Starting phenix.real_space_refine on Fri Feb 23 08:52:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sx4_25493/02_2024/7sx4_25493.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sx4_25493/02_2024/7sx4_25493.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sx4_25493/02_2024/7sx4_25493.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sx4_25493/02_2024/7sx4_25493.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sx4_25493/02_2024/7sx4_25493.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sx4_25493/02_2024/7sx4_25493.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.044 sd= 2.276 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: 5 Type Number sf(0) Gaussians P 2 5.49 5 S 298 5.16 5 C 24457 2.51 5 N 6208 2.21 5 O 6540 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 1530": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 37505 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 11319 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1383, 11319 Classifications: {'peptide': 1383} Incomplete info: {'backbone_only': 1} Link IDs: {'PCIS': 2, 'PTRANS': 49, 'TRANS': 1331} Chain breaks: 7 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TYS:plan-2': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 1241 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1241 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain breaks: 3 Chain: "C" Number of atoms: 926 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 926 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 2, 'TRANS': 111} Chain breaks: 5 Chain: "D" Number of atoms: 11012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1406, 11012 Classifications: {'peptide': 1406} Incomplete info: {'truncation_to_alanine': 74} Link IDs: {'PCIS': 1, 'PTRANS': 60, 'TRANS': 1344} Chain breaks: 30 Unresolved non-hydrogen bonds: 148 Unresolved non-hydrogen angles: 222 Unresolved non-hydrogen dihedrals: 74 Planarities with less than four sites: {'UNK:plan-1': 74} Unresolved non-hydrogen planarities: 74 Chain: "E" Number of atoms: 12799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1587, 12799 Classifications: {'peptide': 1587} Link IDs: {'PCIS': 1, 'PTRANS': 84, 'TRANS': 1501} Chain breaks: 27 Chain: "A" Number of atoms: 208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 208 Unusual residues: {'NAG': 2, 'PEV': 1, 'PGV': 1, 'Y01': 3} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 32 Unresolved non-hydrogen chiralities: 3 Time building chain proxies: 19.25, per 1000 atoms: 0.51 Number of scatterers: 37505 At special positions: 0 Unit cell: (200.617, 175.98, 285.088, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 298 16.00 P 2 15.00 O 6540 8.00 N 6208 7.00 C 24457 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=10, symmetry=0 Simple disulfide: pdb=" SG CYS A 207 " - pdb=" SG CYS A 239 " distance=2.04 Simple disulfide: pdb=" SG CYS A 229 " - pdb=" SG CYS A 245 " distance=2.03 Simple disulfide: pdb=" SG CYS A1046 " - pdb=" SG CYS A1057 " distance=2.03 Simple disulfide: pdb=" SG CYS A1405 " - pdb=" SG CYS A1417 " distance=2.03 Simple disulfide: pdb=" SG CYS B 191 " - pdb=" SG CYS B 261 " distance=2.03 Simple disulfide: pdb=" SG CYS B 226 " - pdb=" SG CYS B 313 " distance=2.03 Simple disulfide: pdb=" SG CYS B 304 " - pdb=" SG CYS B 341 " distance=2.03 Simple disulfide: pdb=" SG CYS B 324 " - pdb=" SG CYS B 377 " distance=2.03 Simple disulfide: pdb=" SG CYS B 330 " - pdb=" SG CYS B 376 " distance=2.03 Simple disulfide: pdb=" SG CYS B 334 " - pdb=" SG CYS B 361 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG A2102 " - " ASN A1064 " Time building additional restraints: 16.51 Conformation dependent library (CDL) restraints added in 6.7 seconds 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8964 Finding SS restraints... Secondary structure from input PDB file: 270 helices and 7 sheets defined 79.5% alpha, 0.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.54 Creating SS restraints... Processing helix chain 'A' and resid 35 through 56 removed outlier: 3.728A pdb=" N HIS A 39 " --> pdb=" O LYS A 35 " (cutoff:3.500A) Processing helix chain 'A' and resid 57 through 64 Processing helix chain 'A' and resid 64 through 89 removed outlier: 3.934A pdb=" N GLN A 68 " --> pdb=" O TYR A 64 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N TYR A 69 " --> pdb=" O PRO A 65 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL A 70 " --> pdb=" O PRO A 66 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N PHE A 72 " --> pdb=" O GLN A 68 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N MET A 79 " --> pdb=" O ASP A 75 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU A 85 " --> pdb=" O LEU A 81 " (cutoff:3.500A) Processing helix chain 'A' and resid 108 through 130 Processing helix chain 'A' and resid 137 through 144 removed outlier: 3.769A pdb=" N GLY A 140 " --> pdb=" O SER A 137 " (cutoff:3.500A) Processing helix chain 'A' and resid 145 through 148 Processing helix chain 'A' and resid 149 through 154 removed outlier: 3.968A pdb=" N ALA A 153 " --> pdb=" O ILE A 149 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N PHE A 154 " --> pdb=" O MET A 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 149 through 154' Processing helix chain 'A' and resid 154 through 159 Processing helix chain 'A' and resid 163 through 201 removed outlier: 4.117A pdb=" N ILE A 167 " --> pdb=" O PRO A 163 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY A 201 " --> pdb=" O VAL A 197 " (cutoff:3.500A) Processing helix chain 'A' and resid 218 through 222 Processing helix chain 'A' and resid 248 through 252 Processing helix chain 'A' and resid 254 through 259 Processing helix chain 'A' and resid 265 through 278 Processing helix chain 'A' and resid 281 through 293 Processing helix chain 'A' and resid 294 through 309 Processing helix chain 'A' and resid 311 through 333 removed outlier: 3.782A pdb=" N PHE A 317 " --> pdb=" O VAL A 313 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE A 318 " --> pdb=" O LYS A 314 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE A 332 " --> pdb=" O ILE A 328 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN A 333 " --> pdb=" O ARG A 329 " (cutoff:3.500A) Processing helix chain 'A' and resid 376 through 382 removed outlier: 4.008A pdb=" N ARG A 382 " --> pdb=" O GLN A 378 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 403 removed outlier: 3.587A pdb=" N HIS A 387 " --> pdb=" O SER A 383 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 447 removed outlier: 6.697A pdb=" N PHE A 442 " --> pdb=" O TRP A 438 " (cutoff:3.500A) removed outlier: 8.748A pdb=" N THR A 443 " --> pdb=" O CYS A 439 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY A 444 " --> pdb=" O LEU A 440 " (cutoff:3.500A) Processing helix chain 'A' and resid 448 through 465 Processing helix chain 'A' and resid 474 through 480 removed outlier: 3.599A pdb=" N GLN A 478 " --> pdb=" O PHE A 474 " (cutoff:3.500A) Processing helix chain 'A' and resid 481 through 488 Processing helix chain 'A' and resid 489 through 501 Processing helix chain 'A' and resid 502 through 529 removed outlier: 4.268A pdb=" N LEU A 506 " --> pdb=" O PRO A 502 " (cutoff:3.500A) Processing helix chain 'A' and resid 539 through 553 Processing helix chain 'A' and resid 555 through 567 Processing helix chain 'A' and resid 571 through 589 Processing helix chain 'A' and resid 589 through 603 Processing helix chain 'A' and resid 605 through 616 Processing helix chain 'A' and resid 629 through 631 No H-bonds generated for 'chain 'A' and resid 629 through 631' Processing helix chain 'A' and resid 632 through 637 removed outlier: 4.097A pdb=" N LYS A 636 " --> pdb=" O ARG A 632 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N PHE A 637 " --> pdb=" O ILE A 633 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 632 through 637' Processing helix chain 'A' and resid 659 through 669 removed outlier: 3.790A pdb=" N ARG A 669 " --> pdb=" O GLN A 665 " (cutoff:3.500A) Processing helix chain 'A' and resid 718 through 740 Processing helix chain 'A' and resid 818 through 830 Processing helix chain 'A' and resid 835 through 839 removed outlier: 3.556A pdb=" N ILE A 839 " --> pdb=" O PRO A 836 " (cutoff:3.500A) Processing helix chain 'A' and resid 844 through 856 Processing helix chain 'A' and resid 877 through 883 Processing helix chain 'A' and resid 886 through 905 removed outlier: 3.824A pdb=" N PHE A 905 " --> pdb=" O ILE A 901 " (cutoff:3.500A) Processing helix chain 'A' and resid 911 through 914 Processing helix chain 'A' and resid 915 through 938 removed outlier: 3.695A pdb=" N GLN A 919 " --> pdb=" O ALA A 915 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ILE A 920 " --> pdb=" O PRO A 916 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N ALA A 921 " --> pdb=" O THR A 917 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N GLU A 922 " --> pdb=" O LEU A 918 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N MET A 938 " --> pdb=" O ASN A 934 " (cutoff:3.500A) Processing helix chain 'A' and resid 952 through 972 Processing helix chain 'A' and resid 980 through 990 Processing helix chain 'A' and resid 991 through 993 No H-bonds generated for 'chain 'A' and resid 991 through 993' Processing helix chain 'A' and resid 994 through 1000 removed outlier: 3.913A pdb=" N LYS A 998 " --> pdb=" O LEU A 994 " (cutoff:3.500A) Processing helix chain 'A' and resid 1000 through 1013 removed outlier: 4.446A pdb=" N GLY A1013 " --> pdb=" O GLU A1009 " (cutoff:3.500A) Processing helix chain 'A' and resid 1013 through 1040 removed outlier: 3.582A pdb=" N ALA A1040 " --> pdb=" O VAL A1036 " (cutoff:3.500A) Processing helix chain 'A' and resid 1100 through 1113 removed outlier: 3.746A pdb=" N SER A1113 " --> pdb=" O PHE A1109 " (cutoff:3.500A) Processing helix chain 'A' and resid 1116 through 1129 removed outlier: 3.527A pdb=" N VAL A1120 " --> pdb=" O GLY A1116 " (cutoff:3.500A) Processing helix chain 'A' and resid 1132 through 1144 removed outlier: 3.918A pdb=" N ILE A1136 " --> pdb=" O HIS A1132 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE A1139 " --> pdb=" O TYR A1135 " (cutoff:3.500A) Processing helix chain 'A' and resid 1146 through 1164 removed outlier: 3.644A pdb=" N PHE A1151 " --> pdb=" O GLY A1147 " (cutoff:3.500A) Processing helix chain 'A' and resid 1169 through 1185 Processing helix chain 'A' and resid 1199 through 1208 removed outlier: 3.520A pdb=" N MET A1203 " --> pdb=" O PHE A1199 " (cutoff:3.500A) Processing helix chain 'A' and resid 1209 through 1226 removed outlier: 3.721A pdb=" N LYS A1213 " --> pdb=" O HIS A1209 " (cutoff:3.500A) Processing helix chain 'A' and resid 1227 through 1229 No H-bonds generated for 'chain 'A' and resid 1227 through 1229' Processing helix chain 'A' and resid 1237 through 1263 removed outlier: 3.561A pdb=" N LEU A1241 " --> pdb=" O VAL A1237 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL A1247 " --> pdb=" O THR A1243 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N PHE A1248 " --> pdb=" O MET A1244 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N MET A1263 " --> pdb=" O LYS A1259 " (cutoff:3.500A) Processing helix chain 'A' and resid 1264 through 1271 removed outlier: 4.063A pdb=" N SER A1271 " --> pdb=" O GLY A1267 " (cutoff:3.500A) Processing helix chain 'A' and resid 1271 through 1292 removed outlier: 3.539A pdb=" N PHE A1292 " --> pdb=" O VAL A1288 " (cutoff:3.500A) Processing helix chain 'A' and resid 1296 through 1313 Processing helix chain 'A' and resid 1313 through 1318 removed outlier: 4.349A pdb=" N LYS A1317 " --> pdb=" O SER A1313 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N HIS A1318 " --> pdb=" O ILE A1314 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1313 through 1318' Processing helix chain 'A' and resid 1319 through 1335 Processing helix chain 'A' and resid 1335 through 1358 Processing helix chain 'A' and resid 1374 through 1388 Processing helix chain 'A' and resid 1390 through 1399 Processing helix chain 'A' and resid 1419 through 1437 Processing helix chain 'A' and resid 1437 through 1454 removed outlier: 3.810A pdb=" N LEU A1441 " --> pdb=" O ILE A1437 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LEU A1442 " --> pdb=" O MET A1438 " (cutoff:3.500A) Processing helix chain 'A' and resid 1463 through 1478 Processing helix chain 'A' and resid 1486 through 1495 removed outlier: 3.600A pdb=" N VAL A1490 " --> pdb=" O PRO A1486 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N LYS A1491 " --> pdb=" O THR A1487 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N PHE A1492 " --> pdb=" O PHE A1488 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU A1493 " --> pdb=" O ARG A1489 " (cutoff:3.500A) Processing helix chain 'A' and resid 1498 through 1502 removed outlier: 3.666A pdb=" N LEU A1501 " --> pdb=" O ARG A1498 " (cutoff:3.500A) Processing helix chain 'A' and resid 1508 through 1523 removed outlier: 4.138A pdb=" N HIS A1523 " --> pdb=" O MET A1519 " (cutoff:3.500A) Processing helix chain 'A' and resid 1530 through 1541 Processing helix chain 'A' and resid 1543 through 1548 Processing helix chain 'A' and resid 1549 through 1584 Processing helix chain 'A' and resid 1585 through 1596 Processing helix chain 'B' and resid 186 through 191 removed outlier: 3.766A pdb=" N VAL B 190 " --> pdb=" O ASN B 186 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N CYS B 191 " --> pdb=" O ALA B 187 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 186 through 191' Processing helix chain 'B' and resid 217 through 221 removed outlier: 3.518A pdb=" N ASP B 220 " --> pdb=" O ASN B 217 " (cutoff:3.500A) Processing helix chain 'B' and resid 230 through 238 removed outlier: 3.695A pdb=" N LEU B 234 " --> pdb=" O THR B 230 " (cutoff:3.500A) Processing helix chain 'B' and resid 261 through 288 removed outlier: 3.585A pdb=" N LYS B 288 " --> pdb=" O SER B 284 " (cutoff:3.500A) Processing helix chain 'B' and resid 300 through 317 Processing helix chain 'B' and resid 331 through 341 removed outlier: 4.157A pdb=" N LEU B 335 " --> pdb=" O LYS B 331 " (cutoff:3.500A) Processing helix chain 'C' and resid 8 through 17 removed outlier: 3.607A pdb=" N GLU C 12 " --> pdb=" O GLU C 8 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N LYS C 14 " --> pdb=" O ILE C 10 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLU C 15 " --> pdb=" O ALA C 11 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE C 17 " --> pdb=" O PHE C 13 " (cutoff:3.500A) Processing helix chain 'C' and resid 33 through 38 removed outlier: 3.556A pdb=" N MET C 37 " --> pdb=" O LEU C 33 " (cutoff:3.500A) Processing helix chain 'C' and resid 39 through 41 No H-bonds generated for 'chain 'C' and resid 39 through 41' Processing helix chain 'C' and resid 47 through 54 removed outlier: 3.750A pdb=" N ASP C 51 " --> pdb=" O ALA C 47 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N MET C 52 " --> pdb=" O GLU C 48 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE C 53 " --> pdb=" O LEU C 49 " (cutoff:3.500A) Processing helix chain 'C' and resid 66 through 79 removed outlier: 3.819A pdb=" N ARG C 75 " --> pdb=" O THR C 71 " (cutoff:3.500A) Processing helix chain 'C' and resid 86 through 93 Processing helix chain 'C' and resid 102 through 112 Processing helix chain 'C' and resid 119 through 128 removed outlier: 3.919A pdb=" N ASP C 123 " --> pdb=" O ASP C 119 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N GLU C 124 " --> pdb=" O GLU C 120 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG C 127 " --> pdb=" O ASP C 123 " (cutoff:3.500A) Processing helix chain 'C' and resid 138 through 145 removed outlier: 3.614A pdb=" N PHE C 142 " --> pdb=" O ASN C 138 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 55 Processing helix chain 'D' and resid 86 through 105 Processing helix chain 'D' and resid 128 through 141 Processing helix chain 'D' and resid 148 through 165 Processing helix chain 'D' and resid 175 through 180 Processing helix chain 'D' and resid 181 through 184 Processing helix chain 'D' and resid 190 through 200 Processing helix chain 'D' and resid 200 through 206 Processing helix chain 'D' and resid 220 through 234 removed outlier: 4.339A pdb=" N SER