 r_free = 0.3453 target = 0.093156 restraints weight = 69394.348| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.093452 restraints weight = 51261.193| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.094160 restraints weight = 44247.593| |-----------------------------------------------------------------------------| r_work (final): 0.3450 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7676 moved from start: 0.1510 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 30450 Z= 0.129 Angle : 0.577 9.846 41481 Z= 0.305 Chirality : 0.042 0.186 4725 Planarity : 0.004 0.046 5115 Dihedral : 15.332 147.344 4997 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 8.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 1.71 % Allowed : 8.88 % Favored : 89.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.28 (0.14), residues: 3539 helix: 1.07 (0.14), residues: 1433 sheet: -0.11 (0.27), residues: 361 loop : -1.31 (0.14), residues: 1745 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 182 TYR 0.027 0.001 TYR D 165 PHE 0.012 0.001 PHE C 195 TRP 0.026 0.001 TRP D 33 HIS 0.005 0.001 HIS B 37 Details of bonding type rmsd covalent geometry : bond 0.00277 (30448) covalent geometry : angle 0.57668 (41481) hydrogen bonds : bond 0.04082 ( 1331) hydrogen bonds : angle 4.55544 ( 3750) metal coordination : bond 0.00059 ( 2) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 290 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 237 time to evaluate : 1.126 Fit side-chains Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: A 159 ILE cc_start: 0.8249 (OUTLIER) cc_final: 0.7809 (mm) REVERT: B 78 ILE cc_start: 0.8738 (OUTLIER) cc_final: 0.8494 (tp) REVERT: B 107 ILE cc_start: 0.6045 (mm) cc_final: 0.5627 (tp) REVERT: B 194 GLN cc_start: 0.0846 (OUTLIER) cc_final: 0.0046 (tt0) REVERT: B 200 LYS cc_start: 0.5217 (OUTLIER) cc_final: 0.4937 (mttt) REVERT: C 185 ASP cc_start: 0.8123 (t70) cc_final: 0.7545 (t0) REVERT: C 315 MET cc_start: 0.6078 (ppp) cc_final: 0.5267 (ppp) REVERT: C 951 MET cc_start: 0.8397 (mmm) cc_final: 0.8119 (mmm) REVERT: C 1085 MET cc_start: 0.9233 (mmm) cc_final: 0.9008 (mmm) REVERT: D 527 LEU cc_start: 0.8549 (mt) cc_final: 0.8269 (mt) REVERT: D 869 CYS cc_start: 0.8636 (t) cc_final: 0.8188 (t) REVERT: D 1040 MET cc_start: 0.4713 (pmm) cc_final: 0.4388 (pmm) REVERT: D 1095 MET cc_start: 0.4480 (mmt) cc_final: 0.4116 (ptm) REVERT: D 1342 ASP cc_start: 0.7832 (t0) cc_final: 0.7554 (t70) REVERT: E 43 ASN cc_start: 0.8357 (t0) cc_final: 0.8110 (t0) REVERT: E 67 ARG cc_start: 0.8320 (ttp80) cc_final: 0.7995 (tpp-160) REVERT: E 71 GLU cc_start: 0.8883 (tt0) cc_final: 0.8283 (tm-30) REVERT: E 74 GLU cc_start: 0.8314 (tm-30) cc_final: 0.7957 (tm-30) REVERT: E 75 GLN cc_start: 0.7206 (pt0) cc_final: 0.6904 (tm-30) outliers start: 53 outliers final: 21 residues processed: 268 average time/residue: 0.1856 time to fit residues: 81.5925 Evaluate side-chains 226 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 201 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 GLU Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 142 MET Chi-restraints excluded: chain A residue 159 ILE Chi-restraints excluded: chain A residue 164 ASP Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 61 ILE Chi-restraints excluded: chain B residue 70 THR Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 194 GLN Chi-restraints excluded: chain B residue 200 LYS Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 843 THR Chi-restraints excluded: chain C residue 1025 PHE Chi-restraints excluded: chain C residue 1281 TYR Chi-restraints excluded: chain D residue 223 LEU Chi-restraints excluded: chain D residue 922 SER Chi-restraints excluded: chain D residue 1034 PHE Chi-restraints excluded: chain D residue 1337 VAL Chi-restraints excluded: chain E residue 8 ASP Chi-restraints excluded: chain E residue 21 LEU Chi-restraints excluded: chain F residue 480 PRO Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 213 optimal weight: 0.6980 chunk 95 optimal weight: 10.0000 chunk 31 optimal weight: 8.9990 chunk 211 optimal weight: 0.9990 chunk 166 optimal weight: 5.9990 chunk 85 optimal weight: 1.9990 chunk 218 optimal weight: 3.9990 chunk 21 optimal weight: 6.9990 chunk 241 optimal weight: 4.9990 chunk 62 optimal weight: 6.9990 chunk 44 optimal weight: 6.9990 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 18 GLN B 147 GLN C 120 GLN ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1257 GLN D1044 GLN ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 227 GLN F 265 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.114832 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.086113 restraints weight = 74426.898| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.084774 restraints weight = 68276.621| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.085702 restraints weight = 67037.097| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3315 r_free = 0.3315 target = 0.085738 restraints weight = 44774.950| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.086299 restraints weight = 40383.922| |-----------------------------------------------------------------------------| r_work (final): 0.3307 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7884 moved from start: 0.2819 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 30450 Z= 0.184 Angle : 0.612 8.583 41481 Z= 0.324 Chirality : 0.043 0.154 4725 Planarity : 0.004 0.045 5115 Dihedral : 14.872 139.272 4955 Min Nonbonded Distance : 1.897 Molprobity Statistics. All-atom Clashscore : 7.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.13 % Favored : 95.87 % Rotamer: Outliers : 2.27 % Allowed : 11.94 % Favored : 85.