Starting phenix.real_space_refine on Thu May 29 15:39:23 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8qu6_18656/05_2025/8qu6_18656.cif Found real_map, /net/cci-nas-00/data/ceres_data/8qu6_18656/05_2025/8qu6_18656.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.45 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8qu6_18656/05_2025/8qu6_18656.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8qu6_18656/05_2025/8qu6_18656.map" model { file = "/net/cci-nas-00/data/ceres_data/8qu6_18656/05_2025/8qu6_18656.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8qu6_18656/05_2025/8qu6_18656.cif" } resolution = 3.45 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.027 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 53 5.49 5 Mg 1 5.21 5 S 108 5.16 5 C 20160 2.51 5 N 5773 2.21 5 O 6367 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 65 residue(s): 0.88s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 32464 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 1716 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1716 Classifications: {'peptide': 226} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 211} Chain: "B" Number of atoms: 1779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1779 Classifications: {'peptide': 234} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 219} Chain: "C" Number of atoms: 8647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1117, 8647 Classifications: {'peptide': 1117} Link IDs: {'PCIS': 1, 'PTRANS': 58, 'TRANS': 1057} Chain: "D" Number of atoms: 9983 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1278, 9983 Classifications: {'peptide': 1278} Link IDs: {'PCIS': 2, 'PTRANS': 55, 'TRANS': 1220} Chain: "J" Number of atoms: 679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 679 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 6, 'TRANS': 76} Chain: "E" Number of atoms: 616 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 616 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 71} Chain breaks: 1 Chain: "F" Number of atoms: 2442 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2442 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 8, 'TRANS': 293} Chain breaks: 1 Chain: "H" Number of atoms: 5515 Number of conformers: 1 Conformer: "" Number of residues, atoms: 707, 5515 Classifications: {'peptide': 707} Link IDs: {'PTRANS': 36, 'TRANS': 670} Chain breaks: 1 Chain: "P" Number of atoms: 446 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 446 Classifications: {'DNA': 22} Link IDs: {'rna3p': 21} Chain: "O" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 638 Classifications: {'DNA': 31} Link IDs: {'rna3p': 30} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 1, ' ZN': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 19174 SG CYS D 890 31.802 62.058 87.914 1.00 18.96 S ATOM 19736 SG CYS D 967 34.936 64.171 88.668 1.00 15.04 S ATOM 19778 SG CYS D 974 32.586 63.130 91.413 1.00 14.26 S ATOM 19797 SG CYS D 977 34.651 60.605 89.933 1.00 14.72 S ATOM 12601 SG CYS D 60 31.058 127.018 104.370 1.00 43.45 S ATOM 12619 SG CYS D 62 31.140 130.506 103.198 1.00 42.75 S ATOM 12728 SG CYS D 75 28.099 128.392 102.408 1.00 44.41 S ATOM 12754 SG CYS D 78 32.023 127.290 100.475 1.00 45.00 S Time building chain proxies: 17.27, per 1000 atoms: 0.53 Number of scatterers: 32464 At special positions: 0 Unit cell: (127.541, 168.387, 184.226, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 108 16.00 P 53 15.00 Mg 1 11.99 O 6367 8.00 N 5773 7.00 C 20160 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 7.55 Conformation dependent library (CDL) restraints added in 3.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D2001 " pdb="ZN ZN D2001 " - pdb=" SG CYS D 974 " pdb="ZN ZN D2001 " - pdb=" SG CYS D 977 " pdb="ZN ZN D2001 " - pdb=" SG CYS D 890 " pdb="ZN ZN D2001 " - pdb=" SG CYS D 967 " pdb=" ZN D2002 " pdb="ZN ZN D2002 " - pdb=" SG CYS D 60 " pdb="ZN ZN D2002 " - pdb=" SG CYS D 62 " pdb="ZN ZN D2002 " - pdb=" SG CYS D 75 " pdb="ZN ZN D2002 " - pdb=" SG CYS D 78 " Number of angles added : 12 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7440 Finding SS restraints... Secondary structure from input PDB file: 159 helices and 46 sheets defined 45.8% alpha, 14.8% beta 22 base pairs and 39 stacking pairs defined. Time for finding SS restraints: 12.19 Creating SS restraints... Processing helix chain 'A' and resid 30 through 45 removed outlier: 3.649A pdb=" N LEU A 34 " --> pdb=" O PHE A 30 " (cutoff:3.500A) Processing helix chain 'A' and resid 72 through 81 Processing helix chain 'A' and resid 108 through 110 No H-bonds generated for 'chain 'A' and resid 108 through 110' Processing helix chain 'A' and resid 151 through 156 Processing helix chain 'A' and resid 203 through 224 removed outlier: 4.108A pdb=" N LEU A 221 " --> pdb=" O GLU A 217 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N ALA A 222 " --> pdb=" O LEU A 218 " (cutoff:3.500A) Processing helix chain 'B' and