D 224 " --> pdb=" O ASN D 220 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N SER D 225 " --> pdb=" O LEU D 221 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ILE D 229 " --> pdb=" O SER D 225 " (cutoff:3.500A) Processing helix chain 'D' and resid 236 through 251 removed outlier: 3.715A pdb=" N HIS D 240 " --> pdb=" O ASN D 236 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N TYR D 250 " --> pdb=" O CYS D 246 " (cutoff:3.500A) Processing helix chain 'D' and resid 253 through 265 removed outlier: 3.880A pdb=" N ASP D 257 " --> pdb=" O GLU D 253 " (cutoff:3.500A) Processing helix chain 'D' and resid 269 through 281 Processing helix chain 'D' and resid 282 through 285 Processing helix chain 'D' and resid 434 through 438 Processing helix chain 'D' and resid 439 through 456 Processing helix chain 'D' and resid 498 through 511 Processing helix chain 'D' and resid 519 through 538 Processing helix chain 'D' and resid 553 through 568 removed outlier: 4.582A pdb=" N LYS D 559 " --> pdb=" O GLN D 555 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N TRP D 560 " --> pdb=" O PHE D 556 " (cutoff:3.500A) Processing helix chain 'D' and resid 568 through 577 removed outlier: 3.704A pdb=" N MET D 572 " --> pdb=" O ARG D 568 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LEU D 576 " --> pdb=" O MET D 572 " (cutoff:3.500A) Processing helix chain 'D' and resid 596 through 611 Processing helix chain 'D' and resid 618 through 635 removed outlier: 4.429A pdb=" N GLU D 622 " --> pdb=" O GLN D 618 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N CYS D 623 " --> pdb=" O SER D 619 " (cutoff:3.500A) Proline residue: D 626 - end of helix Processing helix chain 'D' and resid 644 through 652 removed outlier: 3.638A pdb=" N LYS D 650 " --> pdb=" O GLU D 646 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N MET D 651 " --> pdb=" O VAL D 647 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N PHE D 652 " --> pdb=" O LEU D 648 " (cutoff:3.500A) Processing helix chain 'D' and resid 663 through 667 removed outlier: 3.705A pdb=" N PHE D 667 " --> pdb=" O MET D 663 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 663 through 667' Processing helix chain 'D' and resid 667 through 672 Processing helix chain 'D' and resid 678 through 695 removed outlier: 3.894A pdb=" N GLN D 682 " --> pdb=" O PRO D 678 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLN D 684 " --> pdb=" O SER D 680 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ALA D 685 " --> pdb=" O VAL D 681 " (cutoff:3.500A) Processing helix chain 'D' and resid 700 through 716 Processing helix chain 'D' and resid 796 through 815 removed outlier: 4.254A pdb=" N CYS D 800 " --> pdb=" O MET D 796 " (cutoff:3.500A) Processing helix chain 'D' and resid 825 through 841 Processing helix chain 'D' and resid 860 through 879 Processing helix chain 'D' and resid 950 through 964 removed outlier: 3.501A pdb=" N ARG D 954 " --> pdb=" O PRO D 950 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ALA D 964 " --> pdb=" O PHE D 960 " (cutoff:3.500A) Processing helix chain 'D' and resid 968 through 984 Processing helix chain 'D' and resid 987 through 996 removed outlier: 3.761A pdb=" N ARG D 993 " --> pdb=" O LEU D 989 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LYS D 994 " --> pdb=" O TYR D 990 " (cutoff:3.500A) Processing helix chain 'D' and resid 996 through 1007 Processing helix chain 'D' and resid 1007 through 1016 Processing helix chain 'D' and resid 1020 through 1036 removed outlier: 3.845A pdb=" N SER D1024 " --> pdb=" O PHE D1020 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU D1026 " --> pdb=" O GLN D1022 " (cutoff:3.500A) Proline residue: D1029 - end of helix Processing helix chain 'D' and resid 1039 through 1053 removed outlier: 3.923A pdb=" N ILE D1043 " --> pdb=" O HIS D1039 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN D1053 " --> pdb=" O ASN D1049 " (cutoff:3.500A) Processing helix chain 'D' and resid 1056 through 1073 removed outlier: 3.505A pdb=" N ARG D1060 " --> pdb=" O ASP D1056 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLU D1065 " --> pdb=" O PHE D1061 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N PHE D1073 " --> pdb=" O VAL D1069 " (cutoff:3.500A) Processing helix chain 'D' and resid 1082 through 1100 removed outlier: 3.565A pdb=" N LYS D1086 " --> pdb=" O ASN D1082 " (cutoff:3.500A) Processing helix chain 'D' and resid 1104 through 1116 removed outlier: 3.938A pdb=" N ASP D1116 " --> pdb=" O GLY D1112 " (cutoff:3.500A) Processing helix chain 'D' and resid 1119 through 1137 removed outlier: 3.574A pdb=" N THR D1136 " --> pdb=" O PHE D1132 " (cutoff:3.500A) Processing helix chain 'D' and resid 1140 through 1155 Processing helix chain 'D' and resid 1162 through 1181 Processing helix chain 'D' and resid 1209 through 1220 Processing helix chain 'D' and resid 1227 through 1232 removed outlier: 4.031A pdb=" N LYS D1232 " --> pdb=" O ARG D1228 " (cutoff:3.500A) Processing helix chain 'D' and resid 1273 through 1290 Processing helix chain 'D' and resid 1298 through 1316 Processing helix chain 'D' and resid 1328 through 1335 Processing helix chain 'D' and resid 1335 through 1352 removed outlier: 3.619A pdb=" N GLY D1344 " --> pdb=" O ALA D1340 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ALA D1346 " --> pdb=" O ILE D1342 " (cutoff:3.500A) removed outlier: 5.735A pdb=" N GLN D1347 " --> pdb=" O ALA D1343 " (cutoff:3.500A) Processing helix chain 'D' and resid 1352 through 1372 removed outlier: 3.815A pdb=" N HIS D1358 " --> pdb=" O ASN D1354 " (cutoff:3.500A) Proline residue: D1361 - end of helix removed outlier: 3.675A pdb=" N SER D1371 " --> pdb=" O LEU D1367 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N CYS D1372 " --> pdb=" O LYS D1368 " (cutoff:3.500A) Processing helix chain 'D' and resid 1374 through 1379 removed outlier: 3.501A pdb=" N PHE D1379 " --> pdb=" O ARG D1376 " (cutoff:3.500A) Processing helix chain 'D' and resid 1386 through 1390 removed outlier: 3.833A pdb=" N SER D1389 " --> pdb=" O SER D1386 " (cutoff:3.500A) Processing helix chain 'D' and resid 1391 through 1409 removed outlier: 3.957A pdb=" N GLN D1396 " --> pdb=" O PRO D1392 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N MET D1397 " --> pdb=" O HIS D1393 " (cutoff:3.500A) Processing helix chain 'D' and resid 1413 through 1433 removed outlier: 4.233A pdb=" N LYS D1418 " --> pdb=" O CYS D1414 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N ILE D1419 " --> pdb=" O ASP D1415 " (cutoff:3.500A) Processing helix chain 'D' and resid 2019 through 2037 Processing helix chain 'D' and resid 2037 through 2042 Processing helix chain 'D' and resid 2044 through 2058 removed outlier: 3.530A pdb=" N LEU D2055 " --> pdb=" O SER D2051 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER D2058 " --> pdb=" O ARG D2054 " (cutoff:3.500A) Processing helix chain 'D' and resid 2073 through 2090 removed outlier: 3.568A pdb=" N VAL D2077 " --> pdb=" O ASN D2073 " (cutoff:3.500A) Processing helix chain 'D' and resid 2093 through 2100 removed outlier: 3.500A pdb=" N GLN D2097 " --> pdb=" O GLY D2093 " (cutoff:3.500A) Processing helix chain 'D' and resid 2107 through 2116 removed outlier: 3.529A pdb=" N THR D2111 " --> pdb=" O THR D2107 " (cutoff:3.500A) Processing helix chain 'D' and resid 2123 through 2138 Processing helix chain 'D' and resid 2144 through 2159 removed outlier: 3.768A pdb=" N ILE D2148 " --> pdb=" O GLY D2144 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N CYS D2150 " --> pdb=" O ALA D2146 " (cutoff:3.500A) Processing helix chain 'D' and resid 2169 through 2182 removed outlier: 3.852A pdb=" N ALA D2182 " --> pdb=" O GLN D2178 " (cutoff:3.500A) Processing helix chain 'D' and resid 2183 through 2187 Processing helix chain 'D' and resid 2194 through 2206 removed outlier: 4.271A pdb=" N LEU D2198 " --> pdb=" O LEU D2194 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS D2206 " --> pdb=" O ILE D2202 " (cutoff:3.500A) Processing helix chain 'D' and resid 2209 through 2215 removed outlier: 3.872A pdb=" N SER D2215 " --> pdb=" O ASN D2211 " (cutoff:3.500A) Processing helix chain 'D' and resid 2216 through 2231 Processing helix chain 'D' and resid 2234 through 2249 removed outlier: 3.857A pdb=" N LEU D2238 " --> pdb=" O THR D2234 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG D2247 " --> pdb=" O GLY D2243 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N PHE D2249 " --> pdb=" O CYS D2245 " (cutoff:3.500A) Processing helix chain 'D' and resid 2251 through 2256 Processing helix chain 'D' and resid 2256 through 2271 Processing helix chain 'D' and resid 2277 through 2293 Processing helix chain 'D' and resid 2317 through 2323 removed outlier: 3.855A pdb=" N CYS D2320 " --> pdb=" O ALA D2317 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLN D2323 " --> pdb=" O CYS D2320 " (cutoff:3.500A) Processing helix chain 'D' and resid 2324 through 2334 removed outlier: 3.981A pdb=" N ASP D2334 " --> pdb=" O ASP D2330 " (cutoff:3.500A) Processing helix chain 'D' and resid 2336 through 2343 Processing helix chain 'D' and resid 2356 through 2378 Processing helix chain 'D' and resid 2383 through 2388 Processing helix chain 'D' and resid 2389 through 2393 removed outlier: 3.509A pdb=" N TYR D2392 " --> pdb=" O PRO D2389 " (cutoff:3.500A) Processing helix chain 'D' and resid 2407 through 2429 Processing helix chain 'D' and resid 2440 through 2442 No H-bonds generated for 'chain 'D' and resid 2440 through 2442' Processing helix chain 'D' and resid 2443 through 2458 removed outlier: 3.679A pdb=" N ILE D2454 " --> pdb=" O HIS D2450 " (cutoff:3.500A) Processing helix chain 'D' and resid 2471 through 2490 removed outlier: 3.532A pdb=" N ALA D2479 " --> pdb=" O ALA D2475 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLN D2480 " --> pdb=" O PHE D2476 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ALA D2490 " --> pdb=" O CYS D2486 " (cutoff:3.500A) Processing helix chain 'D' and resid 2504 through 2527 Proline residue: D2518 - end of helix removed outlier: 3.759A pdb=" N ASN D2527 " --> pdb=" O LEU D2523 " (cutoff:3.500A) Processing helix chain 'D' and resid 2531 through 2548 Processing helix chain 'D' and resid 2550 through 2566 removed outlier: 4.290A pdb=" N VAL D2554 " --> pdb=" O SER D2550 " (cutoff:3.500A) Proline residue: D2558 - end of helix Proline residue: D2562 - end of helix Processing helix chain 'D' and resid 2575 through 2585 Processing helix chain 'D' and resid 2605 through 2625 Processing helix chain 'E' and resid 22 through 34 removed outlier: 3.768A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N THR E 30 " --> pdb=" O LEU E 26 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N PHE E 33 " --> pdb=" O GLN E 29 " (cutoff:3.500A) Processing helix chain 'E' and resid 43 through 55 removed outlier: 4.043A pdb=" N VAL E 47 " --> pdb=" O GLU E 43 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N SER E 48 " --> pdb=" O ALA E 44 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU E 53 " --> pdb=" O PHE E 49 " (cutoff:3.500A) Processing helix chain 'E' and resid 76 through 94 Proline residue: E 83 - end of helix Processing helix chain 'E' and resid 108 through 121 Processing helix chain 'E' and resid 182 through 193 Processing helix chain 'E' and resid 195 through 200 removed outlier: 4.257A pdb=" N LYS E 200 " --> pdb=" O VAL E 196 " (cutoff:3.500A) Processing helix chain 'E' and resid 214 through 220 removed outlier: 3.873A pdb=" N GLU E 220 " --> pdb=" O GLN E 216 " (cutoff:3.500A) Processing helix chain 'E' and resid 226 through 231 removed outlier: 4.207A pdb=" N ALA E 231 " --> pdb=" O SER E 227 " (cutoff:3.500A) Processing helix chain 'E' and resid 329 through 339 removed outlier: 3.814A pdb=" N LEU E 339 " --> pdb=" O LEU E 335 " (cutoff:3.500A) Processing helix chain 'E' and resid 344 through 365 Processing helix chain 'E' and resid 654 through 665 removed outlier: 3.511A pdb=" N ASN E 665 " --> pdb=" O TYR E 661 " (cutoff:3.500A) Processing helix chain 'E' and resid 669 through 687 Processing helix chain 'E' and resid 786 through 798 Processing helix chain 'E' and resid 819 through 836 removed outlier: 4.212A pdb=" N PHE E 823 " --> pdb=" O ARG E 819 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS E 836 " --> pdb=" O THR E 832 " (cutoff:3.500A) Processing helix chain 'E' and resid 842 through 853 removed outlier: 3.578A pdb=" N ASN E 851 " --> pdb=" O ARG E 847 " (cutoff:3.500A) Processing helix chain 'E' and resid 854 through 867 Processing helix chain 'E' and resid 896 through 914 removed outlier: 5.331A pdb=" N LYS E 906 " --> pdb=" O SER E 902 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N SER E 907 " --> pdb=" O ALA E 903 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N SER E 914 " --> pdb=" O THR E 910 " (cutoff:3.500A) Processing helix chain 'E' and resid 915 through 921 removed outlier: 3.765A pdb=" N SER E 921 " --> pdb=" O HIS E 917 " (cutoff:3.500A) Processing helix chain 'E' and resid 924 through 941 removed outlier: 3.574A pdb=" N TYR E 928 " --> pdb=" O ASN E 924 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASP E 930 " --> pdb=" O GLY E 926 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ALA E 941 " --> pdb=" O PHE E 937 " (cutoff:3.500A) Processing helix chain 'E' and resid 944 through 951 removed outlier: 3.695A pdb=" N ARG E 948 " --> pdb=" O ASN E 944 " (cutoff:3.500A) Processing helix chain 'E' and resid 951 through 956 Processing helix chain 'E' and resid 1176 through 1192 Processing helix chain 'E' and resid 1201 through 1208 Processing helix chain 'E' and resid 1214 through 1235 Processing helix chain 'E' and resid 1268 through 1293 removed outlier: 3.565A pdb=" N ALA E1274 " --> pdb=" O GLN E1270 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LYS E1275 " --> pdb=" O TRP E1271 " (cutoff:3.500A) Processing helix chain 'E' and resid 1338 through 1360 Processing helix chain 'E' and resid 1459 through 1469 Processing helix chain 'E' and resid 1484 through 1504 Processing helix chain 'E' and resid 1556 through 1564 Processing helix chain 'E' and resid 1570 through 1579 Processing helix chain 'E' and resid 1580 through 1583 Processing helix chain 'E' and resid 1584 through 1598 removed outlier: 3.529A pdb=" N GLY E1589 " --> pdb=" O GLU E1585 " (cutoff:3.500A) Proline residue: E1593 - end of helix Processing helix chain 'E' and resid 1599 through 1601 No H-bonds generated for 'chain 'E' and resid 1599 through 1601' Processing helix chain 'E' and resid 1603 through 1621 Processing helix chain 'E' and resid 1621 through 1634 removed outlier: 3.573A pdb=" N VAL E1625 " --> pdb=" O VAL E1621 " (cutoff:3.500A) Processing helix chain 'E' and resid 1637 through 1654 removed outlier: 3.605A pdb=" N ARG E1641 " --> pdb=" O GLU E1637 " (cutoff:3.500A) Processing helix chain 'E' and resid 1658 through 1662 Processing helix chain 'E' and resid 1665 through 1670 removed outlier: 4.467A pdb=" N ILE E1669 " --> pdb=" O GLY E1665 " (cutoff:3.500A) Processing helix chain 'E' and resid 1737 through 1750 removed outlier: 3.511A pdb=" N ALA E1750 " --> pdb=" O LEU E1746 " (cutoff:3.500A) Processing helix chain 'E' and resid 1752 through 1756 removed outlier: 3.526A pdb=" N ALA E1755 " --> pdb=" O LEU E1752 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE E1756 " --> pdb=" O ILE E1753 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1752 through 1756' Processing helix chain 'E' and resid 1757 through 1762 Processing helix chain 'E' and resid 1844 through 1849 removed outlier: 3.749A pdb=" N CYS E1848 " --> pdb=" O PRO E1844 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA E1849 " --> pdb=" O ALA E1845 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1844 through 1849' Processing helix chain 'E' and resid 1850 through 1858 Processing helix chain 'E' and resid 1869 through 1885 Processing helix chain 'E' and resid 1885 through 1890 removed outlier: 3.753A pdb=" N VAL E1889 " --> pdb=" O ASP E1885 " (cutoff:3.500A) Processing helix chain 'E' and resid 1893 through 1900 removed outlier: 4.046A pdb=" N THR E1898 " --> pdb=" O LEU E1894 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ILE E1899 " --> pdb=" O GLU E1895 