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.19 (0.14), residues: 3539 helix: 1.12 (0.14), residues: 1433 sheet: 0.03 (0.27), residues: 353 loop : -1.24 (0.14), residues: 1753 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG F 363 TYR 0.028 0.002 TYR D 165 PHE 0.017 0.002 PHE D 437 TRP 0.024 0.002 TRP D 33 HIS 0.009 0.001 HIS B 37 Details of bonding type rmsd covalent geometry : bond 0.00420 (30448) covalent geometry : angle 0.61207 (41481) hydrogen bonds : bond 0.04758 ( 1331) hydrogen bonds : angle 4.48812 ( 3750) metal coordination : bond 0.00322 ( 2) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 279 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 209 time to evaluate : 1.096 Fit side-chains revert: symmetry clash Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: A 7 GLU cc_start: 0.6337 (OUTLIER) cc_final: 0.6111 (pm20) REVERT: A 93 GLN cc_start: 0.7754 (tm-30) cc_final: 0.7511 (tm-30) REVERT: B 51 MET cc_start: 0.7138 (OUTLIER) cc_final: 0.6867 (tpt) REVERT: B 78 ILE cc_start: 0.8796 (OUTLIER) cc_final: 0.8538 (tp) REVERT: B 194 GLN cc_start: 0.1074 (OUTLIER) cc_final: 0.0167 (tt0) REVERT: B 223 ILE cc_start: 0.7693 (mm) cc_final: 0.7430 (mm) REVERT: C 185 ASP cc_start: 0.8421 (t70) cc_final: 0.7765 (t0) REVERT: C 194 LEU cc_start: 0.8216 (OUTLIER) cc_final: 0.7951 (pp) REVERT: C 315 MET cc_start: 0.5850 (ppp) cc_final: 0.5385 (ppp) REVERT: C 951 MET cc_start: 0.8259 (mmm) cc_final: 0.8031 (mmm) REVERT: C 1085 MET cc_start: 0.9365 (mmm) cc_final: 0.9072 (mmm) REVERT: C 1304 MET cc_start: 0.8294 (tpp) cc_final: 0.7918 (tpp) REVERT: D 869 CYS cc_start: 0.8570 (t) cc_final: 0.8223 (t) REVERT: D 1040 MET cc_start: 0.4623 (pmm) cc_final: 0.4335 (pmm) REVERT: D 1273 ASP cc_start: 0.6730 (t0) cc_final: 0.6428 (t0) REVERT: D 1342 ASP cc_start: 0.8114 (t0) cc_final: 0.7911 (t0) REVERT: D 1369 ARG cc_start: 0.7747 (ttt180) cc_final: 0.7332 (ttp80) REVERT: E 71 GLU cc_start: 0.8928 (tt0) cc_final: 0.8340 (tm-30) REVERT: F 474 MET cc_start: 0.6985 (tpp) cc_final: 0.6295 (tpp) outliers start: 70 outliers final: 36 residues processed: 255 average time/residue: 0.1793 time to fit residues: 76.2691 Evaluate side-chains 219 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 178 time to evaluate : 1.040 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 GLU Chi-restraints excluded: chain A residue 67 GLU Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 142 MET Chi-restraints excluded: chain A residue 159 ILE Chi-restraints excluded: chain A residue 164 ASP Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 51 MET Chi-restraints excluded: chain B residue 61 ILE Chi-restraints excluded: chain B residue 68 TYR Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 194 GLN Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 232 VAL Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 273 HIS Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 843 THR Chi-restraints excluded: chain C residue 1025 PHE Chi-restraints excluded: chain C residue 1056 VAL Chi-restraints excluded: chain C residue 1225 VAL Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 651 HIS Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 922 SER Chi-restraints excluded: chain D residue 1034 PHE Chi-restraints excluded: chain D residue 1176 VAL Chi-restraints excluded: chain D residue 1337 VAL Chi-restraints excluded: chain E residue 10 VAL Chi-restraints excluded: chain E residue 21 LEU Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain F residue 480 PRO Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 86 optimal weight: 4.9990 chunk 359 optimal weight: 0.0030 chunk 98 optimal weight: 0.8980 chunk 113 optimal weight: 4.9990 chunk 212 optimal weight: 5.9990 chunk 196 optimal weight: 5.9990 chunk 279 optimal weight: 20.0000 chunk 161 optimal weight: 0.7980 chunk 187 optimal weight: 4.9990 chunk 139 optimal weight: 6.9990 chunk 294 optimal weight: 9.9990 overall best weight: 2.3394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 343 HIS ** D1044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 362 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3801 r_free = 0.3801 target = 0.112776 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3299 r_free = 0.3299 target = 0.083832 restraints weight = 73817.334| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3253 r_free = 0.3253 target = 0.082114 restraints weight = 72636.708| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.083223 restraints weight = 64297.941| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3276 r_free = 0.3276 target = 0.083523 restraints weight = 46101.215| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3283 r_free = 0.3283 target = 0.083899 restraints weight = 43151.709| |-----------------------------------------------------------------------------| r_work (final): 0.3262 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7943 moved from start: 0.3678 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 30450 Z= 0.161 Angle : 0.574 7.783 41481 Z= 0.303 Chirality : 0.042 0.175 4725 Planarity : 0.004 0.044 5115 Dihedral : 14.769 144.607 4949 Min Nonbonded Distance : 1.968 Molprobity Statistics. All-atom Clashscore : 7.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 2.10 % Allowed : 14.50 % Favored : 83.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.08 (0.14), residues: 3539 helix: 1.20 (0.14), residues: 1442 sheet: 0.11 (0.26), residues: 365 loop : -1.19 (0.14), residues: 1732 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG F 150 TYR 0.032 0.002 TYR D 165 PHE 0.011 0.001 PHE D 437 TRP 0.019 0.001 TRP D 33 HIS 0.008 0.001 HIS C 343 Details of bonding type rmsd covalent geometry : bond 0.00365 (30448) covalent geometry : angle 0.57390 (41481) hydrogen bonds : bond 0.04265 ( 1331) hydrogen bonds : angle 4.25303 ( 3750) metal coordination : bond 0.00227 ( 2) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 273 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 208 time to evaluate : 1.096 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: A 7 GLU cc_start: 0.6432 (OUTLIER) cc_final: 0.6205 (pm20) REVERT: A 159 ILE cc_start: 0.7525 (OUTLIER) cc_final: 0.7093 (tp) REVERT: A 185 TYR cc_start: 0.9063 (p90) cc_final: 0.8617 (p90) REVERT: A 232 VAL cc_start: 0.6245 (OUTLIER) cc_final: 0.6021 (p) REVERT: C 185 ASP cc_start: 0.8183 (t70) cc_final: 0.7689 (t0) REVERT: C 341 LEU cc_start: 0.6638 (pt) cc_final: 0.6169 (mm) REVERT: C 826 ASP cc_start: 0.7865 (p0) cc_final: 0.7513 (p0) REVERT: C 1289 GLU cc_start: 0.7926 (pt0) cc_final: 0.7567 (pt0) REVERT: D 140 TYR cc_start: 0.8197 (OUTLIER) cc_final: 0.7733 (m-10) REVERT: D 869 CYS cc_start: 0.8610 (t) cc_final: 0.8198 (t) REVERT: D 1040 MET cc_start: 0.4626 (pmm) cc_final: 0.4237 (pmm) REVERT: D 1369 ARG cc_start: 0.7810 (ttt180) cc_final: 0.7382 (ttp80) REVERT: E 8 ASP cc_start: 0.8030 (OUTLIER) cc_final: 0.7826 (p0) REVERT: E 15 ASN cc_start: 0.6847 (t0) cc_final: 0.6375 (t0) REVERT: E 55 GLU cc_start: 0.7124 (pp20) cc_final: 0.6537 (pp20) REVERT: E 67 ARG cc_start: 0.8607 (ttp80) cc_final: 0.8083 (tpp-160) REVERT: E 71 GLU cc_start: 0.8990 (tt0) cc_final: 0.8475 (tm-30) REVERT: F 322 MET cc_start: 0.6720 (tpt) cc_final: 0.3929 (ptt) REVERT: F 474 MET cc_start: 0.7009 (tpp) cc_final: 0.6533 (mmp) REVERT: F 489 MET cc_start: 0.4421 (ptp) cc_final: 0.2033 (ttt) outliers start: 65 outliers final: 38 residues processed: 260 average time/residue: 0.1754 time to fit residues: 76.5747 Evaluate side-chains 227 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 184 time to evaluate : 1.116 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 GLU Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 67 GLU Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 142 MET Chi-restraints excluded: chain A residue 159 ILE Chi-restraints excluded: chain A residue 164 ASP Chi-restraints excluded: chain A residue 232 VAL Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 15 ASP Chi-restraints excluded: chain B residue 61 ILE Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 232 VAL Chi-restraints excluded: chain C residue 131 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 727 VAL Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 843 THR Chi-restraints excluded: chain C residue 1241 ASP Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain D residue 88 CYS Chi-restraints excluded: chain D residue 140 TYR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 237 MET Chi-restraints excluded: chain D residue 651 HIS Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 922 SER Chi-restraints excluded: chain D residue 1176 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1337 VAL Chi-restraints excluded: chain E residue 8 ASP Chi-restraints excluded: chain E residue 10 VAL Chi-restraints excluded: chain E residue 21 LEU Chi-restraints excluded: chain F residue 480 PRO Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 330 optimal weight: 6.9990 chunk 244 optimal weight: 6.9990 chunk 182 optimal weight: 3.9990 chunk 99 optimal weight: 8.9990 chunk 258 optimal weight: 1.9990 chunk 74 optimal weight: 3.9990 chunk 293 optimal weight: 20.0000 chunk 179 optimal weight: 0.8980 chunk 51 optimal weight: 4.9990 chunk 187 optimal weight: 2.9990 chunk 334 optimal weight: 4.9990 overall best weight: 2.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 160 HIS B 23 HIS B 194 GLN ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 832 HIS C1157 GLN C1313 HIS D 716 GLN ** D1044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3751 r_free = 0.3751 target = 0.109599 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.080799 restraints weight = 73751.306| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3182 r_free = 0.3182 target = 0.078457 restraints weight = 69149.064| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3200 r_free = 0.3200 target = 0.079567 restraints weight = 65443.227| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3208 r_free = 0.3208 target = 0.080000 restraints weight = 45777.253| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.080267 restraints weight = 43451.016| |-----------------------------------------------------------------------------| r_work (final): 0.3193 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8052 moved from start: 0.4528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 30450 Z= 0.181 Angle : 0.609 11.329 41481 Z= 0.320 Chirality : 0.043 0.163 4725 Planarity : 0.005 0.139 5115 Dihedral : 14.815 145.617 4944 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.69 % Favored : 95.31 % Rotamer: Outliers : 2.83 % Allowed : 15.52 % Favored : 81.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.11 (0.14), residues: 3539 helix: 1.17 (0.14), residues: 1451 sheet: 0.23 (0.27), residues: 345 loop : -1.24 (0.14), residues: 1743 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG D 709 TYR 0.029 0.002 TYR D 165 PHE 0.015 0.002 PHE D 437 TRP 0.059 0.002 TRP C 997 HIS 0.010 0.001 HIS B 37 Details of bonding type rmsd covalent geometry : bond 0.00415 (30448) covalent geometry : angle 0.60912 (41481) hydrogen bonds : bond 0.04721 ( 1331) hydrogen bonds : angle 4.35048 ( 3750) metal coordination : bond 0.00397 ( 2) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 278 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 87 poor density : 191 time to evaluate : 1.210 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: A 93 GLN cc_start: 0.7776 (tm-30) cc_final: 0.7454 (tm-30) REVERT: A 145 LYS cc_start: 0.8862 (OUTLIER) cc_final: 0.8414 (ttpp) REVERT: A 227 GLN cc_start: 0.7602 (tt0) cc_final: 0.7317 (mt0) REVERT: B 23 HIS cc_start: 0.6723 (OUTLIER) cc_final: 0.6357 (t70) REVERT: B 207 THR cc_start: 0.7997 (OUTLIER) cc_final: 0.7698 (t) REVERT: C 7 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7766 (pm20) REVERT: C 185 ASP cc_start: 0.8138 (t70) cc_final: 0.7654 (t0) REVERT: C 217 THR cc_start: 0.8026 (OUTLIER) cc_final: 0.7107 (m) REVERT: C 341 LEU cc_start: 0.7022 (pt) cc_final: 0.6422 (mm) REVERT: C 370 MET cc_start: 0.8505 (mmm) cc_final: 0.8287 (mmm) REVERT: C 965 GLN cc_start: 0.7939 (tp40) cc_final: 0.7198 (tm-30) REVERT: D 157 GLN cc_start: 0.9264 (OUTLIER) cc_final: 0.8453 (pm20) REVERT: D 740 LEU cc_start: 0.8826 (OUTLIER) cc_final: 0.8619 (tt) REVERT: D 833 GLU cc_start: 0.6809 (OUTLIER) cc_final: 0.6396 (pm20) REVERT: E 55 GLU cc_start: 0.7150 (pp20) cc_final: 0.6515 (pp20) REVERT: E 67 ARG cc_start: 0.8632 (ttp80) cc_final: 0.8060 (tpp-160) REVERT: E 71 GLU cc_start: 0.9020 (tt0) cc_final: 0.8547 (tm-30) REVERT: F 322 MET cc_start: 0.6565 (tpt) cc_final: 0.3859 (ptt) REVERT: F 489 MET cc_start: 0.4125 (ptp) cc_final: 0.2137 (ttt) outliers start: 87 outliers final: 57 residues processed: 261 average time/residue: 0.1734 time to fit residues: 75.6120 Evaluate side-chains 236 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 171 time to evaluate : 1.077 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 67 GLU Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 142 MET Chi-restraints excluded: chain A residue 145 LYS Chi-restraints excluded: chain A residue 164 ASP Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 232 VAL Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 15 ASP Chi-restraints excluded: chain B residue 23 HIS Chi-restraints excluded: chain B residue 61 ILE Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 68 TYR Chi-restraints excluded: chain B residue 70 THR Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 207 THR Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 232 VAL Chi-restraints excluded: chain C residue 7 GLU Chi-restraints excluded: chain C residue 131 THR Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 217 THR Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 727 VAL Chi-restraints excluded: chain C residue 741 MET Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 1056 VAL Chi-restraints excluded: chain C residue 1225 VAL Chi-restraints excluded: chain C residue 1241 ASP Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 88 CYS Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 124 ILE Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 381 ILE Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 651 HIS Chi-restraints excluded: chain D residue 701 LEU Chi-restraints excluded: chain D residue 740 LEU Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 833 GLU Chi-restraints excluded: chain D residue 865 HIS Chi-restraints excluded: chain D residue 922 SER Chi-restraints excluded: chain D residue 1176 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1337 VAL Chi-restraints excluded: chain E residue 10 VAL Chi-restraints excluded: chain E residue 21 LEU Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain F residue 98 VAL Chi-restraints excluded: chain F residue 480 PRO Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 180 optimal weight: 2.9990 chunk 15 optimal weight: 4.9990 chunk 242 optimal weight: 0.7980 chunk 26 optimal weight: 8.9990 chunk 357 optimal weight: 9.9990 chunk 36 optimal weight: 20.0000 chunk 297 optimal weight: 5.9990 chunk 44 optimal weight: 6.9990 chunk 226 optimal weight: 3.9990 chunk 187 optimal weight: 0.9990 chunk 8 optimal weight: 7.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 23 HIS ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 628 HIS D1044 GLN ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 73 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 = 0.3741 r_free = 0.3741 target = 0.108936 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.080023 restraints weight = 73761.001| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3179 r_free = 0.3179 target = 0.078427 restraints weight = 66459.466| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3195 r_free = 0.3195 target = 0.079288 restraints weight = 70131.618| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.079578 restraints weight = 46556.678| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3211 r_free = 0.3211 target = 0.080159 restraints weight = 41837.960| |-----------------------------------------------------------------------------| r_work (final): 0.3193 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8055 moved from start: 0.4882 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 30450 Z= 0.175 Angle : 0.596 9.142 41481 Z= 0.312 Chirality : 0.043 0.342 4725 Planarity : 0.004 0.043 5115 Dihedral : 14.839 147.037 4942 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 7.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.13 % Favored : 95.87 % Rotamer: Outliers : 2.76 % Allowed : 16.64 % Favored : 80.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.08 (0.14), residues: 3539 helix: 1.21 (0.14), residues: 1453 sheet: 0.20 (0.27), residues: 351 loop : -1.24 (0.14), residues: 1735 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG D 98 TYR 0.034 0.002 TYR D 165 PHE 0.013 0.001 PHE D 437 TRP 0.042 0.003 TRP C 997 HIS 0.021 0.001 HIS B 23 Details of bonding type rmsd covalent geometry : bond 0.00403 (30448) covalent geometry : angle 0.59566 (41481) hydrogen bonds : bond 0.04477 ( 1331) hydrogen bonds : angle 4.29172 ( 3750) metal coordination : bond 0.00369 ( 2) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 269 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 184 time to evaluate : 1.014 Fit side-chains Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: A 93 GLN cc_start: 0.7728 (tm-30) cc_final: 0.7423 (tm-30) REVERT: C 7 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7958 (pm20) REVERT: C 185 ASP cc_start: 0.8156 (t70) cc_final: 0.7677 (t0) REVERT: C 213 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8572 (mt) REVERT: C 341 LEU cc_start: 0.7097 (pt) cc_final: 0.6551 (mm) REVERT: C 370 MET cc_start: 0.8511 (mmm) cc_final: 0.8253 (mmm) REVERT: C 826 ASP cc_start: 0.7537 (p0) cc_final: 0.7186 (p0) REVERT: C 965 GLN cc_start: 0.7886 (tp40) cc_final: 0.7194 (tm-30) REVERT: C 976 ARG cc_start: 0.8471 (ttp80) cc_final: 0.8200 (ttt90) REVERT: C 1024 GLU cc_start: 0.8248 (pt0) cc_final: 0.7920 (pp20) REVERT: D 740 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8723 (tt) REVERT: D 979 ASN cc_start: 0.7384 (p0) cc_final: 0.6542 (p0) REVERT: D 980 THR cc_start: 0.7109 (OUTLIER) cc_final: 0.6705 (t) REVERT: D 1040 MET cc_start: 0.4976 (ptp) cc_final: 0.4314 (pmm) REVERT: E 55 GLU cc_start: 0.7012 (pp20) cc_final: 0.6391 (pp20) REVERT: E 67 ARG cc_start: 0.8546 (ttp80) cc_final: 0.7984 (tpp-160) REVERT: E 71 GLU cc_start: 0.9037 (tt0) cc_final: 0.8496 (tm-30) REVERT: F 141 ILE cc_start: 0.8101 (OUTLIER) cc_final: 0.7798 (mt) REVERT: F 322 MET cc_start: 0.6573 (tpt) cc_final: 0.3879 (ptt) REVERT: F 474 MET cc_start: 0.7219 (tpp) cc_final: 0.6846 (mmm) REVERT: F 489 MET cc_start: 0.4100 (ptp) cc_final: 0.2147 (ttt) outliers start: 85 outliers final: 57 residues processed: 257 average time/residue: 0.1731 time to fit residues: 74.6568 Evaluate side-chains 232 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 170 time to evaluate : 1.052 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 67 GLU Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 164 ASP Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 15 ASP Chi-restraints excluded: chain B residue 61 ILE Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 70 THR Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 232 VAL Chi-restraints excluded: chain C residue 7 GLU Chi-restraints excluded: chain C residue 131 THR Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 217 THR Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 655 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 685 MET Chi-restraints excluded: chain C residue 702 THR Chi-restraints excluded: chain C residue 727 VAL Chi-restraints excluded: chain C residue 741 