resid 29 through 45 removed outlier: 3.787A pdb=" N THR B 33 " --> pdb=" O GLY B 29 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASN B 36 " --> pdb=" O TYR B 32 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N SER B 37 " --> pdb=" O THR B 33 " (cutoff:3.500A) Processing helix chain 'B' and resid 72 through 82 Processing helix chain 'B' and resid 108 through 110 No H-bonds generated for 'chain 'B' and resid 108 through 110' Processing helix chain 'B' and resid 203 through 224 removed outlier: 3.869A pdb=" N LEU B 221 " --> pdb=" O GLU B 217 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ALA B 222 " --> pdb=" O LEU B 218 " (cutoff:3.500A) Processing helix chain 'C' and resid 45 through 57 removed outlier: 4.379A pdb=" N SER C 51 " --> pdb=" O VAL C 47 " (cutoff:3.500A) Processing helix chain 'C' and resid 58 through 67 Processing helix chain 'C' and resid 75 through 85 Processing helix chain 'C' and resid 109 through 116 Processing helix chain 'C' and resid 225 through 232 Processing helix chain 'C' and resid 235 through 244 Processing helix chain 'C' and resid 246 through 256 removed outlier: 3.533A pdb=" N MET C 250 " --> pdb=" O SER C 246 " (cutoff:3.500A) Processing helix chain 'C' and resid 260 through 273 removed outlier: 3.505A pdb=" N ALA C 264 " --> pdb=" O GLY C 260 " (cutoff:3.500A) Processing helix chain 'C' and resid 279 through 292 removed outlier: 4.423A pdb=" N LEU C 287 " --> pdb=" O ALA C 283 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU C 288 " --> pdb=" O GLN C 284 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE C 291 " --> pdb=" O LEU C 287 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 312 Processing helix chain 'C' and resid 325 through 341 Processing helix chain 'C' and resid 371 through 395 removed outlier: 3.544A pdb=" N ARG C 389 " --> pdb=" O SER C 385 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL C 390 " --> pdb=" O ARG C 386 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 409 removed outlier: 3.789A pdb=" N LEU C 408 " --> pdb=" O THR C 404 " (cutoff:3.500A) Processing helix chain 'C' and resid 411 through 425 Processing helix chain 'C' and resid 435 through 443 Processing helix chain 'C' and resid 455 through 459 removed outlier: 4.053A pdb=" N ALA C 459 " --> pdb=" O ARG C 456 " (cutoff:3.500A) Processing helix chain 'C' and resid 467 through 471 Processing helix chain 'C' and resid 524 through 528 removed outlier: 3.848A pdb=" N ASP C 528 " --> pdb=" O ALA C 524 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 524 through 528' Processing helix chain 'C' and resid 573 through 577 removed outlier: 4.264A pdb=" N MET C 577 " --> pdb=" O PRO C 574 " (cutoff:3.500A) Processing helix chain 'C' and resid 581 through 585 removed outlier: 3.551A pdb=" N ILE C 585 " --> pdb=" O THR C 582 " (cutoff:3.500A) Processing helix chain 'C' and resid 587 through 591 removed outlier: 3.634A pdb=" N ASP C 591 " --> pdb=" O LEU C 588 " (cutoff:3.500A) Processing helix chain 'C' and resid 592 through 604 removed outlier: 3.800A pdb=" N ARG C 604 " --> pdb=" O ALA C 600 " (cutoff:3.500A) Processing helix chain 'C' and resid 620 through 630 removed outlier: 4.160A pdb=" N ARG C 624 " --> pdb=" O GLY C 620 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY C 630 " --> pdb=" O ALA C 626 " (cutoff:3.500A) Processing helix chain 'C' and resid 730 through 735 Processing helix chain 'C' and resid 806 through 817 Processing helix chain 'C' and resid 847 through 849 No H-bonds generated for 'chain 'C' and resid 847 through 849' Processing helix chain 'C' and resid 891 through 895 Processing helix chain 'C' and resid 909 through 913 removed outlier: 3.694A pdb=" N GLY C 912 " --> pdb=" O ASN C 909 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 933 Processing helix chain 'C' and resid 944 through 948 removed outlier: 3.597A pdb=" N SER C 948 " --> pdb=" O ASP C 945 " (cutoff:3.500A) Processing helix chain 'C' and resid 951 through 954 Processing helix chain 'C' and resid 972 through 981 removed outlier: 3.800A pdb=" N GLY C 981 " --> pdb=" O ALA C 977 " (cutoff:3.500A) Processing helix chain 'C' and resid 1027 through 1031 Processing helix chain 'C' and resid 1060 through 1071 Processing helix chain 'C' and resid 1072 through 1081 Processing helix chain 'C' and resid 1086 through 1100 Processing helix chain 'C' and resid 1109 through 1122 Processing helix chain 'D' and resid 16 through 24 Processing helix chain 'D' and resid 48 through 53 Processing helix chain 'D' and resid 67 through 71 removed outlier: 3.526A pdb=" N LYS D 71 " --> pdb=" O VAL D 68 " (cutoff:3.500A) Processing helix chain 'D' and resid 86 through 90 removed outlier: 3.691A pdb=" N ARG D 89 " --> pdb=" O LYS D 86 " (cutoff:3.500A) Processing helix chain 'D' and resid 103 through 108 Processing helix chain 'D' and resid 112 through 119 Processing helix chain 'D' and resid 121 through 130 Processing helix chain 'D' and resid 140 through 185 