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER E1900 " --> pdb=" O LYS E1896 " (cutoff:3.500A) Processing helix chain 'E' and resid 1902 through 1918 Processing helix chain 'E' and resid 1921 through 1942 Processing helix chain 'E' and resid 1946 through 1962 removed outlier: 3.649A pdb=" N PHE E1957 " --> pdb=" O ALA E1953 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N TRP E1959 " --> pdb=" O LEU E1955 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N GLU E1960 " --> pdb=" O THR E1956 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL E1961 " --> pdb=" O PHE E1957 " (cutoff:3.500A) Processing helix chain 'E' and resid 1969 through 1981 Processing helix chain 'E' and resid 1982 through 1986 removed outlier: 4.069A pdb=" N LYS E1985 " --> pdb=" O CYS E1982 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU E1986 " --> pdb=" O GLU E1983 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1982 through 1986' Processing helix chain 'E' and resid 2019 through 2031 removed outlier: 3.738A pdb=" N LEU E2023 " --> pdb=" O GLN E2019 " (cutoff:3.500A) Processing helix chain 'E' and resid 2034 through 2039 removed outlier: 4.702A pdb=" N THR E2039 " --> pdb=" O SER E2036 " (cutoff:3.500A) Processing helix chain 'E' and resid 2057 through 2062 Processing helix chain 'E' and resid 2078 through 2109 Processing helix chain 'E' and resid 2112 through 2130 removed outlier: 4.231A pdb=" N GLN E2117 " --> pdb=" O THR E2113 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N SER E2118 " --> pdb=" O ALA E2114 " (cutoff:3.500A) Processing helix chain 'E' and resid 2132 through 2139 Processing helix chain 'E' and resid 2141 through 2146 removed outlier: 3.957A pdb=" N PHE E2145 " --> pdb=" O GLU E2141 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N SER E2146 " --> pdb=" O PHE E2142 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2141 through 2146' Processing helix chain 'E' and resid 2150 through 2176 removed outlier: 3.756A pdb=" N LEU E2160 " --> pdb=" O GLY E2156 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N MET E2176 " --> pdb=" O MET E2172 " (cutoff:3.500A) Processing helix chain 'E' and resid 2185 through 2200 removed outlier: 3.877A pdb=" N PHE E2189 " --> pdb=" O GLU E2185 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N VAL E2192 " --> pdb=" O LEU E2188 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N PHE E2193 " --> pdb=" O PHE E2189 " (cutoff:3.500A) Processing helix chain 'E' and resid 2203 through 2221 removed outlier: 3.540A pdb=" N GLN E2209 " --> pdb=" O ALA E2205 " (cutoff:3.500A) Processing helix chain 'E' and resid 2221 through 2226 Processing helix chain 'E' and resid 2233 through 2244 Processing helix chain 'E' and resid 2247 through 2266 Processing helix chain 'E' and resid 2266 through 2278 removed outlier: 3.591A pdb=" N VAL E2270 " --> pdb=" O ARG E2266 " (cutoff:3.500A) Processing helix chain 'E' and resid 2279 through 2281 No H-bonds generated for 'chain 'E' and resid 2279 through 2281' Processing helix chain 'E' and resid 2296 through 2308 Processing helix chain 'E' and resid 2316 through 2320 removed outlier: 3.593A pdb=" N LEU E2320 " --> pdb=" O ILE E2317 " (cutoff:3.500A) Processing helix chain 'E' and resid 2342 through 2357 removed outlier: 3.678A pdb=" N THR E2352 " --> pdb=" O LYS E2348 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N VAL E2353 " --> pdb=" O LEU E2349 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL E2354 " --> pdb=" O CYS E2350 " (cutoff:3.500A) Processing helix chain 'E' and resid 2360 through 2388 Proline residue: E2375 - end of helix Processing helix chain 'E' and resid 2390 through 2415 removed outlier: 3.721A pdb=" N ALA E2394 " --> pdb=" O THR E2390 " (cutoff:3.500A) Processing helix chain 'E' and resid 2416 through 2420 Processing helix chain 'E' and resid 2480 through 2518 Proline residue: E2492 - end of helix Proline residue: E2509 - end of helix removed outlier: 3.877A pdb=" N LYS E2512 " --> pdb=" O GLY E2508 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE E2513 " --> pdb=" O PRO E2509 " (cutoff:3.500A) Processing helix chain 'E' and resid 2530 through 2548 removed outlier: 3.614A pdb=" N LEU E2547 " --> pdb=" O SER E2543 " (cutoff:3.500A) Processing helix chain 'E' and resid 2551 through 2556 Processing helix chain 'E' and resid 2557 through 2567 Processing helix chain 'E' and resid 2578 through 2599 removed outlier: 3.969A pdb=" N LEU E2582 " --> pdb=" O VAL E2578 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N MET E2599 " --> pdb=" O LYS E2595 " (cutoff:3.500A) Processing helix chain 'E' and resid 2599 through 2606 removed outlier: 3.774A pdb=" N ARG E2603 " --> pdb=" O MET E2599 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N GLN E2605 " --> pdb=" O THR E2601 " (cutoff:3.500A) Processing helix chain 'E' and resid 2608 through 2625 Processing helix chain 'E' and resid 2626 through 2630 removed outlier: 3.770A pdb=" N PHE E2630 " --> pdb=" O ILE E2627 " (cutoff:3.500A) Processing helix chain 'E' and resid 2631 through 2646 removed outlier: 4.430A pdb=" N ARG E2635 " --> pdb=" O LEU E2631 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N SER E2636 " --> pdb=" O PRO E2632 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LEU E2637 " --> pdb=" O HIS E2633 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N MET E2646 " --> pdb=" O VAL E2642 " (cutoff:3.500A) Processing helix chain 'E' and resid 2670 through 2688 Processing helix chain 'E' and resid 2694 through 2699 removed outlier: 3.547A pdb=" N ILE E2698 " --> pdb=" O LEU E2694 " (cutoff:3.500A) Processing helix chain 'E' and resid 2700 through 2702 No H-bonds generated for 'chain 'E' and resid 2700 through 2702' Processing helix chain 'E' and resid 2706 through 2714 Processing helix chain 'E' and resid 2715 through 2722 Processing helix chain 'E' and resid 2733 through 2749 removed outlier: 4.003A pdb=" N VAL E2747 " --> pdb=" O THR E2743 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU E2748 " --> pdb=" O VAL E2744 " (cutoff:3.500A) Processing helix chain 'E' and resid 2787 through 2805 Processing helix chain 'E' and resid 2805 through 2810 removed outlier: 3.764A pdb=" N GLY E2810 " --> pdb=" O GLU E2806 " (cutoff:3.500A) Processing helix chain 'E' and resid 2812 through 2820 Processing helix chain 'E' and resid 2820 through 2827 removed outlier: 4.292A pdb=" N ALA E2824 " --> pdb=" O VAL E2820 " (cutoff:3.500A) Processing helix chain 'E' and resid 2831 through 2844 Processing helix chain 'E' and resid 2845 through 2852 removed outlier: 3.844A pdb=" N VAL E2849 " --> pdb=" O ILE E2845 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LEU E2850 " --> pdb=" O PRO E2846 " (cutoff:3.500A) Processing helix chain 'E' and resid 2856 through 2861 removed outlier: 3.740A pdb=" N ALA E2861 " --> pdb=" O CYS E2857 " (cutoff:3.500A) Processing helix chain 'E' and resid 2867 through 2871 Processing helix chain 'E' and resid 2872 through 2880 Processing helix chain 'E' and resid 2890 through 2909 removed outlier: 3.603A pdb=" N LEU E2894 " --> pdb=" O CYS E2890 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA E2896 " --> pdb=" O SER E2892 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU E2897 " --> pdb=" O SER E2893 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 205 through 209 Processing sheet with id=AA2, first strand: chain 'A' and resid 349 through 350 removed outlier: 3.634A pdb=" N MET A 350 " --> pdb=" O VAL A 362 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL A 362 " --> pdb=" O MET A 350 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 1045 through 1046 removed outlier: 3.901A pdb=" N LYS A1045 " --> pdb=" O ALA A1091 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA A1091 " --> pdb=" O LYS A1045 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 1060 through 1064 Processing sheet with id=AA5, first strand: chain 'A' and resid 1484 through 1485 removed outlier: 3.507A pdb=" N VAL A1528 " --> pdb=" O ILE A1485 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 327 through 329 Processing sheet with id=AA7, first strand: chain 'E' and resid 2010 through 2013 2343 hydrogen bonds defined for protein. 6906 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 16.37 Time building geometry restraints manager: 17.57 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 5907 1.31 - 1.45: 10156 1.45 - 1.58: 21806 1.58 - 1.71: 6 1.71 - 1.84: 463 Bond restraints: 38338 Sorted by residual: bond pdb=" O1 TYS A 287 " pdb=" S TYS A 287 " ideal model delta sigma weight residual 1.462 1.635 -0.173 2.00e-02 2.50e+03 7.45e+01 bond pdb=" OH TYS A 287 " pdb=" S TYS A 287 " ideal model delta sigma weight residual 1.679 1.534 0.145 2.00e-02 2.50e+03 5.23e+01 bond pdb=" C31 PEV A2103 " pdb=" O2 PEV A2103 " ideal model delta sigma weight residual 1.330 1.423 -0.093 2.00e-02 2.50e+03 2.15e+01 bond pdb=" CAI Y01 A2105 " pdb=" CAK Y01 A2105 " ideal model delta sigma weight residual 1.492 1.405 0.087 2.00e-02 2.50e+03 1.87e+01 bond pdb=" CAI Y01 A2107 " pdb=" CAK Y01 A2107 " ideal model delta sigma weight residual 1.492 1.406 0.086 2.00e-02 2.50e+03 1.86e+01 ... (remaining 38333 not shown) Histogram of bond angle deviations from ideal: 98.39 - 105.52: 823 105.52 - 112.65: 20440 112.65 - 119.79: 12658 119.79 - 126.92: 17456 126.92 - 134.05: 538 Bond angle restraints: 51915 Sorted by residual: angle pdb=" O11 PGV A2104 " pdb=" P PGV A2104 " pdb=" O12 PGV A2104 " ideal model delta sigma weight residual 92.97 109.36 -16.39 3.00e+00 1.11e-01 2.98e+01 angle pdb=" O3P PEV A2103 " pdb=" P PEV A2103 " pdb=" O4P PEV A2103 " ideal model delta sigma weight residual 93.57 109.35 -15.78 3.00e+00 1.11e-01 2.77e+01 angle pdb=" N GLU E2396 " pdb=" CA GLU E2396 " pdb=" CB GLU E2396 " ideal model delta sigma weight residual 110.12 116.73 -6.61 1.47e+00 4.63e-01 2.02e+01 angle pdb=" OAG Y01 A2107 " pdb=" CAY Y01 A2107 " pdb=" OAW Y01 A2107 " ideal model delta sigma weight residual 123.38 111.40 11.98 3.00e+00 1.11e-01 1.60e+01 angle pdb=" CAM Y01 A2106 " pdb=" CAY Y01 A2106 " pdb=" OAW Y01 A2106 " ideal model delta sigma weight residual 111.19 122.90 -11.71 3.00e+00 1.11e-01 1.52e+01 ... (remaining 51910 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.09: 22566 32.09 - 64.18: 578 64.18 - 96.27: 77 96.27 - 128.36: 0 128.36 - 160.45: 1 Dihedral angle restraints: 23222 sinusoidal: 9565 harmonic: 13657 Sorted by residual: dihedral pdb=" CB CYS B 330 " pdb=" SG CYS B 330 " pdb=" SG CYS B 376 " pdb=" CB CYS B 376 " ideal model delta sinusoidal sigma weight residual 93.00 174.38 -81.38 1 1.00e+01 1.00e-02 8.16e+01 dihedral pdb=" CB CYS B 334 " pdb=" SG CYS B 334 " pdb=" SG CYS B 361 " pdb=" CB CYS B 361 " ideal model delta sinusoidal sigma weight residual 93.00 161.91 -68.91 1 1.00e+01 1.00e-02 6.15e+01 dihedral pdb=" CA CYS A 229 " pdb=" C CYS A 229 " pdb=" N SER A 230 " pdb=" CA SER A 230 " ideal model delta harmonic sigma weight residual 180.00 150.69 29.31 0 5.00e+00 4.00e-02 3.44e+01 ... (remaining 23219 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 4757 0.042 - 0.083: 971 0.083 - 0.125: 238 0.125 - 0.167: 29 0.167 - 0.208: 11 Chirality restraints: 6006 Sorted by residual: chirality pdb=" CA LEU D2184 " pdb=" N LEU D2184 " pdb=" C LEU D2184 " pdb=" CB LEU D2184 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.09e+00 chirality pdb=" CA GLN E 821 " pdb=" N GLN E 821 " pdb=" C GLN E 821 " pdb=" CB GLN E 821 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.08e+00 chirality pdb=" CBG Y01 A2106 " pdb=" CAQ Y01 A2106 " pdb=" CBD Y01 A2106 " pdb=" CBI Y01 A2106 " both_signs ideal model delta sigma weight residual False -2.33 -2.54 0.21 2.00e-01 2.50e+01 1.05e+00 ... (remaining 6003 not shown) Planarity restraints: 6424 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL A 924 " -0.018 2.00e-02 2.50e+03 3.52e-02 1.24e+01 pdb=" C VAL A 924 " 0.061 2.00e-02 2.50e+03 pdb=" O VAL A 924 " -0.023 2.00e-02 2.50e+03 pdb=" N PHE A 925 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL A 926 " 0.017 2.00e-02 2.50e+03 3.39e-02 1.15e+01 pdb=" C VAL A 926 " -0.059 2.00e-02 2.50e+03 pdb=" O VAL A 926 " 0.022 2.00e-02 2.50e+03 pdb=" N ILE A 927 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C CYS A 239 " -0.055 5.00e-02 4.00e+02 8.21e-02 1.08e+01 pdb=" N PRO A 240 " 0.142 5.00e-02 4.00e+02 pdb=" CA PRO A 240 " -0.043 5.00e-02 4.00e+02 pdb=" CD PRO A 240 " -0.045 5.00e-02 4.00e+02 ... (remaining 6421 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 3335 2.74 - 3.28: 40666 3.28 - 3.82: 60733 3.82 - 4.36: 67902 4.36 - 4.90: 117756 Nonbonded interactions: 290392 Sorted by model distance: nonbonded pdb=" OD1 ASP B 349 " pdb=" N GLU B 350 " model vdw 2.199 2.520 nonbonded pdb=" O LYS E2903 " pdb=" OE1 GLU E2907 " model vdw 2.200 3.040 nonbonded pdb=" NH1 ARG E2707 " pdb=" OG1 THR E2790 " model vdw 2.211 2.520 nonbonded pdb=" O GLU E 345 " pdb=" OG1 THR E 348 " model vdw 2.226 2.440 nonbonded pdb=" O PRO E 224 " pdb=" OG1 THR E 230 " model vdw 2.226 2.440 ... (remaining 290387 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.290 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: 0.030 Extract box with map and model: 16.310 Check model and map are aligned: 0.590 Set scattering table: 0.400 Process input model: 99.810 Find NCS groups from input model: 2.510 Set up NCS constraints: 0.200 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: 0.020 Load rotamer database and sin/cos tables:3.130 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 128.300 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7278 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 : 0.003 0.173 38338 Z= 0.208 Angle : 0.628 16.388 51915 Z= 0.304 Chirality : 0.038 0.208 6006 Planarity : 0.005 0.082 6423 Dihedral : 14.488 160.447 14228 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 4.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 0.00 % Allowed : 0.19 % Favored : 99.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.04 (0.13), residues: 4418 helix: 1.99 (0.10), residues: 3061 sheet: -0.51 (0.85), residues: 37 loop : -0.04 (0.18), residues: 1320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP D 506 HIS 0.008 0.001 HIS E1926 PHE 0.026 0.001 PHE E2261 TYR 0.052 0.001 TYR A 299 ARG 0.011 0.000 ARG E2490 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 890 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 890 time to evaluate : 4.223 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 122 LEU cc_start: 0.7382 (tp) cc_final: 0.6761 (mt) REVERT: A 176 GLU cc_start: 0.7356 (mm-30) cc_final: 0.7008 (mm-30) REVERT: A 243 PHE cc_start: 0.8508 (m-10) cc_final: 0.7724 (m-10) REVERT: A 405 TYR cc_start: 0.7552 (p90) cc_final: 0.7326 (p90) REVERT: A 1003 MET cc_start: 0.8391 (mmt) cc_final: 0.8114 (mmm) REVERT: A 1270 GLN cc_start: 0.6991 (mm110) cc_final: 0.6571 (tm-30) REVERT: A 1290 LEU cc_start: 0.8313 (mt) cc_final: 0.8087 (mt) REVERT: A 1410 PHE cc_start: 0.7866 (m-10) cc_final: 0.7610 (m-80) REVERT: A 1530 PHE cc_start: 0.7877 (t80) cc_final: 0.7661 (t80) REVERT: B 269 GLN cc_start: 0.8121 (mt0) cc_final: 0.7897 (mp10) REVERT: B 295 TYR cc_start: 0.8591 (p90) cc_final: 0.7894 (p90) REVERT: B 340 ARG cc_start: 0.7887 (mtt-85) cc_final: 0.7660 (mtt-85) REVERT: C 140 GLU cc_start: 0.7403 (tp30) cc_final: 0.6623 (pt0) REVERT: C 146 MET cc_start: 0.5451 (ppp) cc_final: 0.4943 (ppp) REVERT: D 204 MET cc_start: 0.5680 (mpp) cc_final: 0.5400 (mpp) REVERT: D 228 MET cc_start: 0.8536 (pmm) cc_final: 0.8313 (pmm) REVERT: D 276 MET cc_start: 0.7912 (mmt) cc_final: 0.7022 (mtt) REVERT: D 529 MET cc_start: 0.8463 (ptp) cc_final: 0.8203 (ptp) REVERT: D 812 MET cc_start: 0.8957 (tpp) cc_final: 0.8316 (mtt) REVERT: D 2240 GLU cc_start: 0.7502 (tp30) cc_final: 0.7144 (tp30) REVERT: E 788 LEU cc_start: 0.8211 (mp) cc_final: 0.7958 (mp) REVERT: E 792 MET cc_start: 0.8412 (mtp) cc_final: 0.8154 (mtp) REVERT: E 1272 ASN cc_start: 0.7912 (m110) cc_final: 0.7611 (m110) REVERT: E 1557 MET cc_start: 0.7518 (mmm) cc_final: 0.7318 (mmm) REVERT: E 2186 ILE cc_start: 0.8166 (tp) cc_final: 0.7932 (tt) REVERT: E 2385 THR cc_start: 0.8245 (m) cc_final: 0.7687 (p) REVERT: E 2530 ASP cc_start: 0.7461 (m-30) cc_final: 0.7191 (m-30) REVERT: E 2535 MET cc_start: 0.7772 (tpp) cc_final: 0.7244 (tpt) outliers start: 0 outliers final: 0 residues processed: 890 average time/residue: 0.4513 time to fit residues: 684.7614 Evaluate side-chains 689 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 689 time to evaluate : 4.684 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 390 optimal weight: 8.9990 chunk 350 optimal weight: 10.0000 chunk 194 optimal weight: 5.9990 chunk 119 optimal weight: 2.9990 chunk 236 optimal weight: 10.0000 chunk 187 optimal weight: 7.9990 chunk 362 optimal weight: 8.9990 chunk 140 optimal weight: 9.9990 chunk 220 optimal weight: 0.9990 chunk 269 optimal weight: 10.0000 chunk 419 optimal weight: 1.