MET Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 1056 VAL Chi-restraints excluded: chain C residue 1225 VAL Chi-restraints excluded: chain C residue 1241 ASP Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 124 ILE Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 237 MET Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 381 ILE Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 651 HIS Chi-restraints excluded: chain D residue 701 LEU Chi-restraints excluded: chain D residue 740 LEU Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 848 VAL Chi-restraints excluded: chain D residue 922 SER Chi-restraints excluded: chain D residue 980 THR Chi-restraints excluded: chain D residue 1176 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1337 VAL Chi-restraints excluded: chain E residue 10 VAL Chi-restraints excluded: chain E residue 21 LEU Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain F residue 141 ILE Chi-restraints excluded: chain F residue 480 PRO Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 199 optimal weight: 1.9990 chunk 138 optimal weight: 9.9990 chunk 349 optimal weight: 0.9980 chunk 162 optimal weight: 4.9990 chunk 36 optimal weight: 20.0000 chunk 171 optimal weight: 0.9990 chunk 334 optimal weight: 9.9990 chunk 297 optimal weight: 9.9990 chunk 77 optimal weight: 0.3980 chunk 291 optimal weight: 20.0000 chunk 103 optimal weight: 0.9990 overall best weight: 1.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1257 GLN ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3760 r_free = 0.3760 target = 0.110155 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3264 r_free = 0.3264 target = 0.081595 restraints weight = 73906.384| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.080704 restraints weight = 65715.804| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3237 r_free = 0.3237 target = 0.081163 restraints weight = 72030.438| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3246 r_free = 0.3246 target = 0.081630 restraints weight = 46937.795| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.082128 restraints weight = 41588.187| |-----------------------------------------------------------------------------| r_work (final): 0.3241 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7989 moved from start: 0.5039 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 30450 Z= 0.112 Angle : 0.547 10.199 41481 Z= 0.285 Chirality : 0.041 0.288 4725 Planarity : 0.004 0.044 5115 Dihedral : 14.766 142.800 4942 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.70 % Favored : 96.30 % Rotamer: Outliers : 1.87 % Allowed : 17.33 % Favored : 80.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.13 (0.14), residues: 3539 helix: 1.41 (0.14), residues: 1453 sheet: 0.25 (0.27), residues: 350 loop : -1.12 (0.15), residues: 1736 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG D1372 TYR 0.025 0.001 TYR D 165 PHE 0.018 0.001 PHE C1025 TRP 0.063 0.002 TRP F 315 HIS 0.008 0.001 HIS B 128 Details of bonding type rmsd covalent geometry : bond 0.00244 (30448) covalent geometry : angle 0.54747 (41481) hydrogen bonds : bond 0.03787 ( 1331) hydrogen bonds : angle 4.09388 ( 3750) metal coordination : bond 0.00100 ( 2) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 249 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 191 time to evaluate : 1.014 Fit side-chains revert: symmetry clash Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: A 93 GLN cc_start: 0.7690 (tm-30) cc_final: 0.7379 (tm-30) REVERT: A 232 VAL cc_start: 0.7331 (OUTLIER) cc_final: 0.7081 (p) REVERT: C 7 GLU cc_start: 0.8151 (OUTLIER) cc_final: 0.7937 (pm20) REVERT: C 185 ASP cc_start: 0.8055 (t70) cc_final: 0.7627 (t0) REVERT: C 213 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8550 (mt) REVERT: C 217 THR cc_start: 0.8008 (OUTLIER) cc_final: 0.7318 (m) REVERT: C 341 LEU cc_start: 0.7127 (pt) cc_final: 0.6586 (mm) REVERT: C 370 MET cc_start: 0.8533 (mmm) cc_final: 0.8264 (mmm) REVERT: C 826 ASP cc_start: 0.7557 (p0) cc_final: 0.7260 (p0) REVERT: C 965 GLN cc_start: 0.7733 (tp40) cc_final: 0.7136 (tm-30) REVERT: D 165 TYR cc_start: 0.7744 (t80) cc_final: 0.7277 (t80) REVERT: D 404 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7496 (pm20) REVERT: E 55 GLU cc_start: 0.7092 (pp20) cc_final: 0.6447 (pp20) REVERT: E 67 ARG cc_start: 0.8471 (ttp80) cc_final: 0.7923 (tpp-160) REVERT: E 71 GLU cc_start: 0.9097 (tt0) cc_final: 0.8668 (tm-30) REVERT: F 322 MET cc_start: 0.7147 (tpt) cc_final: 0.4254 (ptt) REVERT: F 474 MET cc_start: 0.7183 (tpp) cc_final: 0.6812 (mmm) REVERT: F 489 MET cc_start: 0.3575 (ptp) cc_final: 0.2062 (ttt) outliers start: 58 outliers final: 39 residues processed: 235 average time/residue: 0.1725 time to fit residues: 68.2089 Evaluate side-chains 216 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 172 time to evaluate : 1.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 232 VAL Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 15 ASP Chi-restraints excluded: chain B residue 61 ILE Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 232 VAL Chi-restraints excluded: chain C residue 7 GLU Chi-restraints excluded: chain C residue 131 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 217 THR Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 702 THR Chi-restraints excluded: chain C residue 727 VAL Chi-restraints excluded: chain C residue 741 MET Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 1056 VAL Chi-restraints excluded: chain C residue 1289 GLU Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 237 MET Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 253 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 404 GLU Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 701 LEU Chi-restraints excluded: chain D residue 865 HIS Chi-restraints excluded: chain D residue 1176 VAL Chi-restraints excluded: chain D residue 1337 VAL Chi-restraints excluded: chain E residue 21 LEU Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain F residue 480 PRO Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 168 optimal weight: 8.9990 chunk 263 optimal weight: 1.9990 chunk 242 optimal weight: 6.9990 chunk 157 optimal weight: 0.9980 chunk 182 optimal weight: 2.9990 chunk 239 optimal weight: 3.9990 chunk 113 optimal weight: 1.9990 chunk 61 optimal weight: 2.9990 chunk 103 optimal weight: 0.9990 chunk 119 optimal weight: 0.9990 chunk 39 optimal weight: 20.0000 overall best weight: 1.