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 135 GLN ** A 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 478 GLN A 565 ASN A 665 GLN A 876 HIS A 877 GLN A1037 GLN A1189 HIS B 287 HIS D 996 HIS ** D1133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1374 GLN E 79 GLN E 820 HIS ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1930 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2076 HIS E2087 GLN E2597 HIS E2633 HIS ** E2856 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7457 moved from start: 0.1909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 38338 Z= 0.292 Angle : 0.673 10.783 51915 Z= 0.336 Chirality : 0.042 0.183 6006 Planarity : 0.005 0.070 6423 Dihedral : 6.139 150.685 5235 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 8.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Rotamer: Outliers : 2.07 % Allowed : 10.07 % Favored : 87.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.01 (0.13), residues: 4418 helix: 1.94 (0.09), residues: 3113 sheet: -0.52 (0.99), residues: 27 loop : -0.04 (0.19), residues: 1278 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP D2513 HIS 0.012 0.001 HIS E2597 PHE 0.020 0.002 PHE E1920 TYR 0.019 0.002 TYR A1517 ARG 0.010 0.001 ARG A 911 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 862 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 777 time to evaluate : 4.606 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 157 TYR cc_start: 0.7696 (m-10) cc_final: 0.7258 (m-80) REVERT: A 176 GLU cc_start: 0.7366 (mm-30) cc_final: 0.7052 (mm-30) REVERT: A 257 GLU cc_start: 0.7735 (pt0) cc_final: 0.7180 (mp0) REVERT: A 300 PHE cc_start: 0.7253 (t80) cc_final: 0.6944 (t80) REVERT: A 405 TYR cc_start: 0.7722 (p90) cc_final: 0.7473 (p90) REVERT: A 636 LYS cc_start: 0.7145 (mttt) cc_final: 0.6053 (tmtt) REVERT: A 663 MET cc_start: 0.9170 (tpt) cc_final: 0.8824 (tpp) REVERT: A 894 ILE cc_start: 0.8626 (mm) cc_final: 0.8363 (tp) REVERT: A 1072 ASN cc_start: 0.8156 (t0) cc_final: 0.7688 (t0) REVERT: A 1234 GLU cc_start: 0.8367 (mp0) cc_final: 0.7935 (tp30) REVERT: A 1244 MET cc_start: 0.7667 (mpp) cc_final: 0.6521 (tpp) REVERT: A 1298 TYR cc_start: 0.5809 (m-80) cc_final: 0.5574 (m-80) REVERT: A 1323 MET cc_start: 0.7600 (mtp) cc_final: 0.7271 (ptp) REVERT: A 1327 THR cc_start: 0.8185 (m) cc_final: 0.7828 (m) REVERT: A 1409 GLU cc_start: 0.8101 (pt0) cc_final: 0.7217 (pt0) REVERT: A 1419 ASN cc_start: 0.8408 (t0) cc_final: 0.8053 (t0) REVERT: A 1501 LEU cc_start: 0.8166 (mt) cc_final: 0.7922 (pp) REVERT: B 269 GLN cc_start: 0.8104 (mt0) cc_final: 0.7853 (mp10) REVERT: C 140 GLU cc_start: 0.7334 (tp30) cc_final: 0.6505 (pt0) REVERT: C 146 MET cc_start: 0.5707 (ppp) cc_final: 0.5263 (ppp) REVERT: D 228 MET cc_start: 0.8333 (pmm) cc_final: 0.7247 (ppp) REVERT: D 276 MET cc_start: 0.8082 (mmt) cc_final: 0.7195 (mtt) REVERT: D 812 MET cc_start: 0.8962 (tpp) cc_final: 0.8383 (mtt) REVERT: D 819 ILE cc_start: 0.8451 (OUTLIER) cc_final: 0.8242 (pt) REVERT: D 830 ASP cc_start: 0.8643 (t0) cc_final: 0.8280 (t0) REVERT: D 1171 GLU cc_start: 0.6856 (tm-30) cc_final: 0.6552 (tm-30) REVERT: D 1397 MET cc_start: 0.8327 (mpp) cc_final: 0.7988 (mpp) REVERT: D 2331 PHE cc_start: 0.7637 (t80) cc_final: 0.7293 (t80) REVERT: D 2609 LYS cc_start: 0.8322 (pttt) cc_final: 0.7791 (tttt) REVERT: E 786 HIS cc_start: 0.6744 (t-170) cc_final: 0.5956 (t-170) REVERT: E 792 MET cc_start: 0.8451 (mtp) cc_final: 0.8109 (mtp) REVERT: E 848 ASP cc_start: 0.8274 (t0) cc_final: 0.8040 (t0) REVERT: E 1272 ASN cc_start: 0.7837 (m110) cc_final: 0.7583 (m110) REVERT: E 1906 LEU cc_start: 0.8838 (tt) cc_final: 0.8097 (mt) REVERT: E 1981 GLN cc_start: 0.8160 (tt0) cc_final: 0.7803 (pp30) REVERT: E 2141 GLU cc_start: 0.7927 (mp0) cc_final: 0.7681 (mp0) REVERT: E 2222 ASN cc_start: 0.8740 (t0) cc_final: 0.8532 (m-40) REVERT: E 2422 MET cc_start: 0.6817 (tmm) cc_final: 0.6226 (tmm) REVERT: E 2489 PHE cc_start: 0.8258 (t80) cc_final: 0.8056 (t80) REVERT: E 2530 ASP cc_start: 0.7511 (m-30) cc_final: 0.7184 (m-30) REVERT: E 2535 MET cc_start: 0.8039 (tpp) cc_final: 0.7518 (tpt) REVERT: E 2823 MET cc_start: 0.7290 (mpp) cc_final: 0.6902 (mpp) outliers start: 85 outliers final: 56 residues processed: 819 average time/residue: 0.4613 time to fit residues: 646.0734 Evaluate side-chains 733 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 676 time to evaluate : 4.234 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 278 SER Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 472 SER Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain A residue 579 PHE Chi-restraints excluded: chain A residue 592 SER Chi-restraints excluded: chain A residue 598 ILE Chi-restraints excluded: chain A residue 665 GLN Chi-restraints excluded: chain A residue 1020 VAL Chi-restraints excluded: chain A residue 1024 LEU Chi-restraints excluded: chain A residue 1025 LEU Chi-restraints excluded: chain A residue 1026 THR Chi-restraints excluded: chain A residue 1060 ILE Chi-restraints excluded: chain A residue 1113 SER Chi-restraints excluded: chain A residue 1146 ILE Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 339 THR Chi-restraints excluded: chain D residue 563 THR Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 686 LEU Chi-restraints excluded: chain D residue 819 ILE Chi-restraints excluded: chain D residue 827 LEU Chi-restraints excluded: chain D residue 1026 LEU Chi-restraints excluded: chain D residue 1101 GLU Chi-restraints excluded: chain D residue 1116 ASP Chi-restraints excluded: chain D residue 1158 ILE Chi-restraints excluded: chain D residue 1172 THR Chi-restraints excluded: chain D residue 2019 ASP Chi-restraints excluded: chain D residue 2247 ARG Chi-restraints excluded: chain D residue 2272 LEU Chi-restraints excluded: chain D residue 2449 ASP Chi-restraints excluded: chain E residue 91 THR Chi-restraints excluded: chain E residue 361 HIS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 656 VAL Chi-restraints excluded: chain E residue 785 ASN Chi-restraints excluded: chain E residue 790 LEU Chi-restraints excluded: chain E residue 910 THR Chi-restraints excluded: chain E residue 925 LEU Chi-restraints excluded: chain E residue 1501 LEU Chi-restraints excluded: chain E residue 1631 SER Chi-restraints excluded: chain E residue 1956 THR Chi-restraints excluded: chain E residue 1989 THR Chi-restraints excluded: chain E residue 2061 ILE Chi-restraints excluded: chain E residue 2321 VAL Chi-restraints excluded: chain E residue 2339 LEU Chi-restraints excluded: chain E residue 2401 THR Chi-restraints excluded: chain E residue 2560 LEU Chi-restraints excluded: chain E residue 2634 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 233 optimal weight: 9.9990 chunk 130 optimal weight: 5.9990 chunk 349 optimal weight: 6.9990 chunk 285 optimal weight: 0.8980 chunk 115 optimal weight: 4.9990 chunk 420 optimal weight: 0.0270 chunk 454 optimal weight: 10.0000 chunk 374 optimal weight: 0.9990 chunk 416 optimal weight: 0.6980 chunk 143 optimal weight: 0.7980 chunk 337 optimal weight: 30.0000 overall best weight: 0.6840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 601 ASN A1037 GLN B 287 HIS B 315 GLN D1133 GLN E 820 HIS E 936 GLN E1192 ASN E2119 HIS E2200 HIS ** E2222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2597 HIS E2696 HIS ** E2856 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7391 moved from start: 0.2270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 38338 Z= 0.159 Angle : 0.580 12.034 51915 Z= 0.286 Chirality : 0.039 0.233 6006 Planarity : 0.004 0.061 6423 Dihedral : 5.954 146.669 5235 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 7.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 1.90 % Allowed : 13.45 % Favored : 84.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.12 (0.13), residues: 4418 helix: 2.04 (0.09), residues: 3119 sheet: -0.25 (0.97), residues: 27 loop : -0.10 (0.18), residues: 1272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP D2390 HIS 0.012 0.001 HIS E2597 PHE 0.053 0.001 PHE A 127 TYR 0.018 0.001 TYR E1503 ARG 0.007 0.000 ARG D2110 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 843 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 765 time to evaluate : 4.654 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 125 GLN cc_start: 0.8465 (tp40) cc_final: 0.8228 (tp40) REVERT: A 157 TYR cc_start: 0.7607 (m-10) cc_final: 0.7201 (m-80) REVERT: A 176 GLU cc_start: 0.7362 (mm-30) cc_final: 0.7033 (mm-30) REVERT: A 257 GLU cc_start: 0.7596 (pt0) cc_final: 0.7083 (mp0) REVERT: A 300 PHE cc_start: 0.7287 (t80) cc_final: 0.6963 (t80) REVERT: A 405 TYR cc_start: 0.7634 (p90) cc_final: 0.7414 (p90) REVERT: A 422 GLU cc_start: 0.8059 (tp30) cc_final: 0.7665 (tp30) REVERT: A 442 PHE cc_start: 0.6561 (t80) cc_final: 0.5899 (p90) REVERT: A 499 ILE cc_start: 0.8346 (tt) cc_final: 0.8141 (tt) REVERT: A 606 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6729 (pm20) REVERT: A 636 LYS cc_start: 0.7117 (mttt) cc_final: 0.6003 (tmtt) REVERT: A 663 MET cc_start: 0.9174 (tpt) cc_final: 0.8968 (tpp) REVERT: A 892 MET cc_start: 0.7668 (mmp) cc_final: 0.7406 (mmt) REVERT: A 894 ILE cc_start: 0.8507 (mm) cc_final: 0.8294 (pt) REVERT: A 1009 GLU cc_start: 0.8423 (tp30) cc_final: 0.7854 (tp30) REVERT: A 1072 ASN cc_start: 0.8031 (t0) cc_final: 0.7719 (t0) REVERT: A 1177 ASP cc_start: 0.8273 (m-30) cc_final: 0.8030 (t0) REVERT: A 1234 GLU cc_start: 0.8408 (mp0) cc_final: 0.7920 (tp30) REVERT: A 1244 MET cc_start: 0.7795 (OUTLIER) cc_final: 0.6723 (tpp) REVERT: A 1270 GLN cc_start: 0.7210 (mm110) cc_final: 0.6871 (mm110) REVERT: A 1501 LEU cc_start: 0.8163 (mt) cc_final: 0.7928 (pp) REVERT: A 1517 TYR cc_start: 0.7033 (t80) cc_final: 0.6717 (t80) REVERT: A 1520 GLU cc_start: 0.7735 (pt0) cc_final: 0.6948 (tp30) REVERT: B 269 GLN cc_start: 0.8093 (mt0) cc_final: 0.7821 (mp10) REVERT: B 276 GLN cc_start: 0.8529 (tp-100) cc_final: 0.8181 (tp40) REVERT: C 110 MET cc_start: 0.7468 (tpp) cc_final: 0.7229 (tpp) REVERT: C 140 GLU cc_start: 0.7379 (tp30) cc_final: 0.6433 (pt0) REVERT: C 146 MET cc_start: 0.5451 (ppp) cc_final: 0.4873 (ppp) REVERT: D 276 MET cc_start: 0.8058 (mmt) cc_final: 0.7290 (mtt) REVERT: D 506 TRP cc_start: 0.7750 (m-10) cc_final: 0.7394 (m-10) REVERT: D 812 MET cc_start: 0.8969 (tpp) cc_final: 0.8364 (mtt) REVERT: D 830 ASP cc_start: 0.8563 (t0) cc_final: 0.8316 (t0) REVERT: D 1171 GLU cc_start: 0.6759 (tm-30) cc_final: 0.6367 (tm-30) REVERT: D 1397 MET cc_start: 0.8313 (mpp) cc_final: 0.7888 (mpp) REVERT: D 2073 ASN cc_start: 0.8320 (OUTLIER) cc_final: 0.8056 (p0) REVERT: D 2147 MET cc_start: 0.7506 (tpp) cc_final: 0.7150 (tpt) REVERT: D 2609 LYS cc_start: 0.8219 (pttt) cc_final: 0.7762 (mttt) REVERT: E 785 ASN cc_start: 0.6801 (OUTLIER) cc_final: 0.6334 (p0) REVERT: E 792 MET cc_start: 0.8377 (mtp) cc_final: 0.8060 (mtp) REVERT: E 848 ASP cc_start: 0.8256 (t0) cc_final: 0.8040 (t0) REVERT: E 1192 ASN cc_start: 0.8910 (t160) cc_final: 0.8668 (t0) REVERT: E 1630 MET cc_start: 0.8051 (mmm) cc_final: 0.7738 (mmm) REVERT: E 1980 GLU cc_start: 0.8401 (mm-30) cc_final: 0.8137 (mm-30) REVERT: E 1981 GLN cc_start: 0.7979 (OUTLIER) cc_final: 0.7669 (pp30) REVERT: E 2422 MET cc_start: 0.6748 (tmm) cc_final: 0.6411 (tmm) REVERT: E 2489 PHE cc_start: 0.8203 (t80) cc_final: 0.7992 (t80) REVERT: E 2530 ASP cc_start: 0.7379 (m-30) cc_final: 0.7011 (m-30) REVERT: E 2535 MET cc_start: 0.7983 (tpp) cc_final: 0.7381 (tpt) REVERT: E 2646 MET cc_start: 0.5945 (pmm) cc_final: 0.5102 (pmm) outliers start: 78 outliers final: 44 residues processed: 798 average time/residue: 0.4350 time to fit residues: 597.0245 Evaluate side-chains 736 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 688 time to evaluate : 4.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 MET Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 73 THR Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain A residue 579 PHE Chi-restraints excluded: chain A residue 598 ILE Chi-restraints excluded: chain A residue 933 LEU Chi-restraints excluded: chain A residue 1024 LEU Chi-restraints excluded: chain A residue 1113 SER Chi-restraints excluded: chain A residue 1244 MET Chi-restraints excluded: chain A residue 1319 VAL Chi-restraints excluded: chain A residue 1332 MET Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 287 HIS Chi-restraints excluded: chain B residue 316 TYR Chi-restraints excluded: chain D residue 220 ASN Chi-restraints excluded: chain D residue 608 LEU Chi-restraints excluded: chain D residue 686 LEU Chi-restraints excluded: chain D residue 827 LEU Chi-restraints excluded: chain D residue 1101 GLU Chi-restraints excluded: chain D residue 1116 ASP Chi-restraints excluded: chain D residue 1158 ILE Chi-restraints excluded: chain D residue 1385 CYS Chi-restraints excluded: chain D residue 2019 ASP Chi-restraints excluded: chain D residue 2073 ASN Chi-restraints excluded: chain D residue 2107 THR Chi-restraints excluded: chain D residue 2125 ILE Chi-restraints excluded: chain D residue 2247 ARG Chi-restraints excluded: chain D residue 2415 LEU Chi-restraints excluded: chain D residue 2449 ASP Chi-restraints excluded: chain D residue 2615 GLN Chi-restraints excluded: chain E residue 361 HIS Chi-restraints excluded: chain E residue 785 ASN Chi-restraints excluded: chain E residue 954 LEU Chi-restraints excluded: chain E residue 1203 SER Chi-restraints excluded: chain E residue 1895 GLU Chi-restraints excluded: chain E residue 1956 THR Chi-restraints excluded: chain E residue 1981 GLN Chi-restraints excluded: chain E residue 1989 THR Chi-restraints excluded: chain E residue 2061 ILE Chi-restraints excluded: chain E residue 2200 HIS Chi-restraints excluded: chain E residue 2351 VAL Chi-restraints excluded: chain E residue 2385 THR Chi-restraints excluded: chain E residue 2401 THR Chi-restraints excluded: chain E residue 2685 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 415 optimal weight: 0.9980 chunk 316 optimal weight: 30.0000 chunk 218 optimal weight: 3.9990 chunk 46 optimal weight: 9.9990 chunk 200 optimal weight: 10.0000 chunk 282 optimal weight: 0.0980 chunk 421 optimal weight: 10.0000 chunk 446 optimal weight: 0.9980 chunk 220 optimal weight: 0.7980 chunk 399 optimal weight: 3.9990 chunk 120 optimal weight: 8.9990 overall best weight: 1.3782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1189 HIS B 287 HIS B 323 ASN B 338 GLN D 797 ASN E 820 HIS E 920 HIS ** E1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1192 ASN ** E2696 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2856 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7411 moved from start: 0.2588 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 38338 Z= 0.171 Angle : 0.576 14.129 51915 Z= 0.281 Chirality : 0.038 0.229 6006 Planarity : 0.004 0.065 6423 Dihedral : 5.814 142.319 5235 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 8.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 2.24 % Allowed : 14.83 % Favored : 82.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.13 (0.13), residues: 4418 helix: 2.05 (0.09), residues: 3139 sheet: -0.12 (0.93), residues: 27 loop : -0.15 (0.18), residues: 1252 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP D2390 HIS 0.020 0.001 HIS E2200 PHE 0.045 0.001 PHE A 127 TYR 0.021 0.001 TYR A 962 ARG 0.006 0.000 ARG D2110 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 823 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 731 time to evaluate : 4.169 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 125 GLN cc_start: 0.8479 (tp40) cc_final: 0.8208 (tp40) REVERT: A 150 MET cc_start: 0.6849 (tpp) cc_final: 0.6635 (tpp) REVERT: A 157 TYR cc_start: 0.7637 (m-10) cc_final: 0.7283 (m-80) REVERT: A 176 GLU cc_start: 0.7383 (mm-30) cc_final: 0.7053 (mm-30) REVERT: A 197 VAL cc_start: 0.8609 (t) cc_final: 0.8213 (p) REVERT: A 257 GLU cc_start: 0.7678 (pt0) cc_final: 0.7372 (pt0) REVERT: A 300 PHE cc_start: 0.7285 (t80) cc_final: 0.6969 (t80) REVERT: A 405 TYR cc_start: 0.7679 (p90) cc_final: 0.7455 (p90) REVERT: A 422 GLU cc_start: 0.8091 (tp30) cc_final: 0.7739 (tp30) REVERT: A 442 PHE cc_start: 0.6517 (t80) cc_final: 0.5828 (p90) REVERT: A 499 ILE cc_start: 0.8420 (tt) cc_final: 0.8181 (tt) REVERT: A 547 MET cc_start: 0.8258 (mmt) cc_final: 0.7853 (mmp) REVERT: A 602 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8121 (mp) REVERT: A 606 GLU cc_start: 0.7312 (mm-30) cc_final: 0.6877 (pm20) REVERT: A 636 LYS cc_start: 0.7201 (mttt) cc_final: 0.6116 (tmtt) REVERT: A 894 ILE cc_start: 0.8520 (mm) cc_final: 0.8300 (pt) REVERT: A 969 LEU cc_start: 0.8474 (mt) cc_final: 0.8248 (mt) REVERT: A 1009 GLU cc_start: 0.8546 (tp30) cc_final: 0.8264 (tp30) REVERT: A 1162 ASN cc_start: 0.8460 (t0) cc_final: 0.8205 (t0) REVERT: A 1234 GLU cc_start: 0.8476 (mp0) cc_final: 0.7792 (tp30) REVERT: A 1244 MET cc_start: 0.7902 (OUTLIER) cc_final: 0.6888 (tpp) REVERT: A 1270 GLN cc_start: 0.7240 (mm110) cc_final: 0.6964 (mm110) REVERT: A 1501 LEU cc_start: 0.8238 (mt) cc_final: 0.8002 (pp) REVERT: A 1517 TYR cc_start: 0.7195 (t80) cc_final: 0.6782 (t80) REVERT: B 269 GLN cc_start: 0.8183 (mt0) cc_final: 0.7905 (mp10) REVERT: B 276 GLN cc_start: 0.8629 (tp-100) cc_final: 0.8224 (tp40) REVERT: C 140 GLU cc_start: 0.7288 (tp30) cc_final: 0.6405 (pt0) REVERT: C 146 MET cc_start: 0.5750 (ppp) cc_final: 0.5040 (ppp) REVERT: D 228 MET cc_start: 0.8344 (OUTLIER) cc_final: 0.7320 (tmm) REVERT: D 276 MET cc_start: 0.8053 (mmt) cc_final: 0.7359 (mtt) REVERT: D 665 GLU cc_start: 0.6487 (tp30) cc_final: 0.6281 (tp30) REVERT: D 812 MET cc_start: 0.8976 (tpp) cc_final: 0.8364 (mtt) REVERT: D 830 ASP cc_start: 0.8575 (t0) cc_final: 0.8237 (t0) REVERT: D 1171 GLU cc_start: 0.6750 (tm-30) cc_final: 0.6388 (tm-30) REVERT: D 1397 MET cc_start: 0.8408 (mpp) cc_final: 0.8038 (mpp) REVERT: D 2073 ASN cc_start: 0.8320 (p0) cc_final: 0.8105 (p0) REVERT: D 2117 MET cc_start: 0.8182 (tpp) cc_final: 0.7958 (tpp) REVERT: D 2178 GLN cc_start: 0.7634 (tp40) cc_final: 0.7093 (mm110) REVERT: D 2609 LYS cc_start: 0.8222 (pttt) cc_final: 0.7790 (mttt) REVERT: E 361 HIS cc_start: 0.7725 (OUTLIER) cc_final: 0.7144 (t-90) REVERT: E 848 ASP cc_start: 0.8232 (t0) cc_final: 0.8017 (t0) REVERT: E 1184 MET cc_start: 0.8918 (mmm) cc_final: 0.8301 (mpp) REVERT: E 1192 ASN cc_start: 0.8829 (t0) cc_final: 0.8551 (t0) REVERT: E 1630 MET cc_start: 0.8134 (mmm) cc_final: 0.7865 (mmm) REVERT: E 1981 GLN cc_start: 0.7897 (OUTLIER) cc_final: 0.7638 (pp30) REVERT: E 2158 ASP cc_start: 0.8284 (t70) cc_final: 0.8065 (t0) REVERT: E 2200 HIS cc_start: 0.7822 (OUTLIER) cc_final: 0.7494 (p90) REVERT: E 2422 MET cc_start: 0.6693 (tmm) cc_final: 0.6304 (tmm) REVERT: E 2489 PHE cc_start: 0.8230 (t80) cc_final: 0.8001 (t80) REVERT: E 2502 GLU cc_start: 0.8551 (tp30) cc_final: 0.8338 (tp30) REVERT: E 2530 ASP cc_start: 0.7357 (m-30) cc_final: 0.7021 (m-30) REVERT: E 2535 MET cc_start: 0.7976 (tpp) cc_final: 0.7353 (tpt) REVERT: E 2565 MET cc_start: 0.7743 (ttt) cc_final: 0.7533 (ttt) REVERT: E 2604 ARG cc_start: 0.7364 (mmt180) cc_final: 0.7147 (mmt-90) REVERT: E 2710 MET cc_start: 0.8191 (tmm) cc_final: 0.7812 (ppp) REVERT: E 2823 MET cc_start: 0.7560 (mpp) cc_final: 0.7180 (mpp) REVERT: E 2852 ARG cc_start: 0.6762 (mtp180) cc_final: 0.6500 (ptp-170) outliers start: 92 outliers final: 51 residues processed: 777 average time/residue: 0.4395 time to fit residues: 584.7863 Evaluate side-chains 733 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 676 time to evaluate : 4.145 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 278 SER Chi-restraints excluded: chain A residue 472 SER Chi-restraints excluded: chain A residue 485 LEU Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain A residue 579 PHE Chi-restraints excluded: chain A residue 598 ILE Chi-restraints excluded: chain A residue 600 ASP Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 900 CYS Chi-restraints excluded: chain A residue 933 LEU Chi-restraints excluded: chain A residue 1024 LEU Chi-restraints excluded: chain A residue 1113 SER Chi-restraints excluded: chain A residue 1190 LEU Chi-restraints excluded: chain A residue 1244 MET Chi-restraints excluded: chain A residue 1319 VAL Chi-restraints excluded: chain A residue 1332 MET Chi-restraints excluded: chain A residue 1335 SER Chi-restraints excluded: chain A residue 1394 ILE Chi-restraints excluded: chain A residue 1494 LEU Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 316 TYR Chi-restraints excluded: chain D residue 197 LEU Chi-restraints excluded: chain D residue 220 ASN Chi-restraints excluded: chain D residue 228 MET Chi-restraints excluded: chain D residue 563 THR Chi-restraints excluded: chain D residue 608 LEU Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 686 LEU Chi-restraints excluded: chain D residue 827 LEU Chi-restraints excluded: chain D residue 1059 MET Chi-restraints excluded: chain D residue 1101 GLU Chi-restraints excluded: chain D residue 1116 ASP Chi-restraints excluded: chain D residue 1174 SER Chi-restraints excluded: chain D residue 1385 CYS Chi-restraints excluded: chain D residue 2019 ASP Chi-restraints excluded: chain D residue 2107 THR Chi-restraints excluded: chain D residue 2247 ARG Chi-restraints excluded: chain D residue 2449 ASP Chi-restraints excluded: chain E residue 361 HIS Chi-restraints excluded: chain E residue 785 ASN Chi-restraints excluded: chain E residue 788 LEU Chi-restraints excluded: chain E residue 954 LEU Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1501 LEU Chi-restraints excluded: chain E residue 1842 VAL Chi-restraints excluded: chain E residue 1895 GLU Chi-restraints excluded: chain E residue 1956 THR Chi-restraints excluded: chain E residue 1981 GLN Chi-restraints excluded: chain E residue 1989 THR Chi-restraints excluded: chain E residue 2200 HIS Chi-restraints excluded: chain E residue 2351 VAL Chi-restraints excluded: chain E residue 2385 THR Chi-restraints excluded: chain E residue 2514 LEU Chi-restraints excluded: chain E residue 2613 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 371 optimal weight: 0.3980 chunk 253 optimal weight: 7.9990 chunk 6 optimal weight: 8.9990 chunk 332 optimal weight: 6.9990 chunk 184 optimal weight: 5.9990 chunk 381 optimal weight: 3.9990 chunk 308 optimal weight: 9.9990 chunk 0 optimal weight: 30.0000 chunk 228 optimal weight: 0.6980 chunk 400 optimal weight: 9.9990 chunk 112 optimal weight: 9.9990 overall best weight: 3.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 665 GLN A1318 HIS B 287 HIS B 291 GLN D 232 GLN D 797 ASN D2537 HIS E 87 HIS E 820 HIS ** E1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1930 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2633 HIS E2742 GLN E2856 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7518 moved from start: 0.3126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 38338 Z= 0.261 Angle : 0.618 11.961 51915 Z= 0.306 Chirality : 0.040 0.296 6006 Planarity : 0.004 0.066 6423 Dihedral : 5.878 134.479 5235 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 3.04 % Allowed : 16.02 % Favored : 80.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.96 (0.13), residues: 4418 helix: 1.92 (0.09), residues: 3150 sheet: -0.35 (0.92), residues: 27 loop : -0.20 (0.18), residues: 1241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP D2390 HIS 0.015 0.001 HIS E1488 PHE 0.040 0.002 PHE E1339 TYR 0.018 0.002 TYR E2210 ARG 0.005 0.000 ARG E2493 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 849 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 724 time to evaluate : 4.450 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 150 MET cc_start: 0.6947 (tpp) cc_final: 0.6667 (tpp) REVERT: A 157 TYR cc_start: 0.7743 (m-10) cc_final: 0.7514 (m-80) REVERT: A 176 GLU cc_start: 0.7468 (mm-30) cc_final: 0.7114 (mm-30) REVERT: A 199 MET cc_start: 0.8234 (tpp) cc_final: 0.7926 (tpp) REVERT: A 257 GLU cc_start: 0.7653 (pt0) cc_final: 0.7080 (mp0) REVERT: A 300 PHE cc_start: 0.7370 (t80) cc_final: 0.7002 (t80) REVERT: A 405 TYR cc_start: 0.7825 (p90) cc_final: 0.7516 (p90) REVERT: A 422 GLU cc_start: 0.8151 (tp30) cc_final: 0.7706 (tp30) REVERT: A 602 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8162 (mp) REVERT: A 606 GLU cc_start: 0.7242 (mm-30) cc_final: 0.6817 (pm20) REVERT: A 636 LYS cc_start: 0.7303 (mttt) cc_final: 0.6264 (tptp) REVERT: A 894 ILE cc_start: 0.8546 (mm) cc_final: 0.8316 (pt) REVERT: A 963 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8699 (mp) REVERT: A 1009 GLU cc_start: 0.8348 (tp30) cc_final: 0.7959 (tp30) REVERT: A 1068 SER cc_start: 0.7659 (t) cc_final: 0.7392 (p) REVERT: A 1072 ASN cc_start: 0.8081 (t0) cc_final: 0.7628 (t0) REVERT: A 1177 ASP cc_start: 0.8318 (m-30) cc_final: 0.8102 (t0) REVERT: A 1244 MET cc_start: 0.7578 (OUTLIER) cc_final: 0.6688 (tpp) REVERT: A 1270 GLN cc_start: 0.7285 (mm110) cc_final: 0.7001 (mm110) REVERT: A 1323 MET cc_start: 0.7583 (ptm) cc_final: 0.7371 (ptt) REVERT: B 230 THR cc_start: 0.6531 (m) cc_final: 0.6314 (m) REVERT: B 269 GLN cc_start: 0.8241 (mt0) cc_final: 0.7960 (mp10) REVERT: B 276 GLN cc_start: 0.8700 (tp-100) cc_final: 0.8147 (tp-100) REVERT: C 110 MET cc_start: 0.7385 (tpp) cc_final: 0.7154 (tpp) REVERT: C 140 GLU cc_start: 0.7241 (tp30) cc_final: 0.6246 (pt0) REVERT: D 228 MET cc_start: 0.8234 (OUTLIER) cc_final: 0.7115 (tmm) REVERT: D 276 MET cc_start: 0.8201 (mmt) cc_final: 0.7525 (mtt) REVERT: D 812 MET cc_start: 0.9004 (tpp) cc_final: 0.8403 (mtt) REVERT: D 830 ASP cc_start: 0.8572 (t0) cc_final: 0.8238 (t0) REVERT: D 1171 GLU cc_start: 0.6893 (tm-30) cc_final: 0.6601 (tm-30) REVERT: D 2117 MET cc_start: 0.8232 (tpp) cc_final: 0.7927 (tpp) REVERT: D 2147 MET cc_start: 0.7607 (tpp) cc_final: 0.7229 (tpt) REVERT: D 2513 TRP cc_start: 0.7157 (m100) cc_final: 0.6883 (m100) REVERT: D 2609 LYS cc_start: 0.8257 (pttt) cc_final: 0.7772 (mttt) REVERT: E 350 TRP cc_start: 0.8074 (t60) cc_final: 0.7852 (t60) REVERT: E 361 HIS cc_start: 0.7655 (OUTLIER) cc_final: 0.7225 (t-90) REVERT: E 785 ASN cc_start: 0.7520 (OUTLIER) cc_final: 0.7303 (p0) REVERT: E 848 ASP cc_start: 0.8412 (t0) cc_final: 0.8181 (t0) REVERT: E 936 GLN cc_start: 0.8508 (mm-40) cc_final: 0.8137 (mm-40) REVERT: E 1192 ASN cc_start: 0.8813 (t0) cc_final: 0.8517 (t0) REVERT: E 1606 MET cc_start: 0.8294 (tpp) cc_final: 0.7989 (tpt) REVERT: E 1693 MET cc_start: 0.7835 (mmm) cc_final: 0.7518 (mmm) REVERT: E 1920 PHE cc_start: 0.8396 (OUTLIER) cc_final: 0.7719 (m-10) REVERT: E 1981 GLN cc_start: 0.7729 (OUTLIER) cc_final: 0.7483 (pp30) REVERT: E 2003 GLN cc_start: 0.7943 (tm-30) cc_final: 0.7621 (tm-30) REVERT: E 2157 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8819 (tp) REVERT: E 2200 HIS cc_start: 0.8584 (OUTLIER) cc_final: 0.8203 (p90) REVERT: E 2530 ASP cc_start: 0.7591 (m-30) cc_final: 0.7346 (m-30) REVERT: E 2535 MET cc_start: 0.8104 (tpp) cc_final: 0.7493 (tpt) REVERT: E 2823 MET cc_start: 0.7723 (mpp) cc_final: 0.7338 (mpp) outliers start: 125 outliers final: 79 residues processed: 796 average time/residue: 0.4491 time to fit residues: 612.2049 Evaluate side-chains 761 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 672 time to evaluate : 4.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 THR Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 278 SER Chi-restraints excluded: chain A residue 383 SER Chi-restraints excluded: chain A residue 411 PHE Chi-restraints excluded: chain A residue 472 SER Chi-restraints excluded: chain A residue 485 LEU Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain A residue 579 PHE Chi-restraints excluded: chain A residue 598 ILE Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 900 CYS Chi-restraints excluded: chain A residue 933 LEU Chi-restraints excluded: chain A residue 963 LEU Chi-restraints excluded: chain A residue 1024 LEU Chi-restraints excluded: chain A residue 1026 THR Chi-restraints excluded: chain A residue 1043 LEU Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1113 SER Chi-restraints excluded: chain A residue 1190 LEU Chi-restraints excluded: chain A residue 1244 MET Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain A residue 1268 PHE Chi-restraints excluded: chain A residue 1307 ILE Chi-restraints excluded: chain A residue 1319 VAL Chi-restraints excluded: chain A residue 1326 LEU Chi-restraints excluded: chain A residue 1332 MET Chi-restraints excluded: chain A residue 1448 GLU Chi-restraints excluded: chain A residue 1567 VAL Chi-restraints excluded: chain B residue 316 TYR Chi-restraints excluded: chain B residue 332 GLN Chi-restraints excluded: chain D residue 228 MET Chi-restraints excluded: chain D residue 563 THR Chi-restraints excluded: chain D residue 615 VAL Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 686 LEU Chi-restraints excluded: chain D residue 827 LEU Chi-restraints excluded: chain D residue 834 ILE Chi-restraints excluded: chain D residue 1026 LEU Chi-restraints excluded: chain D residue 1059 MET Chi-restraints excluded: chain D residue 1101 GLU Chi-restraints excluded: chain D residue 1116 ASP Chi-restraints excluded: chain D residue 1174 SER Chi-restraints excluded: chain D residue 1367 LEU Chi-restraints excluded: chain D residue 1385 CYS Chi-restraints excluded: chain D residue 1386 SER Chi-restraints excluded: chain D residue 2019 ASP Chi-restraints excluded: chain D residue 2045 LEU Chi-restraints excluded: chain D residue 2049 MET Chi-restraints excluded: chain D residue 2107 THR Chi-restraints excluded: chain D residue 2175 ASN Chi-restraints excluded: chain D residue 2247 ARG Chi-restraints excluded: chain D residue 2341 LEU Chi-restraints excluded: chain D residue 2449 ASP Chi-restraints excluded: chain D residue 2533 MET Chi-restraints excluded: chain D residue 2615 GLN Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 361 HIS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 785 ASN Chi-restraints excluded: chain E residue 788 LEU Chi-restraints excluded: chain E residue 790 LEU Chi-restraints excluded: chain E residue 825 GLU Chi-restraints excluded: chain E residue 909 ILE Chi-restraints excluded: chain E residue 954 LEU Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1203 SER Chi-restraints excluded: chain E residue 1501 LEU Chi-restraints excluded: chain E residue 1842 VAL Chi-restraints excluded: chain E residue 1895 GLU Chi-restraints excluded: chain E residue 1920 PHE Chi-restraints excluded: chain E residue 1956 THR Chi-restraints excluded: chain E residue 1981 GLN Chi-restraints excluded: chain E residue 1989 THR Chi-restraints excluded: chain E residue 2014 VAL Chi-restraints excluded: chain E residue 2097 GLU Chi-restraints excluded: chain E residue 2157 LEU Chi-restraints excluded: chain E residue 2159 THR Chi-restraints excluded: chain E residue 2200 HIS Chi-restraints excluded: chain E residue 2271 LEU Chi-restraints excluded: chain E residue 2339 LEU Chi-restraints excluded: chain E residue 2351 VAL Chi-restraints excluded: chain E residue 2385 THR Chi-restraints excluded: chain E residue 2401 THR Chi-restraints excluded: chain E residue 2480 LEU Chi-restraints excluded: chain E residue 2513 ILE Chi-restraints excluded: chain E residue 2613 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 150 optimal weight: 2.9990 chunk 402 optimal weight: 0.8980 chunk 88 optimal weight: 7.9990 chunk 262 optimal weight: 4.9990 chunk 110 optimal weight: 9.9990 chunk 447 optimal weight: 0.9990 chunk 371 optimal weight: 6.9990 chunk 206 optimal weight: 4.9990 chunk 37 optimal weight: 30.0000 chunk 147 optimal weight: 0.9980 chunk 234 optimal weight: 5.9990 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 736 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 287 HIS D 502 GLN D 797 ASN D2549 ASN E 87 HIS ** E 857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1188 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7493 moved from start: 0.3331 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 38338 Z= 0.198 Angle : 0.598 12.813 51915 Z= 0.292 Chirality : 0.040 0.401 6006 Planarity : 0.004 0.066 6423 Dihedral : 5.723 129.213 5235 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.81 % Favored : 97.19 % Rotamer: Outliers : 2.82 % Allowed : 17.43 % Favored : 79.