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1008 GLN D 153 ASN D 708 ASN ** D1044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 73 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 = 0.3749 r_free = 0.3749 target = 0.109476 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3252 r_free = 0.3252 target = 0.080913 restraints weight = 74255.585| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3215 r_free = 0.3215 target = 0.080001 restraints weight = 65491.928| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3224 r_free = 0.3224 target = 0.080464 restraints weight = 71048.047| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3233 r_free = 0.3233 target = 0.080915 restraints weight = 46202.023| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.081598 restraints weight = 41033.131| |-----------------------------------------------------------------------------| r_work (final): 0.3230 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8005 moved from start: 0.5271 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 30450 Z= 0.121 Angle : 0.555 10.934 41481 Z= 0.288 Chirality : 0.041 0.333 4725 Planarity : 0.004 0.044 5115 Dihedral : 14.737 143.068 4940 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 7.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.81 % Favored : 96.19 % Rotamer: Outliers : 1.84 % Allowed : 18.18 % Favored : 79.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.20 (0.14), residues: 3539 helix: 1.44 (0.14), residues: 1455 sheet: 0.25 (0.27), residues: 352 loop : -1.06 (0.15), residues: 1732 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG F 363 TYR 0.021 0.001 TYR D 165 PHE 0.016 0.001 PHE C1025 TRP 0.049 0.002 TRP F 315 HIS 0.007 0.001 HIS B 128 Details of bonding type rmsd covalent geometry : bond 0.00269 (30448) covalent geometry : angle 0.55454 (41481) hydrogen bonds : bond 0.03860 ( 1331) hydrogen bonds : angle 4.05711 ( 3750) metal coordination : bond 0.00248 ( 2) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 181 time to evaluate : 1.106 Fit side-chains revert: symmetry clash Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: A 93 GLN cc_start: 0.7644 (OUTLIER) cc_final: 0.7351 (tm-30) REVERT: B 18 GLN cc_start: 0.6491 (pt0) cc_final: 0.5309 (pm20) REVERT: C 7 GLU cc_start: 0.8236 (OUTLIER) cc_final: 0.8024 (pm20) REVERT: C 185 ASP cc_start: 0.8104 (t70) cc_final: 0.7678 (t0) REVERT: C 213 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8559 (mt) REVERT: C 217 THR cc_start: 0.8029 (OUTLIER) cc_final: 0.7422 (m) REVERT: C 315 MET cc_start: 0.7689 (ppp) cc_final: 0.7196 (ppp) REVERT: C 341 LEU cc_start: 0.7178 (pt) cc_final: 0.6658 (mm) REVERT: C 370 MET cc_start: 0.8501 (mmm) cc_final: 0.8182 (mmm) REVERT: C 635 THR cc_start: 0.9295 (OUTLIER) cc_final: 0.8917 (p) REVERT: C 826 ASP cc_start: 0.7525 (p0) cc_final: 0.7255 (p0) REVERT: C 965 GLN cc_start: 0.7712 (tp40) cc_final: 0.7177 (tm-30) REVERT: C 989 LEU cc_start: 0.4798 (mm) cc_final: 0.4281 (mm) REVERT: C 1085 MET cc_start: 0.9164 (mmm) cc_final: 0.8881 (mmm) REVERT: D 157 GLN cc_start: 0.9215 (OUTLIER) cc_final: 0.8481 (pm20) REVERT: D 1040 MET cc_start: 0.5238 (ptp) cc_final: 0.4808 (pmm) REVERT: E 55 GLU cc_start: 0.7080 (pp20) cc_final: 0.6428 (pp20) REVERT: E 67 ARG cc_start: 0.8482 (ttp80) cc_final: 0.7936 (tpp-160) REVERT: E 69 ARG cc_start: 0.8402 (tpp80) cc_final: 0.8029 (tpp80) REVERT: E 71 GLU cc_start: 0.9126 (tt0) cc_final: 0.8766 (tm-30) REVERT: E 73 GLN cc_start: 0.7193 (pp30) cc_final: 0.6979 (pm20) REVERT: F 322 MET cc_start: 0.7064 (tpt) cc_final: 0.4406 (ptt) REVERT: F 474 MET cc_start: 0.7205 (tpp) cc_final: 0.6845 (mmm) REVERT: F 489 MET cc_start: 0.3467 (ptp) cc_final: 0.2074 (ttt) outliers start: 57 outliers final: 46 residues processed: 223 average time/residue: 0.1732 time to fit residues: 64.6915 Evaluate side-chains 222 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 170 time to evaluate : 1.108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 93 GLN Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 61 ILE Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 232 VAL Chi-restraints excluded: chain C residue 7 GLU Chi-restraints excluded: chain C residue 131 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 217 THR Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 635 THR Chi-restraints excluded: chain C residue 655 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 702 THR Chi-restraints excluded: chain C residue 727 VAL Chi-restraints excluded: chain C residue 741 MET Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 1056 VAL Chi-restraints excluded: chain C residue 1225 VAL Chi-restraints excluded: chain C residue 1289 GLU Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 237 MET Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 253 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 381 ILE Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 701 LEU Chi-restraints excluded: chain D residue 865 HIS Chi-restraints excluded: chain D residue 1176 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1337 VAL Chi-restraints excluded: chain E residue 21 LEU Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain F residue 480 PRO Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 74 optimal weight: 5.9990 chunk 114 optimal weight: 0.7980 chunk 89 optimal weight: 5.9990 chunk 26 optimal weight: 7.9990 chunk 290 optimal weight: 1.9990 chunk 240 optimal weight: 7.9990 chunk 235 optimal weight: 0.8980 chunk 83 optimal weight: 9.9990 chunk 230 optimal weight: 0.9980 chunk 271 optimal weight: 0.9990 chunk 212 optimal weight: 6.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1044 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3756 r_free = 0.3756 target = 0.109842 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3264 r_free = 0.3264 target = 0.081517 restraints weight = 73943.708| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3213 r_free = 0.3213 target = 0.079922 restraints weight = 62254.010| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3229 r_free = 0.3229 target = 0.080794 restraints weight = 66493.850| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3234 r_free = 0.3234 target = 0.081038 restraints weight = 44263.415| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3247 r_free = 0.3247 target = 0.081721 restraints weight = 39984.619| |-----------------------------------------------------------------------------| r_work (final): 0.3230 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8011 moved from start: 0.5384 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 30450 Z= 0.111 Angle : 0.547 11.501 41481 Z= 0.282 Chirality : 0.041 0.357 4725 Planarity : 0.003 0.048 5115 Dihedral : 14.682 142.223 4940 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.53 % Favored : 96.47 % Rotamer: Outliers : 2.01 % Allowed : 18.25 % Favored : 79.