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.01 (0.13), residues: 4418 helix: 1.95 (0.09), residues: 3149 sheet: -0.28 (0.91), residues: 27 loop : -0.19 (0.18), residues: 1242 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP D2390 HIS 0.008 0.001 HIS B 287 PHE 0.038 0.001 PHE A 110 TYR 0.016 0.001 TYR A1517 ARG 0.004 0.000 ARG C 127 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 827 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 711 time to evaluate : 4.144 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 125 GLN cc_start: 0.8326 (tp40) cc_final: 0.8030 (tp40) REVERT: A 150 MET cc_start: 0.7090 (tpp) cc_final: 0.6762 (tpp) REVERT: A 157 TYR cc_start: 0.7731 (m-10) cc_final: 0.7483 (m-80) REVERT: A 176 GLU cc_start: 0.7459 (mm-30) cc_final: 0.7077 (mm-30) REVERT: A 199 MET cc_start: 0.8246 (tpp) cc_final: 0.7937 (tpp) REVERT: A 296 TRP cc_start: 0.7417 (p-90) cc_final: 0.7113 (p-90) REVERT: A 300 PHE cc_start: 0.7226 (t80) cc_final: 0.6912 (t80) REVERT: A 405 TYR cc_start: 0.7786 (p90) cc_final: 0.7475 (p90) REVERT: A 422 GLU cc_start: 0.8155 (tp30) cc_final: 0.7724 (tp30) REVERT: A 430 ASP cc_start: 0.7858 (m-30) cc_final: 0.7125 (t0) REVERT: A 442 PHE cc_start: 0.6447 (t80) cc_final: 0.5802 (p90) REVERT: A 602 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8168 (mp) REVERT: A 636 LYS cc_start: 0.7212 (mttt) cc_final: 0.6198 (tptp) REVERT: A 894 ILE cc_start: 0.8554 (mm) cc_final: 0.8324 (pt) REVERT: A 963 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8725 (mp) REVERT: A 1068 SER cc_start: 0.7742 (t) cc_final: 0.7466 (p) REVERT: A 1072 ASN cc_start: 0.8219 (t0) cc_final: 0.7846 (t0) REVERT: A 1177 ASP cc_start: 0.8241 (m-30) cc_final: 0.8011 (t0) REVERT: A 1234 GLU cc_start: 0.8156 (mp0) cc_final: 0.7612 (tp30) REVERT: A 1244 MET cc_start: 0.7508 (OUTLIER) cc_final: 0.6575 (tpp) REVERT: A 1471 GLN cc_start: 0.7173 (mt0) cc_final: 0.6932 (mt0) REVERT: B 230 THR cc_start: 0.6419 (m) cc_final: 0.6024 (m) REVERT: B 269 GLN cc_start: 0.8218 (mt0) cc_final: 0.7929 (mp10) REVERT: C 140 GLU cc_start: 0.7211 (tp30) cc_final: 0.6234 (pt0) REVERT: C 146 MET cc_start: 0.4979 (ppp) cc_final: 0.4283 (ppp) REVERT: D 226 MET cc_start: 0.5244 (mtt) cc_final: 0.3883 (tpt) REVERT: D 228 MET cc_start: 0.8175 (OUTLIER) cc_final: 0.7470 (ppp) REVERT: D 276 MET cc_start: 0.8136 (mmt) cc_final: 0.7481 (mtt) REVERT: D 812 MET cc_start: 0.8988 (tpp) cc_final: 0.8405 (mtt) REVERT: D 830 ASP cc_start: 0.8551 (t0) cc_final: 0.8231 (t0) REVERT: D 1062 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7453 (tt0) REVERT: D 1081 LYS cc_start: 0.7413 (pptt) cc_final: 0.7140 (pttp) REVERT: D 1171 GLU cc_start: 0.6884 (tm-30) cc_final: 0.6585 (tm-30) REVERT: D 1303 LYS cc_start: 0.7988 (mmtp) cc_final: 0.7603 (tttt) REVERT: D 1397 MET cc_start: 0.8488 (OUTLIER) cc_final: 0.8063 (mpt) REVERT: D 2117 MET cc_start: 0.8205 (tpp) cc_final: 0.7904 (tpp) REVERT: D 2147 MET cc_start: 0.7458 (tpp) cc_final: 0.7163 (tpt) REVERT: D 2178 GLN cc_start: 0.7165 (tp40) cc_final: 0.6689 (mm110) REVERT: D 2229 GLN cc_start: 0.8541 (OUTLIER) cc_final: 0.8296 (mt0) REVERT: D 2559 MET cc_start: 0.7435 (tpp) cc_final: 0.6818 (tpt) REVERT: D 2609 LYS cc_start: 0.8246 (pttt) cc_final: 0.7771 (mttt) REVERT: E 361 HIS cc_start: 0.7617 (OUTLIER) cc_final: 0.7201 (t-90) REVERT: E 785 ASN cc_start: 0.7316 (OUTLIER) cc_final: 0.7096 (p0) REVERT: E 848 ASP cc_start: 0.8392 (t0) cc_final: 0.8171 (t0) REVERT: E 936 GLN cc_start: 0.8411 (mm-40) cc_final: 0.8039 (mm-40) REVERT: E 1184 MET cc_start: 0.8864 (mmm) cc_final: 0.8248 (mpp) REVERT: E 1192 ASN cc_start: 0.8762 (t0) cc_final: 0.8436 (t0) REVERT: E 1343 MET cc_start: 0.8814 (mmm) cc_final: 0.8485 (mmp) REVERT: E 1630 MET cc_start: 0.8158 (mmm) cc_final: 0.7946 (mmm) REVERT: E 1920 PHE cc_start: 0.8364 (OUTLIER) cc_final: 0.7825 (m-10) REVERT: E 1981 GLN cc_start: 0.7602 (OUTLIER) cc_final: 0.7336 (pp30) REVERT: E 2003 GLN cc_start: 0.7890 (tm-30) cc_final: 0.7524 (tm-30) REVERT: E 2157 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8721 (tp) REVERT: E 2325 LYS cc_start: 0.8114 (mmmt) cc_final: 0.7906 (mmtm) REVERT: E 2489 PHE cc_start: 0.8349 (t80) cc_final: 0.8084 (t80) REVERT: E 2494 GLU cc_start: 0.8414 (tt0) cc_final: 0.8161 (tt0) REVERT: E 2535 MET cc_start: 0.8139 (tpp) cc_final: 0.7538 (tpt) REVERT: E 2646 MET cc_start: 0.6053 (pmm) cc_final: 0.5275 (pmm) REVERT: E 2823 MET cc_start: 0.7728 (mpp) cc_final: 0.7355 (mpp) outliers start: 116 outliers final: 72 residues processed: 775 average time/residue: 0.4556 time to fit residues: 604.0165 Evaluate side-chains 747 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 664 time to evaluate : 4.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 73 THR Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 278 SER Chi-restraints excluded: chain A residue 411 PHE Chi-restraints excluded: chain A residue 472 SER Chi-restraints excluded: chain A residue 485 LEU Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain A residue 579 PHE Chi-restraints excluded: chain A residue 592 SER Chi-restraints excluded: chain A residue 598 ILE Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 631 LEU Chi-restraints excluded: chain A residue 900 CYS Chi-restraints excluded: chain A residue 933 LEU Chi-restraints excluded: chain A residue 963 LEU Chi-restraints excluded: chain A residue 964 VAL Chi-restraints excluded: chain A residue 1024 LEU Chi-restraints excluded: chain A residue 1026 THR Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1113 SER Chi-restraints excluded: chain A residue 1190 LEU Chi-restraints excluded: chain A residue 1244 MET Chi-restraints excluded: chain A residue 1307 ILE Chi-restraints excluded: chain A residue 1319 VAL Chi-restraints excluded: chain A residue 1326 LEU Chi-restraints excluded: chain A residue 1332 MET Chi-restraints excluded: chain A residue 1424 LEU Chi-restraints excluded: chain A residue 1501 LEU Chi-restraints excluded: chain B residue 287 HIS Chi-restraints excluded: chain B residue 316 TYR Chi-restraints excluded: chain D residue 228 MET Chi-restraints excluded: chain D residue 576 LEU Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 686 LEU Chi-restraints excluded: chain D residue 827 LEU Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 977 ASN Chi-restraints excluded: chain D residue 1015 VAL Chi-restraints excluded: chain D residue 1059 MET Chi-restraints excluded: chain D residue 1101 GLU Chi-restraints excluded: chain D residue 1116 ASP Chi-restraints excluded: chain D residue 1174 SER Chi-restraints excluded: chain D residue 1385 CYS Chi-restraints excluded: chain D residue 1397 MET Chi-restraints excluded: chain D residue 2019 ASP Chi-restraints excluded: chain D residue 2045 LEU Chi-restraints excluded: chain D residue 2107 THR Chi-restraints excluded: chain D residue 2175 ASN Chi-restraints excluded: chain D residue 2229 GLN Chi-restraints excluded: chain D residue 2247 ARG Chi-restraints excluded: chain D residue 2270 LEU Chi-restraints excluded: chain D residue 2341 LEU Chi-restraints excluded: chain D residue 2449 ASP Chi-restraints excluded: chain D residue 2615 GLN Chi-restraints excluded: chain E residue 119 MET Chi-restraints excluded: chain E residue 361 HIS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 785 ASN Chi-restraints excluded: chain E residue 788 LEU Chi-restraints excluded: chain E residue 790 LEU Chi-restraints excluded: chain E residue 825 GLU Chi-restraints excluded: chain E residue 954 LEU Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1188 GLN Chi-restraints excluded: chain E residue 1501 LEU Chi-restraints excluded: chain E residue 1842 VAL Chi-restraints excluded: chain E residue 1895 GLU Chi-restraints excluded: chain E residue 1920 PHE Chi-restraints excluded: chain E residue 1956 THR Chi-restraints excluded: chain E residue 1981 GLN Chi-restraints excluded: chain E residue 1989 THR Chi-restraints excluded: chain E residue 2157 LEU Chi-restraints excluded: chain E residue 2271 LEU Chi-restraints excluded: chain E residue 2321 VAL Chi-restraints excluded: chain E residue 2351 VAL Chi-restraints excluded: chain E residue 2363 SER Chi-restraints excluded: chain E residue 2401 THR Chi-restraints excluded: chain E residue 2480 LEU Chi-restraints excluded: chain E residue 2513 ILE Chi-restraints excluded: chain E residue 2613 ASN Chi-restraints excluded: chain E residue 2619 CYS Chi-restraints excluded: chain E residue 2634 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 430 optimal weight: 9.9990 chunk 50 optimal weight: 2.9990 chunk 254 optimal weight: 2.9990 chunk 326 optimal weight: 9.9990 chunk 252 optimal weight: 0.9990 chunk 376 optimal weight: 0.8980 chunk 249 optimal weight: 1.9990 chunk 445 optimal weight: 4.9990 chunk 278 optimal weight: 10.0000 chunk 271 optimal weight: 10.0000 chunk 205 optimal weight: 0.0270 overall best weight: 1.3844 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 736 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 877 GLN A1162 ASN B 287 HIS ** D 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 87 HIS ** E 857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1880 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7475 moved from start: 0.3488 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 38338 Z= 0.173 Angle : 0.598 14.738 51915 Z= 0.288 Chirality : 0.039 0.344 6006 Planarity : 0.004 0.067 6423 Dihedral : 5.606 122.573 5235 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 2.77 % Allowed : 18.45 % Favored : 78.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.02 (0.13), residues: 4418 helix: 1.95 (0.09), residues: 3155 sheet: -0.11 (0.89), residues: 27 loop : -0.18 (0.18), residues: 1236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP D2390 HIS 0.017 0.001 HIS B 287 PHE 0.041 0.001 PHE D2478 TYR 0.020 0.001 TYR E 849 ARG 0.003 0.000 ARG D2110 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 835 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 721 time to evaluate : 4.570 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 150 MET cc_start: 0.7062 (tpp) cc_final: 0.6715 (tpp) REVERT: A 176 GLU cc_start: 0.7442 (mm-30) cc_final: 0.7049 (mm-30) REVERT: A 199 MET cc_start: 0.8276 (tpp) cc_final: 0.7956 (tpp) REVERT: A 296 TRP cc_start: 0.7384 (p-90) cc_final: 0.7084 (p-90) REVERT: A 300 PHE cc_start: 0.7207 (t80) cc_final: 0.6938 (t80) REVERT: A 405 TYR cc_start: 0.7738 (p90) cc_final: 0.7428 (p90) REVERT: A 422 GLU cc_start: 0.8162 (tp30) cc_final: 0.7777 (tp30) REVERT: A 430 ASP cc_start: 0.7909 (m-30) cc_final: 0.7148 (t0) REVERT: A 442 PHE cc_start: 0.6399 (t80) cc_final: 0.5738 (p90) REVERT: A 602 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8191 (mp) REVERT: A 606 GLU cc_start: 0.9092 (pm20) cc_final: 0.7681 (mm-30) REVERT: A 636 LYS cc_start: 0.7223 (mttt) cc_final: 0.6202 (tptp) REVERT: A 894 ILE cc_start: 0.8456 (mm) cc_final: 0.8233 (pt) REVERT: A 963 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8754 (mp) REVERT: A 1068 SER cc_start: 0.7789 (t) cc_final: 0.7518 (p) REVERT: A 1072 ASN cc_start: 0.8299 (t0) cc_final: 0.7891 (t0) REVERT: A 1234 GLU cc_start: 0.8250 (mp0) cc_final: 0.7671 (tp30) REVERT: A 1244 MET cc_start: 0.7500 (OUTLIER) cc_final: 0.6600 (tpp) REVERT: A 1298 TYR cc_start: 0.6249 (OUTLIER) cc_final: 0.5522 (m-80) REVERT: A 1371 ASN cc_start: 0.7806 (m-40) cc_final: 0.7541 (m-40) REVERT: A 1471 GLN cc_start: 0.7206 (mt0) cc_final: 0.6973 (mt0) REVERT: B 230 THR cc_start: 0.6416 (m) cc_final: 0.6208 (m) REVERT: B 269 GLN cc_start: 0.8183 (mt0) cc_final: 0.7907 (mp10) REVERT: B 365 TYR cc_start: 0.6520 (OUTLIER) cc_final: 0.6112 (t80) REVERT: C 140 GLU cc_start: 0.7377 (tp30) cc_final: 0.6383 (pt0) REVERT: C 146 MET cc_start: 0.4903 (ppp) cc_final: 0.4181 (ppp) REVERT: D 226 MET cc_start: 0.5195 (mtt) cc_final: 0.3945 (tpt) REVERT: D 228 MET cc_start: 0.8151 (OUTLIER) cc_final: 0.7455 (ppp) REVERT: D 276 MET cc_start: 0.8057 (mmt) cc_final: 0.7450 (mtt) REVERT: D 812 MET cc_start: 0.8987 (tpp) cc_final: 0.8368 (mtt) REVERT: D 830 ASP cc_start: 0.8574 (t0) cc_final: 0.8256 (t0) REVERT: D 963 MET cc_start: 0.9282 (tpp) cc_final: 0.8988 (ttt) REVERT: D 1062 GLU cc_start: 0.7714 (mt-10) cc_final: 0.7468 (tt0) REVERT: D 1081 LYS cc_start: 0.7433 (pptt) cc_final: 0.7172 (pttp) REVERT: D 1171 GLU cc_start: 0.6844 (tm-30) cc_final: 0.6438 (tm-30) REVERT: D 1303 LYS cc_start: 0.7951 (mmtp) cc_final: 0.7598 (tttt) REVERT: D 1349 MET cc_start: 0.7241 (mtp) cc_final: 0.7002 (mtp) REVERT: D 2117 MET cc_start: 0.8202 (tpp) cc_final: 0.7905 (tpp) REVERT: D 2178 GLN cc_start: 0.7104 (tp40) cc_final: 0.6688 (mm110) REVERT: D 2229 GLN cc_start: 0.8718 (OUTLIER) cc_final: 0.8382 (mt0) REVERT: D 2609 LYS cc_start: 0.8241 (pttt) cc_final: 0.7768 (mttt) REVERT: E 361 HIS cc_start: 0.7635 (OUTLIER) cc_final: 0.7246 (t-90) REVERT: E 785 ASN cc_start: 0.7104 (OUTLIER) cc_final: 0.6748 (p0) REVERT: E 848 ASP cc_start: 0.8353 (t0) cc_final: 0.8113 (t0) REVERT: E 936 GLN cc_start: 0.8336 (mm-40) cc_final: 0.8033 (mm-40) REVERT: E 1184 MET cc_start: 0.8835 (mmm) cc_final: 0.8304 (mpp) REVERT: E 1192 ASN cc_start: 0.8714 (t0) cc_final: 0.8487 (t0) REVERT: E 1920 PHE cc_start: 0.8338 (OUTLIER) cc_final: 0.7797 (m-10) REVERT: E 2003 GLN cc_start: 0.7868 (tm-30) cc_final: 0.7494 (tm-30) REVERT: E 2087 GLN cc_start: 0.8605 (mm-40) cc_final: 0.8379 (mm110) REVERT: E 2157 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8677 (tp) REVERT: E 2489 PHE cc_start: 0.8279 (t80) cc_final: 0.7998 (t80) REVERT: E 2494 GLU cc_start: 0.8404 (tt0) cc_final: 0.8133 (tt0) REVERT: E 2535 MET cc_start: 0.8059 (tpp) cc_final: 0.7404 (tpt) REVERT: E 2823 MET cc_start: 0.7726 (mpp) cc_final: 0.7388 (mpp) outliers start: 114 outliers final: 80 residues processed: 778 average time/residue: 0.4585 time to fit residues: 608.3218 Evaluate side-chains 781 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 690 time to evaluate : 4.062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 73 THR Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 278 SER Chi-restraints excluded: chain A residue 411 PHE Chi-restraints excluded: chain A residue 472 SER Chi-restraints excluded: chain A residue 485 LEU Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain A residue 598 ILE Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 631 LEU Chi-restraints excluded: chain A residue 900 CYS Chi-restraints excluded: chain A residue 933 LEU Chi-restraints excluded: chain A residue 963 LEU Chi-restraints excluded: chain A residue 964 VAL Chi-restraints excluded: chain A residue 1024 LEU Chi-restraints excluded: chain A residue 1026 THR Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1113 SER Chi-restraints excluded: chain A residue 1162 ASN Chi-restraints excluded: chain A residue 1190 LEU Chi-restraints excluded: chain A residue 1225 VAL Chi-restraints excluded: chain A residue 1244 MET Chi-restraints excluded: chain A residue 1250 PHE Chi-restraints excluded: chain A residue 1298 TYR Chi-restraints excluded: chain A residue 1307 ILE Chi-restraints excluded: chain A residue 1319 VAL Chi-restraints excluded: chain A residue 1326 LEU Chi-restraints excluded: chain A residue 1332 MET Chi-restraints excluded: chain A residue 1399 MET Chi-restraints excluded: chain A residue 1424 LEU Chi-restraints excluded: chain A residue 1501 LEU Chi-restraints excluded: chain A residue 1503 VAL Chi-restraints excluded: chain B residue 287 HIS Chi-restraints excluded: chain B residue 316 TYR Chi-restraints excluded: chain B residue 365 TYR Chi-restraints excluded: chain D residue 197 LEU Chi-restraints excluded: chain D residue 228 MET Chi-restraints excluded: chain D residue 563 THR Chi-restraints excluded: chain D residue 576 LEU Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 