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.29 (0.14), residues: 3539 helix: 1.52 (0.14), residues: 1452 sheet: 0.35 (0.27), residues: 348 loop : -1.01 (0.15), residues: 1739 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.000 ARG F 150 TYR 0.027 0.001 TYR C 291 PHE 0.015 0.001 PHE C1025 TRP 0.031 0.002 TRP C 997 HIS 0.003 0.000 HIS A 23 Details of bonding type rmsd covalent geometry : bond 0.00244 (30448) covalent geometry : angle 0.54723 (41481) hydrogen bonds : bond 0.03637 ( 1331) hydrogen bonds : angle 4.00855 ( 3750) metal coordination : bond 0.00120 ( 2) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 188 time to evaluate : 2.010 Fit side-chains revert: symmetry clash revert: symmetry clash Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: A 93 GLN cc_start: 0.7615 (tm-30) cc_final: 0.7341 (tm-30) REVERT: B 18 GLN cc_start: 0.6537 (pt0) cc_final: 0.5384 (pm20) REVERT: C 7 GLU cc_start: 0.8187 (OUTLIER) cc_final: 0.7973 (pm20) REVERT: C 185 ASP cc_start: 0.8069 (t70) cc_final: 0.7666 (t0) REVERT: C 213 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8554 (mt) REVERT: C 217 THR cc_start: 0.8017 (OUTLIER) cc_final: 0.7468 (m) REVERT: C 315 MET cc_start: 0.7484 (ppp) cc_final: 0.6951 (ppp) REVERT: C 341 LEU cc_start: 0.7191 (pt) cc_final: 0.6664 (mm) REVERT: C 635 THR cc_start: 0.9378 (OUTLIER) cc_final: 0.8978 (p) REVERT: C 826 ASP cc_start: 0.7529 (p0) cc_final: 0.7291 (p0) REVERT: C 965 GLN cc_start: 0.7827 (tp40) cc_final: 0.7306 (tm-30) REVERT: C 1085 MET cc_start: 0.9138 (mmm) cc_final: 0.8873 (mmm) REVERT: D 404 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7597 (pm20) REVERT: D 740 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8661 (tt) REVERT: D 1040 MET cc_start: 0.5156 (ptp) cc_final: 0.4283 (pmm) REVERT: E 55 GLU cc_start: 0.7072 (pp20) cc_final: 0.6415 (pp20) REVERT: E 67 ARG cc_start: 0.8439 (ttp80) cc_final: 0.7878 (tpp-160) REVERT: E 71 GLU cc_start: 0.9191 (tt0) cc_final: 0.8663 (tm-30) REVERT: F 150 ARG cc_start: 0.7810 (mmp80) cc_final: 0.6358 (mmp80) REVERT: F 322 MET cc_start: 0.7021 (tpt) cc_final: 0.4385 (ptt) REVERT: F 474 MET cc_start: 0.7179 (tpp) cc_final: 0.6823 (mmm) REVERT: F 489 MET cc_start: 0.3398 (OUTLIER) cc_final: 0.2087 (ttt) outliers start: 62 outliers final: 46 residues processed: 235 average time/residue: 0.1725 time to fit residues: 68.5024 Evaluate side-chains 227 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 174 time to evaluate : 1.111 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain B residue 15 ASP Chi-restraints excluded: chain B residue 28 LEU Chi-restraints excluded: chain B residue 61 ILE Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 232 VAL Chi-restraints excluded: chain C residue 7 GLU Chi-restraints excluded: chain C residue 131 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 217 THR Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 635 THR Chi-restraints excluded: chain C residue 655 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 702 THR Chi-restraints excluded: chain C residue 727 VAL Chi-restraints excluded: chain C residue 741 MET Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 1056 VAL Chi-restraints excluded: chain C residue 1225 VAL Chi-restraints excluded: chain C residue 1289 GLU Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 237 MET Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 253 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 404 GLU Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 651 HIS Chi-restraints excluded: chain D residue 740 LEU Chi-restraints excluded: chain D residue 865 HIS Chi-restraints excluded: chain D residue 922 SER Chi-restraints excluded: chain D residue 1176 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1337 VAL Chi-restraints excluded: chain E residue 21 LEU Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain F residue 480 PRO Chi-restraints excluded: chain F residue 489 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 298 optimal weight: 5.9990 chunk 256 optimal weight: 9.9990 chunk 350 optimal weight: 2.9990 chunk 39 optimal weight: 8.9990 chunk 322 optimal weight: 9.9990 chunk 59 optimal weight: 2.9990 chunk 255 optimal weight: 9.9990 chunk 35 optimal weight: 0.3980 chunk 210 optimal weight: 0.0050 chunk 21 optimal weight: 2.9990 chunk 349 optimal weight: 0.8980 overall best weight: 1.4598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1044 GLN ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.109085 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3242 r_free = 0.3242 target = 0.080389 restraints weight = 73808.437| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3180 r_free = 0.3180 target = 0.078127 restraints weight = 59195.846| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3205 r_free = 0.3205 target = 0.079446 restraints weight = 60761.859| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3204 r_free = 0.3204 target = 0.079397 restraints weight = 42201.691| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3208 r_free = 0.3208 target = 0.079637 restraints weight = 38788.990| |-----------------------------------------------------------------------------| r_work (final): 0.3190 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8055 moved from start: 0.5566 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 30450 Z= 0.122 Angle : 0.560 11.908 41481 Z= 0.288 Chirality : 0.041 0.363 4725 Planarity : 0.004 0.053 5115 Dihedral : 14.687 142.651 4940 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 7.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.90 % Favored : 96.10 % Rotamer: Outliers : 1.94 % Allowed : 18.61 % Favored : 79.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.32 (0.14), residues: 3539 helix: 1.52 (0.14), residues: 1456 sheet: 0.38 (0.27), residues: 362 loop : -0.98 (0.15), residues: 1721 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG F 150 TYR 0.021 0.001 TYR F 148 PHE 0.014 0.001 PHE C1025 TRP 0.029 0.002 TRP C 997 HIS 0.004 0.001 HIS B 37 Details of bonding type rmsd covalent geometry : bond 0.00273 (30448) covalent geometry : angle 0.55999 (41481) hydrogen bonds : bond 0.03752 ( 1331) hydrogen bonds : angle 3.99520 ( 3750) metal coordination : bond 0.00229 ( 2) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7078 Ramachandran restraints generated. 3539 Oldfield, 0 Emsley, 3539 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 178 time to evaluate : 1.119 Fit side-chains revert: symmetry clash Corrupt residue: chain: F residue: PRO 480 >>> skipping REVERT: B 18 GLN cc_start: 0.6768 (pt0) cc_final: 0.5795 (pm20) REVERT: C 7 GLU cc_start: 0.8273 (OUTLIER) cc_final: 0.8069 (pm20) REVERT: C 185 ASP cc_start: 0.8110 (t70) cc_final: 0.7684 (t0) REVERT: C 217 THR cc_start: 0.8005 (OUTLIER) cc_final: 0.7484 (m) REVERT: C 315 MET cc_start: 0.7515 (ppp) cc_final: 0.6941 (ppp) REVERT: C 341 LEU cc_start: 0.7344 (pt) cc_final: 0.6828 (mm) REVERT: C 635 THR cc_start: 0.9385 (OUTLIER) cc_final: 0.8991 (p) REVERT: C 826 ASP cc_start: 0.7609 (p0) cc_final: 0.7370 (p0) REVERT: C 965 GLN cc_start: 0.7862 (tp40) cc_final: 0.7349 (tm-30) REVERT: C 1085 MET cc_start: 0.9129 (mmm) cc_final: 0.8830 (mmm) REVERT: D 404 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7584 (pm20) REVERT: D 740 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8616 (tt) REVERT: E 55 GLU cc_start: 0.7069 (pp20) cc_final: 0.6405 (pp20) REVERT: E 67 ARG cc_start: 0.8465 (ttp80) cc_final: 0.7885 (tpp-160) REVERT: E 69 ARG cc_start: 0.8892 (tpp80) cc_final: 0.8431 (mmp80) REVERT: E 71 GLU cc_start: 0.9199 (tt0) cc_final: 0.8616 (tm-30) REVERT: F 322 MET cc_start: 0.7158 (tpt) cc_final: 0.4503 (ptt) REVERT: F 377 LYS cc_start: 0.9019 (tttt) cc_final: 0.8783 (tmtt) REVERT: F 474 MET cc_start: 0.7185 (tpp) cc_final: 0.6841 (mmm) REVERT: F 489 MET cc_start: 0.3295 (OUTLIER) cc_final: 0.2136 (ttt) outliers start: 60 outliers final: 49 residues processed: 224 average time/residue: 0.1788 time to fit residues: 66.3706 Evaluate side-chains 227 residues out of total 3043 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 172 time to evaluate : 1.057 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 67 GLU Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain B residue 61 ILE Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 232 VAL Chi-restraints excluded: chain C residue 7 GLU Chi-restraints excluded: chain C residue 131 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 217 THR Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 635 THR Chi-restraints excluded: chain C residue 655 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 702 THR Chi-restraints excluded: chain C residue 727 VAL Chi-restraints excluded: chain C residue 741 MET Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 1056 VAL Chi-restraints excluded: chain C residue 1225 VAL Chi-restraints excluded: chain C residue 1289 GLU Chi-restraints excluded: chain C residue 1339 LEU Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 88 CYS Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 237 MET Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 253 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 404 GLU Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 651 HIS Chi-restraints excluded: chain D residue 740 LEU Chi-restraints excluded: chain D residue 865 HIS Chi-restraints excluded: chain D residue 922 SER Chi-restraints excluded: chain D residue 1176 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1337 VAL Chi-restraints excluded: chain E residue 21 LEU Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain E residue 56 GLU Chi-restraints excluded: chain F residue 480 PRO Chi-restraints excluded: chain F residue 489 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 361 random chunks: chunk 353 optimal weight: 8.9990 chunk 310 optimal weight: 10.0000 chunk 270 optimal weight: 10.0000 chunk 246 optimal weight: 0.9990 chunk 254 optimal weight: 4.9990 chunk 41 optimal weight: 5.9990 chunk 21 optimal weight: 1.9990 chunk 154 optimal weight: 6.9990 chunk 133 optimal weight: 5.9990 chunk 218 optimal weight: 0.0770 chunk 74 optimal weight: 5.9990 overall best weight: 2.8146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3705 r_free = 0.3705 target = 0.106645 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3202 r_free = 0.3202 target = 0.078553 restraints weight = 73769.771| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.076993 restraints weight = 60467.154| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3162 r_free = 0.3162 target = 0.077530 restraints weight = 69155.658| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3170 r_free = 0.3170 target = 0.077945 restraints weight = 44679.996| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3180 r_free = 0.3180 target = 0.078454 restraints weight = 39260.427| |-----------------------------------------------------------------------------| r_work (final): 0.3160 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8092 moved from start: 0.5916 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 30450 Z= 0.181 Angle : 0.622 12.024 41481 Z= 0.322 Chirality : 0.043 0.375 4725 Planarity : 0.004 0.046 5115 Dihedral : 14.842 146.535 4940 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 7.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.83 % Favored : 95.17 % Rotamer: Outliers : 2.07 % Allowed : 18.48 % Favored : 79.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.16 (0.14), residues: 3539 helix: 1.35 (0.14), residues: 1457 sheet: 0.33 (0.26), residues: 375 loop : -1.06 (0.15), residues: 1707 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG D 709 TYR 0.019 0.002 TYR D 165 PHE 0.016 0.001 PHE C 35 TRP 0.036 0.002 TRP C 997 HIS 0.007 0.001 HIS B 37 Details of bonding type rmsd covalent geometry : bond 0.00416 (30448) covalent geometry : angle 0.62186 (41481) hydrogen bonds : bond 0.04604 ( 1331) hydrogen bonds : angle 4.27454 ( 3750) metal coordination : bond 0.00576 ( 2) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4115.82 seconds wall clock time: 72 minutes 20.61 seconds (4340.61 seconds total)