686 LEU Chi-restraints excluded: chain D residue 823 LEU Chi-restraints excluded: chain D residue 827 LEU Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 977 ASN Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1015 VAL Chi-restraints excluded: chain D residue 1059 MET Chi-restraints excluded: chain D residue 1101 GLU Chi-restraints excluded: chain D residue 1116 ASP Chi-restraints excluded: chain D residue 1174 SER Chi-restraints excluded: chain D residue 1385 CYS Chi-restraints excluded: chain D residue 2019 ASP Chi-restraints excluded: chain D residue 2023 LEU Chi-restraints excluded: chain D residue 2045 LEU Chi-restraints excluded: chain D residue 2107 THR Chi-restraints excluded: chain D residue 2229 GLN Chi-restraints excluded: chain D residue 2247 ARG Chi-restraints excluded: chain D residue 2263 VAL Chi-restraints excluded: chain D residue 2270 LEU Chi-restraints excluded: chain D residue 2341 LEU Chi-restraints excluded: chain D residue 2415 LEU Chi-restraints excluded: chain D residue 2449 ASP Chi-restraints excluded: chain D residue 2615 GLN Chi-restraints excluded: chain E residue 361 HIS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 785 ASN Chi-restraints excluded: chain E residue 788 LEU Chi-restraints excluded: chain E residue 790 LEU Chi-restraints excluded: chain E residue 825 GLU Chi-restraints excluded: chain E residue 954 LEU Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1496 VAL Chi-restraints excluded: chain E residue 1501 LEU Chi-restraints excluded: chain E residue 1842 VAL Chi-restraints excluded: chain E residue 1920 PHE Chi-restraints excluded: chain E residue 1956 THR Chi-restraints excluded: chain E residue 1989 THR Chi-restraints excluded: chain E residue 2097 GLU Chi-restraints excluded: chain E residue 2157 LEU Chi-restraints excluded: chain E residue 2271 LEU Chi-restraints excluded: chain E residue 2351 VAL Chi-restraints excluded: chain E residue 2363 SER Chi-restraints excluded: chain E residue 2401 THR Chi-restraints excluded: chain E residue 2480 LEU Chi-restraints excluded: chain E residue 2516 ASN Chi-restraints excluded: chain E residue 2560 LEU Chi-restraints excluded: chain E residue 2613 ASN Chi-restraints excluded: chain E residue 2619 CYS Chi-restraints excluded: chain E residue 2634 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 275 optimal weight: 9.9990 chunk 177 optimal weight: 9.9990 chunk 265 optimal weight: 0.0040 chunk 134 optimal weight: 0.9990 chunk 87 optimal weight: 5.9990 chunk 86 optimal weight: 0.6980 chunk 283 optimal weight: 3.9990 chunk 303 optimal weight: 0.9990 chunk 220 optimal weight: 7.9990 chunk 41 optimal weight: 0.9990 chunk 350 optimal weight: 2.9990 overall best weight: 0.7398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 287 HIS ** D 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1377 HIS D2522 GLN E 87 HIS ** E 857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1347 GLN ** E1981 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2089 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2742 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7448 moved from start: 0.3625 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 38338 Z= 0.160 Angle : 0.604 13.848 51915 Z= 0.287 Chirality : 0.039 0.336 6006 Planarity : 0.004 0.068 6423 Dihedral : 5.467 114.262 5235 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 2.58 % Allowed : 19.04 % Favored : 78.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.02 (0.13), residues: 4418 helix: 1.97 (0.09), residues: 3149 sheet: 0.08 (0.91), residues: 27 loop : -0.20 (0.18), residues: 1242 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.001 TRP D2390 HIS 0.019 0.001 HIS B 287 PHE 0.036 0.001 PHE A 110 TYR 0.019 0.001 TYR E 849 ARG 0.007 0.000 ARG A1500 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 826 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 720 time to evaluate : 4.321 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 150 MET cc_start: 0.7184 (tpp) cc_final: 0.6840 (tpp) REVERT: A 176 GLU cc_start: 0.7434 (mm-30) cc_final: 0.7037 (mm-30) REVERT: A 199 MET cc_start: 0.8277 (tpp) cc_final: 0.7951 (tpp) REVERT: A 296 TRP cc_start: 0.7322 (p-90) cc_final: 0.7047 (p-90) REVERT: A 300 PHE cc_start: 0.7225 (t80) cc_final: 0.6983 (t80) REVERT: A 405 TYR cc_start: 0.7702 (p90) cc_final: 0.7396 (p90) REVERT: A 422 GLU cc_start: 0.8136 (tp30) cc_final: 0.7784 (tp30) REVERT: A 430 ASP cc_start: 0.7837 (m-30) cc_final: 0.7136 (t0) REVERT: A 442 PHE cc_start: 0.6430 (t80) cc_final: 0.5638 (p90) REVERT: A 602 LEU cc_start: 0.8323 (OUTLIER) cc_final: 0.8054 (mp) REVERT: A 606 GLU cc_start: 0.9083 (pm20) cc_final: 0.7765 (mm-30) REVERT: A 636 LYS cc_start: 0.7227 (mttt) cc_final: 0.6204 (tptp) REVERT: A 894 ILE cc_start: 0.8445 (mm) cc_final: 0.8233 (pt) REVERT: A 963 LEU cc_start: 0.8940 (OUTLIER) cc_final: 0.8640 (mm) REVERT: A 1068 SER cc_start: 0.7807 (t) cc_final: 0.7520 (p) REVERT: A 1072 ASN cc_start: 0.8298 (t0) cc_final: 0.7886 (t0) REVERT: A 1234 GLU cc_start: 0.8405 (mp0) cc_final: 0.7910 (mm-30) REVERT: A 1244 MET cc_start: 0.7804 (OUTLIER) cc_final: 0.6871 (tpp) REVERT: A 1371 ASN cc_start: 0.7777 (m-40) cc_final: 0.7516 (m-40) REVERT: B 223 LEU cc_start: 0.7779 (mt) cc_final: 0.7526 (tp) REVERT: B 230 THR cc_start: 0.6565 (m) cc_final: 0.6223 (m) REVERT: B 265 VAL cc_start: 0.7576 (m) cc_final: 0.7279 (p) REVERT: B 269 GLN cc_start: 0.8179 (mt0) cc_final: 0.7850 (mp10) REVERT: C 140 GLU cc_start: 0.7452 (tp30) cc_final: 0.6482 (pt0) REVERT: D 226 MET cc_start: 0.5191 (mtt) cc_final: 0.3964 (tpt) REVERT: D 228 MET cc_start: 0.8125 (OUTLIER) cc_final: 0.7424 (ppp) REVERT: D 276 MET cc_start: 0.8114 (mmt) cc_final: 0.7469 (mtt) REVERT: D 830 ASP cc_start: 0.8573 (t0) cc_final: 0.8284 (t0) REVERT: D 963 MET cc_start: 0.9221 (tpp) cc_final: 0.9014 (ttt) REVERT: D 1062 GLU cc_start: 0.7685 (mt-10) cc_final: 0.7441 (tt0) REVERT: D 1171 GLU cc_start: 0.6801 (tm-30) cc_final: 0.6385 (tm-30) REVERT: D 1303 LYS cc_start: 0.7904 (mmtp) cc_final: 0.7606 (tttt) REVERT: D 1349 MET cc_start: 0.7272 (mtp) cc_final: 0.7057 (mtp) REVERT: D 2117 MET cc_start: 0.8183 (tpp) cc_final: 0.7958 (tpp) REVERT: D 2178 GLN cc_start: 0.7063 (tp40) cc_final: 0.6668 (mm110) REVERT: D 2229 GLN cc_start: 0.8717 (OUTLIER) cc_final: 0.8279 (mp10) REVERT: D 2235 LEU cc_start: 0.7917 (tt) cc_final: 0.7712 (mm) REVERT: D 2246 TYR cc_start: 0.8167 (t80) cc_final: 0.7211 (m-80) REVERT: D 2413 ARG cc_start: 0.5148 (mtm110) cc_final: 0.4896 (mtt90) REVERT: D 2425 HIS cc_start: 0.6879 (t-90) cc_final: 0.6571 (t-90) REVERT: D 2609 LYS cc_start: 0.8246 (pttt) cc_final: 0.7793 (mttt) REVERT: E 361 HIS cc_start: 0.7611 (OUTLIER) cc_final: 0.7255 (t-90) REVERT: E 785 ASN cc_start: 0.6843 (OUTLIER) cc_final: 0.6458 (p0) REVERT: E 848 ASP cc_start: 0.8294 (t0) cc_final: 0.8045 (t0) REVERT: E 918 GLU cc_start: 0.8125 (mp0) cc_final: 0.7598 (mp0) REVERT: E 936 GLN cc_start: 0.8359 (mm-40) cc_final: 0.8068 (mm-40) REVERT: E 1184 MET cc_start: 0.8824 (mmm) cc_final: 0.8330 (mpp) REVERT: E 1192 ASN cc_start: 0.8745 (t0) cc_final: 0.8414 (t0) REVERT: E 1906 LEU cc_start: 0.8777 (tp) cc_final: 0.8568 (tt) REVERT: E 1907 MET cc_start: 0.8438 (mmm) cc_final: 0.7972 (mmm) REVERT: E 1920 PHE cc_start: 0.8290 (OUTLIER) cc_final: 0.7781 (m-10) REVERT: E 2003 GLN cc_start: 0.7795 (tm-30) cc_final: 0.7430 (tm-30) REVERT: E 2087 GLN cc_start: 0.8550 (mm-40) cc_final: 0.8350 (mm110) REVERT: E 2237 MET cc_start: 0.8128 (ttm) cc_final: 0.7752 (mtt) REVERT: E 2489 PHE cc_start: 0.8256 (t80) cc_final: 0.7940 (t80) REVERT: E 2494 GLU cc_start: 0.8403 (tt0) cc_final: 0.8124 (tt0) REVERT: E 2646 MET cc_start: 0.5954 (pmm) cc_final: 0.5334 (pmm) outliers start: 106 outliers final: 76 residues processed: 777 average time/residue: 0.4527 time to fit residues: 596.3395 Evaluate side-chains 767 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 683 time to evaluate : 4.309 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 73 THR Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 278 SER Chi-restraints excluded: chain A residue 411 PHE Chi-restraints excluded: chain A residue 472 SER Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain A residue 579 PHE Chi-restraints excluded: chain A residue 592 SER Chi-restraints excluded: chain A residue 598 ILE Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 900 CYS Chi-restraints excluded: chain A residue 933 LEU Chi-restraints excluded: chain A residue 963 LEU Chi-restraints excluded: chain A residue 964 VAL Chi-restraints excluded: chain A residue 1024 LEU Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1113 SER Chi-restraints excluded: chain A residue 1190 LEU Chi-restraints excluded: chain A residue 1225 VAL Chi-restraints excluded: chain A residue 1244 MET Chi-restraints excluded: chain A residue 1250 PHE Chi-restraints excluded: chain A residue 1307 ILE Chi-restraints excluded: chain A residue 1319 VAL Chi-restraints excluded: chain A residue 1326 LEU Chi-restraints excluded: chain A residue 1399 MET Chi-restraints excluded: chain A residue 1424 LEU Chi-restraints excluded: chain A residue 1494 LEU Chi-restraints excluded: chain A residue 1501 LEU Chi-restraints excluded: chain A residue 1503 VAL Chi-restraints excluded: chain B residue 316 TYR Chi-restraints excluded: chain B residue 365 TYR Chi-restraints excluded: chain D residue 197 LEU Chi-restraints excluded: chain D residue 228 MET Chi-restraints excluded: chain D residue 231 MET Chi-restraints excluded: chain D residue 563 THR Chi-restraints excluded: chain D residue 576 LEU Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 686 LEU Chi-restraints excluded: chain D residue 823 LEU Chi-restraints excluded: chain D residue 827 LEU Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1015 VAL Chi-restraints excluded: chain D residue 1059 MET Chi-restraints excluded: chain D residue 1101 GLU Chi-restraints excluded: chain D residue 1116 ASP Chi-restraints excluded: chain D residue 1385 CYS Chi-restraints excluded: chain D residue 2019 ASP Chi-restraints excluded: chain D residue 2023 LEU Chi-restraints excluded: chain D residue 2045 LEU Chi-restraints excluded: chain D residue 2107 THR Chi-restraints excluded: chain D residue 2148 ILE Chi-restraints excluded: chain D residue 2229 GLN Chi-restraints excluded: chain D residue 2263 VAL Chi-restraints excluded: chain D residue 2270 LEU Chi-restraints excluded: chain D residue 2341 LEU Chi-restraints excluded: chain D residue 2615 GLN Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 361 HIS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 785 ASN Chi-restraints excluded: chain E residue 790 LEU Chi-restraints excluded: chain E residue 825 GLU Chi-restraints excluded: chain E residue 909 ILE Chi-restraints excluded: chain E residue 954 LEU Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1496 VAL Chi-restraints excluded: chain E residue 1501 LEU Chi-restraints excluded: chain E residue 1842 VAL Chi-restraints excluded: chain E residue 1920 PHE Chi-restraints excluded: chain E residue 1956 THR Chi-restraints excluded: chain E residue 2097 GLU Chi-restraints excluded: chain E residue 2271 LEU Chi-restraints excluded: chain E residue 2351 VAL Chi-restraints excluded: chain E residue 2385 THR Chi-restraints excluded: chain E residue 2401 THR Chi-restraints excluded: chain E residue 2404 LEU Chi-restraints excluded: chain E residue 2480 LEU Chi-restraints excluded: chain E residue 2513 ILE Chi-restraints excluded: chain E residue 2516 ASN Chi-restraints excluded: chain E residue 2592 MET Chi-restraints excluded: chain E residue 2613 ASN Chi-restraints excluded: chain E residue 2619 CYS Chi-restraints excluded: chain E residue 2634 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 405 optimal weight: 0.9980 chunk 426 optimal weight: 5.9990 chunk 389 optimal weight: 0.9990 chunk 414 optimal weight: 0.6980 chunk 249 optimal weight: 0.9990 chunk 180 optimal weight: 20.0000 chunk 325 optimal weight: 8.9990 chunk 127 optimal weight: 9.9990 chunk 374 optimal weight: 2.9990 chunk 392 optimal weight: 0.0870 chunk 413 optimal weight: 3.9990 overall best weight: 0.7562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 287 HIS ** C 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 87 HIS ** E 857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1188 GLN ** E2089 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2633 HIS E2742 GLN E2856 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7433 moved from start: 0.3740 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 38338 Z= 0.161 Angle : 0.611 14.016 51915 Z= 0.291 Chirality : 0.039 0.336 6006 Planarity : 0.004 0.069 6423 Dihedral : 5.339 101.156 5235 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 9.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 2.46 % Allowed : 19.74 % Favored : 77.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.01 (0.13), residues: 4418 helix: 1.97 (0.09), residues: 3142 sheet: -0.46 (0.76), residues: 37 loop : -0.21 (0.18), residues: 1239 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.001 TRP D2390 HIS 0.006 0.001 HIS B 287 PHE 0.044 0.001 PHE D2478 TYR 0.017 0.001 TYR E 849 ARG 0.009 0.000 ARG A1468 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 817 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 101 poor density : 716 time to evaluate : 4.657 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 150 MET cc_start: 0.7170 (tpp) cc_final: 0.6807 (tpp) REVERT: A 176 GLU cc_start: 0.7445 (mm-30) cc_final: 0.7034 (mm-30) REVERT: A 199 MET cc_start: 0.8257 (tpp) cc_final: 0.7869 (tpp) REVERT: A 296 TRP cc_start: 0.7281 (p-90) cc_final: 0.7034 (p-90) REVERT: A 300 PHE cc_start: 0.7360 (t80) cc_final: 0.7110 (t80) REVERT: A 405 TYR cc_start: 0.7658 (p90) cc_final: 0.7348 (p90) REVERT: A 422 GLU cc_start: 0.8128 (tp30) cc_final: 0.7769 (tp30) REVERT: A 430 ASP cc_start: 0.7824 (m-30) cc_final: 0.7140 (t0) REVERT: A 442 PHE cc_start: 0.6555 (t80) cc_final: 0.5593 (p90) REVERT: A 602 LEU cc_start: 0.8278 (OUTLIER) cc_final: 0.8025 (mp) REVERT: A 606 GLU cc_start: 0.9068 (pm20) cc_final: 0.7781 (mm-30) REVERT: A 636 LYS cc_start: 0.7238 (mttt) cc_final: 0.6163 (tmtt) REVERT: A 963 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8582 (mm) REVERT: A 1009 GLU cc_start: 0.8520 (tp30) cc_final: 0.8209 (tp30) REVERT: A 1068 SER cc_start: 0.7873 (t) cc_final: 0.7559 (p) REVERT: A 1072 ASN cc_start: 0.8271 (t0) cc_final: 0.7835 (t0) REVERT: A 1234 GLU cc_start: 0.8415 (mp0) cc_final: 0.7790 (mm-30) REVERT: A 1244 MET cc_start: 0.7776 (OUTLIER) cc_final: 0.6851 (tpp) REVERT: A 1371 ASN cc_start: 0.7851 (m-40) cc_final: 0.7567 (m-40) REVERT: B 265 VAL cc_start: 0.7595 (m) cc_final: 0.7263 (p) REVERT: B 269 GLN cc_start: 0.8123 (mt0) cc_final: 0.7799 (mp10) REVERT: C 113 LEU cc_start: 0.7205 (mt) cc_final: 0.6247 (mt) REVERT: C 140 GLU cc_start: 0.7391 (tp30) cc_final: 0.6477 (pt0) REVERT: C 146 MET cc_start: 0.5014 (ppp) cc_final: 0.4265 (ppp) REVERT: D 226 MET cc_start: 0.5225 (mtt) cc_final: 0.4049 (tpt) REVERT: D 228 MET cc_start: 0.8106 (OUTLIER) cc_final: 0.7420 (ppp) REVERT: D 276 MET cc_start: 0.8154 (mmt) cc_final: 0.7362 (mtt) REVERT: D 830 ASP cc_start: 0.8549 (t0) cc_final: 0.8252 (t0) REVERT: D 1062 GLU cc_start: 0.7683 (mt-10) cc_final: 0.7437 (tt0) REVERT: D 1171 GLU cc_start: 0.6788 (tm-30) cc_final: 0.6231 (tm-30) REVERT: D 1303 LYS cc_start: 0.7884 (mmtp) cc_final: 0.7603 (tttt) REVERT: D 2117 MET cc_start: 0.8188 (tpp) cc_final: 0.7971 (tpp) REVERT: D 2178 GLN cc_start: 0.6942 (tp40) cc_final: 0.6566 (mm110) REVERT: D 2235 LEU cc_start: 0.8067 (tt) cc_final: 0.7758 (mm) REVERT: D 2246 TYR cc_start: 0.8296 (t80) cc_final: 0.7371 (m-80) REVERT: D 2609 LYS cc_start: 0.8365 (pttt) cc_final: 0.7902 (mttt) REVERT: E 361 HIS cc_start: 0.7621 (OUTLIER) cc_final: 0.7302 (t-90) REVERT: E 785 ASN cc_start: 0.6709 (OUTLIER) cc_final: 0.6505 (p0) REVERT: E 825 GLU cc_start: 0.8339 (OUTLIER) cc_final: 0.7919 (pm20) REVERT: E 848 ASP cc_start: 0.8293 (t0) cc_final: 0.8022 (t0) REVERT: E 918 GLU cc_start: 0.7992 (mp0) cc_final: 0.7560 (mp0) REVERT: E 936 GLN cc_start: 0.8242 (mm-40) cc_final: 0.7943 (mm-40) REVERT: E 1184 MET cc_start: 0.8867 (mmm) cc_final: 0.8427 (mpp) REVERT: E 1192 ASN cc_start: 0.8740 (t0) cc_final: 0.8428 (t0) REVERT: E 1630 MET cc_start: 0.8221 (mmm) cc_final: 0.7960 (mmm) REVERT: E 1906 LEU cc_start: 0.8784 (tp) cc_final: 0.8553 (tt) REVERT: E 1907 MET cc_start: 0.8491 (mmm) cc_final: 0.8052 (mmm) REVERT: E 1920 PHE cc_start: 0.8285 (OUTLIER) cc_final: 0.7677 (m-10) REVERT: E 2003 GLN cc_start: 0.7769 (tm-30) cc_final: 0.7410 (tm-30) REVERT: E 2087 GLN cc_start: 0.8527 (mm-40) cc_final: 0.8321 (mm-40) REVERT: E 2237 MET cc_start: 0.8148 (ttm) cc_final: 0.7791 (mtt) REVERT: E 2494 GLU cc_start: 0.8374 (tt0) cc_final: 0.8105 (tt0) REVERT: E 2535 MET cc_start: 0.7749 (tpt) cc_final: 0.7200 (tpp) REVERT: E 2646 MET cc_start: 0.6000 (pmm) cc_final: 0.5368 (pmm) REVERT: E 2804 CYS cc_start: 0.8458 (t) cc_final: 0.7844 (p) outliers start: 101 outliers final: 71 residues processed: 772 average time/residue: 0.4607 time to fit residues: 602.5658 Evaluate side-chains 761 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 682 time to evaluate : 4.764 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 278 SER Chi-restraints excluded: chain A residue 411 PHE Chi-restraints excluded: chain A residue 472 SER Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain A residue 579 PHE Chi-restraints excluded: chain A residue 592 SER Chi-restraints excluded: chain A residue 598 ILE Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 900 CYS Chi-restraints excluded: chain A residue 933 LEU Chi-restraints excluded: chain A residue 963 LEU Chi-restraints excluded: chain A residue 964 VAL Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1113 SER Chi-restraints excluded: chain A residue 1190 LEU Chi-restraints excluded: chain A residue 1244 MET Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain A residue 1250 PHE Chi-restraints excluded: chain A residue 1307 ILE Chi-restraints excluded: chain A residue 1319 VAL Chi-restraints excluded: chain A residue 1326 LEU Chi-restraints excluded: chain A residue 1399 MET Chi-restraints excluded: chain A residue 1424 LEU Chi-restraints excluded: chain A residue 1494 LEU Chi-restraints excluded: chain A residue 1501 LEU Chi-restraints excluded: chain A residue 1503 VAL Chi-restraints excluded: chain B residue 316 TYR Chi-restraints excluded: chain D residue 197 LEU Chi-restraints excluded: chain D residue 228 MET Chi-restraints excluded: chain D residue 563 THR Chi-restraints excluded: chain D residue 576 LEU Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 686 LEU Chi-restraints excluded: chain D residue 823 LEU Chi-restraints excluded: chain D residue 827 LEU Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1015 VAL Chi-restraints excluded: chain D residue 1101 GLU Chi-restraints excluded: chain D residue 1116 ASP Chi-restraints excluded: chain D residue 1385 CYS Chi-restraints excluded: chain D residue 2019 ASP Chi-restraints excluded: chain D residue 2023 LEU Chi-restraints excluded: chain D residue 2045 LEU Chi-restraints excluded: chain D residue 2107 THR Chi-restraints excluded: chain D residue 2148 ILE Chi-restraints excluded: chain D residue 2263 VAL Chi-restraints excluded: chain D residue 2270 LEU Chi-restraints excluded: chain D residue 2341 LEU Chi-restraints excluded: chain D residue 2615 GLN Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 361 HIS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 785 ASN Chi-restraints excluded: chain E residue 790 LEU Chi-restraints excluded: chain E residue 825 GLU Chi-restraints excluded: chain E residue 909 ILE Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1496 VAL Chi-restraints excluded: chain E residue 1501 LEU Chi-restraints excluded: chain E residue 1842 VAL Chi-restraints excluded: chain E residue 1920 PHE Chi-restraints excluded: chain E residue 1956 THR Chi-restraints excluded: chain E residue 1989 THR Chi-restraints excluded: chain E residue 2097 GLU Chi-restraints excluded: chain E residue 2271 LEU Chi-restraints excluded: chain E residue 2351 VAL Chi-restraints excluded: chain E residue 2363 SER Chi-restraints excluded: chain E residue 2385 THR Chi-restraints excluded: chain E residue 2401 THR Chi-restraints excluded: chain E residue 2404 LEU Chi-restraints excluded: chain E residue 2480 LEU Chi-restraints excluded: chain E residue 2513 ILE Chi-restraints excluded: chain E residue 2516 ASN Chi-restraints excluded: chain E residue 2592 MET Chi-restraints excluded: chain E residue 2613 ASN Chi-restraints excluded: chain E residue 2619 CYS Chi-restraints excluded: chain E residue 2634 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 272 optimal weight: 9.9990 chunk 438 optimal weight: 10.0000 chunk 267 optimal weight: 6.9990 chunk 208 optimal weight: 0.9990 chunk 305 optimal weight: 20.0000 chunk 460 optimal weight: 8.9990 chunk 423 optimal weight: 6.9990 chunk 366 optimal weight: 10.0000 chunk 38 optimal weight: 5.9990 chunk 283 optimal weight: 7.9990 chunk 224 optimal weight: 5.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 ASN ** A 736 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1270 GLN B 287 HIS ** C 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 797 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D2526 HIS D2576 GLN E 87 HIS ** E 857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1188 GLN ** E1930 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2553 GLN E2633 HIS E2742 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7589 moved from start: 0.4152 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.074 38338 Z= 0.351 Angle : 0.722 12.699 51915 Z= 0.354 Chirality : 0.044 0.340 6006 Planarity : 0.005 0.070 6423 Dihedral : 5.759 88.967 5235 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 11.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.99 % Favored : 97.01 % Rotamer: Outliers : 2.43 % Allowed : 20.11 % Favored : 77.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.64 (0.13), residues: 4418 helix: 1.70 (0.09), residues: 3126 sheet: -0.18 (0.87), residues: 27 loop : -0.38 (0.18), residues: 1265 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP D2390 HIS 0.006 0.001 HIS D1091 PHE 0.036 0.002 PHE A 110 TYR 0.021 0.002 TYR B 295 ARG 0.006 0.001 ARG D2110 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8836 Ramachandran restraints generated. 4418 Oldfield, 0 Emsley, 4418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 790 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 690 time to evaluate : 4.418 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 59 MET cc_start: 0.6902 (tpp) cc_final: 0.6570 (tpp) REVERT: A 150 MET cc_start: 0.7247 (tpp) cc_final: 0.6933 (tpp) REVERT: A 176 GLU cc_start: 0.7586 (mm-30) cc_final: 0.7014 (mm-30) REVERT: A 199 MET cc_start: 0.8289 (tpp) cc_final: 0.8028 (tpp) REVERT: A 283 VAL cc_start: 0.8593 (m) cc_final: 0.8367 (p) REVERT: A 296 TRP cc_start: 0.7693 (p-90) cc_final: 0.7461 (p-90) REVERT: A 300 PHE cc_start: 0.7427 (t80) cc_final: 0.7056 (t80) REVERT: A 405 TYR cc_start: 0.7928 (p90) cc_final: 0.7593 (p90) REVERT: A 422 GLU cc_start: 0.8208 (tp30) cc_final: 0.7833 (tp30) REVERT: A 430 ASP cc_start: 0.7966 (m-30) cc_final: 0.7243 (t0) REVERT: A 442 PHE cc_start: 0.6528 (t80) cc_final: 0.5845 (p90) REVERT: A 474 PHE cc_start: 0.8270 (m-10) cc_final: 0.7898 (m-10) REVERT: A 602 LEU cc_start: 0.8562 (OUTLIER) cc_final: 0.8319 (mp) REVERT: A 636 LYS cc_start: 0.7193 (mttt) cc_final: 0.6162 (tmtt) REVERT: A 963 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8574 (mm) REVERT: A 1072 ASN cc_start: 0.8369 (t0) cc_final: 0.7970 (t0) REVERT: A 1244 MET cc_start: 0.7558 (OUTLIER) cc_final: 0.6701 (tpp) REVERT: A 1371 ASN cc_start: 0.7967 (m-40) cc_final: 0.7758 (m-40) REVERT: A 1419 ASN cc_start: 0.8518 (t0) cc_final: 0.8300 (t0) REVERT: B 263 GLN cc_start: 0.5457 (tm-30) cc_final: 0.5182 (tm-30) REVERT: B 269 GLN cc_start: 0.8058 (mt0) cc_final: 0.7809 (mp10) REVERT: D 226 MET cc_start: 0.5142 (mtt) cc_final: 0.3908 (tpt) REVERT: D 276 MET cc_start: 0.8215 (mmt) cc_final: 0.7520 (mtt) REVERT: D 562 LYS cc_start: 0.7361 (ttmt) cc_final: 0.7096 (ptmm) REVERT: D 812 MET cc_start: 0.8942 (tpp) cc_final: 0.8505 (mtt) REVERT: D 830 ASP cc_start: 0.8597 (t0) cc_final: 0.8290 (t0) REVERT: D 834 ILE cc_start: 0.8296 (pt) cc_final: 0.7975 (pt) REVERT: D 1062 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7535 (tt0) REVERT: D 1081 LYS cc_start: 0.7390 (pptt) cc_final: 0.7130 (pttp) REVERT: D 1171 GLU cc_start: 0.7155 (tm-30) cc_final: 0.6832 (tm-30) REVERT: D 2117 MET cc_start: 0.8264 (tpp) cc_final: 0.7912 (tpp) REVERT: D 2178 GLN cc_start: 0.7275 (tp40) cc_final: 0.6900 (mm110) REVERT: D 2246 TYR cc_start: 0.8417 (t80) cc_final: 0.7400 (m-80) REVERT: D 2559 MET cc_start: 0.7913 (mmm) cc_final: 0.7673 (tpp) REVERT: D 2609 LYS cc_start: 0.8285 (pttt) cc_final: 0.7777 (mttt) REVERT: E 361 HIS cc_start: 0.7594 (OUTLIER) cc_final: 0.7255 (t-90) REVERT: E 785 ASN cc_start: 0.7839 (OUTLIER) cc_final: 0.7479 (p0) REVERT: E 848 ASP cc_start: 0.8455 (t0) cc_final: 0.8212 (t0) REVERT: E 930 ASP cc_start: 0.8486 (m-30) cc_final: 0.8116 (m-30) REVERT: E 936 GLN cc_start: 0.8365 (mm-40) cc_final: 0.8053 (mm-40) REVERT: E 1184 MET cc_start: 0.9036 (mmm) cc_final: 0.8453 (mpp) REVERT: E 1192 ASN cc_start: 0.8841 (t0) cc_final: 0.8563 (t0) REVERT: E 1471 SER cc_start: 0.8731 (m) cc_final: 0.8415 (p) REVERT: E 1606 MET cc_start: 0.8303 (tpp) cc_final: 0.7831 (tpp) REVERT: E 1907 MET cc_start: 0.8636 (mmm) cc_final: 0.8235 (mmm) REVERT: E 1920 PHE cc_start: 0.8560 (OUTLIER) cc_final: 0.8007 (m-10) REVERT: E 2003 GLN cc_start: 0.8155 (tm-30) cc_final: 0.7701 (tm-30) REVERT: E 2198 ILE cc_start: 0.9219 (mm) cc_final: 0.8997 (mt) REVERT: E 2494 GLU cc_start: 0.8448 (tt0) cc_final: 0.8130 (tt0) REVERT: E 2646 MET cc_start: 0.6218 (pmm) cc_final: 0.5800 (pmm) REVERT: E 2804 CYS cc_start: 0.8358 (t) cc_final: 0.7814 (p) outliers start: 100 outliers final: 75 residues processed: 744 average time/residue: 0.4693 time to fit residues: 592.5765 Evaluate side-chains 748 residues out of total 4114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 667 time to evaluate : 4.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 411 PHE Chi-restraints excluded: chain A residue 472 SER Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain A residue 579 PHE Chi-restraints excluded: chain A residue 592 SER Chi-restraints excluded: chain A residue 598 ILE Chi-restraints excluded: chain A residue 602 LEU Chi-restraints excluded: chain A residue 900 CYS Chi-restraints excluded: chain A residue 933 LEU Chi-restraints excluded: chain A residue 963 LEU Chi-restraints excluded: chain A residue 964 VAL Chi-restraints excluded: chain A residue 1024 LEU Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1190 LEU Chi-restraints excluded: chain A residue 1225 VAL Chi-restraints excluded: chain A residue 1244 MET Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain A residue 1250 PHE Chi-restraints excluded: chain A residue 1307 ILE Chi-restraints excluded: chain A residue 1319 VAL Chi-restraints excluded: chain A residue 1332 MET Chi-restraints excluded: chain A residue 1399 MET Chi-restraints excluded: chain A residue 1501 LEU Chi-restraints excluded: chain A residue 1503 VAL Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 287 HIS Chi-restraints excluded: chain B residue 316 TYR Chi-restraints excluded: chain B residue 349 ASP Chi-restraints excluded: chain D residue 197 LEU Chi-restraints excluded: chain D residue 228 MET Chi-restraints excluded: chain D residue 563 THR Chi-restraints excluded: chain D residue 576 LEU Chi-restraints excluded: chain D residue 636 VAL Chi-restraints excluded: chain D residue 686 LEU Chi-restraints excluded: chain D residue 827 LEU Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 1008 LEU Chi-restraints excluded: chain D residue 1101 GLU Chi-restraints excluded: chain D residue 1116 ASP Chi-restraints excluded: chain D residue 1174 SER Chi-restraints excluded: chain D residue 1367 LEU Chi-restraints excluded: chain D residue 1385 CYS Chi-restraints excluded: chain D residue 2019 ASP Chi-restraints excluded: chain D residue 2023 LEU Chi-restraints excluded: chain D residue 2045 LEU Chi-restraints excluded: chain D residue 2107 THR Chi-restraints excluded: chain D residue 2213 THR Chi-restraints excluded: chain D residue 2270 LEU Chi-restraints excluded: chain D residue 2341 LEU Chi-restraints excluded: chain D residue 2449 ASP Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 361 HIS Chi-restraints excluded: chain E residue 785 ASN Chi-restraints excluded: chain E residue 790 LEU Chi-restraints excluded: chain E residue 825 GLU Chi-restraints excluded: chain E residue 909 ILE Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1203 SER Chi-restraints excluded: chain E residue 1496 VAL Chi-restraints excluded: chain E residue 1499 ILE Chi-restraints excluded: chain E residue 1501 LEU Chi-restraints excluded: chain E residue 1842 VAL Chi-restraints excluded: chain E residue 1895 GLU Chi-restraints excluded: chain E residue 1920 PHE Chi-restraints excluded: chain E residue 1956 THR Chi-restraints excluded: chain E residue 1989 THR Chi-restraints excluded: chain E residue 2097 GLU Chi-restraints excluded: chain E residue 2339 LEU Chi-restraints excluded: chain E residue 2351 VAL Chi-restraints excluded: chain E residue 2363 SER Chi-restraints excluded: chain E residue 2385 THR Chi-restraints excluded: chain E residue 2401 THR Chi-restraints excluded: chain E residue 2404 LEU Chi-restraints excluded: chain E residue 2496 LEU Chi-restraints excluded: chain E residue 2513 ILE Chi-restraints excluded: chain E residue 2516 ASN Chi-restraints excluded: chain E residue 2613 ASN Chi-restraints excluded: chain E residue 2619 CYS Chi-restraints excluded: chain E residue 2634 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 462 random chunks: chunk 291 optimal weight: 7.9990 chunk 390 optimal weight: 2.9990 chunk 112 optimal weight: 7.9990 chunk 337 optimal weight: 9.9990 chunk 54 optimal weight: 8.9990 chunk 101 optimal weight: 5.9990 chunk 367 optimal weight: 5.9990 chunk 153 optimal weight: 1.9990 chunk 376 optimal weight: 3.9990 chunk 46 optimal weight: 0.4980 chunk 67 optimal weight: 6.9990 overall best weight: 3.0988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 471 HIS B 287 HIS B 348 ASN ** C 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 502 GLN D 797 ASN ** D1053 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 87 HIS ** E 857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 933 GLN ** E 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1930 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2633 HIS E2742 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4390 r_free = 0.4390 target = 0.182744 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3914 r_free = 0.3914 target = 0.136924 restraints weight = 74458.954| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3971 r_free = 0.3971 target = 0.141507 restraints weight = 32402.015| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3985 r_free = 0.3985 target = 0.143183 restraints weight = 18236.807| |-----------------------------------------------------------------------------| r_work (final): 0.3935 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7537 moved from start: 0.4283 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 38338 Z= 0.244 Angle : 0.675 12.800 51915 Z= 0.326 Chirality : 0.042 0.354 6006 Planarity : 0.004 0.070 6423 Dihedral : 5.604 84.105 5235 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 11.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 2.19 % Allowed : 20.93 % Favored : 76.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.01 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.64 (0.13), residues: 4418 helix: 1.73 (0.09), residues: 3121 sheet: -0.67 (0.69), residues: 37 loop : -0.41 (0.18), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP D2390 HIS 0.021 0.001 HIS B 287 PHE 0.034 0.002 PHE A 110 TYR 0.022 0.001 TYR D 868 ARG 0.008 0.000 ARG D2110 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10033.18 seconds wall clock time: 180 minutes 54.61 seconds (10854.61 seconds total)