removed outlier: 3.865A pdb=" N HIS D 145 " --> pdb=" O ASP D 141 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N ASN D 146 " --> pdb=" O GLU D 142 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N SER D 149 " --> pdb=" O HIS D 145 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N THR D 150 " --> pdb=" O ASN D 146 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ALA D 153 " --> pdb=" O SER D 149 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N VAL D 162 " --> pdb=" O GLU D 158 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN D 165 " --> pdb=" O ALA D 161 " (cutoff:3.500A) Processing helix chain 'D' and resid 190 through 228 removed outlier: 4.004A pdb=" N ARG D 194 " --> pdb=" O LYS D 190 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N VAL D 197 " --> pdb=" O VAL D 193 " (cutoff:3.500A) Processing helix chain 'D' and resid 237 through 249 Processing helix chain 'D' and resid 257 through 267 Processing helix chain 'D' and resid 269 through 284 Processing helix chain 'D' and resid 286 through 300 removed outlier: 3.687A pdb=" N ALA D 292 " --> pdb=" O LYS D 288 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LYS D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N VAL D 298 " --> pdb=" O LYS D 294 " (cutoff:3.500A) Processing helix chain 'D' and resid 300 through 305 Processing helix chain 'D' and resid 308 through 311 removed outlier: 4.004A pdb=" N GLY D 311 " --> pdb=" O SER D 308 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 308 through 311' Processing helix chain 'D' and resid 321 through 325 Processing helix chain 'D' and resid 338 through 360 removed outlier: 3.950A pdb=" N ASP D 342 " --> pdb=" O SER D 338 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU D 343 " --> pdb=" O ASP D 339 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG D 345 " --> pdb=" O ASN D 341 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU D 354 " --> pdb=" O ARG D 350 " (cutoff:3.500A) Processing helix chain 'D' and resid 363 through 383 Processing helix chain 'D' and resid 402 through 407 removed outlier: 3.635A pdb=" N LYS D 407 " --> pdb=" O ASP D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 445 through 452 Processing helix chain 'D' and resid 452 through 463 Processing helix chain 'D' and resid 468 through 479 Processing helix chain 'D' and resid 482 through 492 removed outlier: 3.600A pdb=" N GLU D 488 " --> pdb=" O TRP D 484 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLU D 489 " --> pdb=" O ASP D 485 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA D 492 " --> pdb=" O GLU D 488 " (cutoff:3.500A) Processing helix chain 'D' and resid 505 through 507 No H-bonds generated for 'chain 'D' and resid 505 through 507' Processing helix chain 'D' and resid 525 through 527 No H-bonds generated for 'chain 'D' and resid 525 through 527' Processing helix chain 'D' and resid 528 through 533 Processing helix chain 'D' and resid 548 through 558 Processing helix chain 'D' and resid 560 through 564 Processing helix chain 'D' and resid 579 through 590 Processing helix chain 'D' and resid 614 through 624 Processing helix chain 'D' and resid 643 through 651 removed outlier: 3.759A pdb=" N GLN D 649 " --> pdb=" O ASP D 645 " (cutoff:3.500A) Processing helix chain 'D' and resid 667 through 674 Processing helix chain 'D' and resid 688 through 703 Processing helix chain 'D' and resid 704 through 725 removed outlier: 3.595A pdb=" N ARG D 725 " --> pdb=" O TYR D 721 " (cutoff:3.500A) Processing helix chain 'D' and resid 740 through 762 removed outlier: 3.629A pdb=" N GLU D 751 " --> pdb=" O ARG D 747 " (cutoff:3.500A) Processing helix chain 'D' and resid 765 through 792 Processing helix chain 'D' and resid 796 through 804 removed outlier: 3.871A pdb=" N VAL D 802 " --> pdb=" O ILE D 798 " (cutoff:3.500A) Processing helix chain 'D' and resid 809 through 818 Processing helix chain 'D' and resid 844 through 881 removed outlier: 4.043A pdb=" N HIS D 853 " --> pdb=" O PHE D 849 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLY D 854 " --> pdb=" O ILE D 850 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ALA D 855 " --> pdb=" O ASN D 851 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU D 859 " --> pdb=" O ALA D 855 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ALA D 860 " --> pdb=" O ARG D 856 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA D 863 " --> pdb=" O LEU D 859 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N THR D 866 " --> pdb=" O THR D 862 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ALA D 867 " --> pdb=" O ALA D 863 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ASP D 868 " --> pdb=" O LEU D 864 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N SER D 869 " --> pdb=" O ARG D 865 " (cutoff:3.500A) Processing helix chain 'D' and resid 914 through 919 Processing helix chain 'D' and resid 944 through 955 Processing helix chain 'D' and resid 975 through 979 Processing helix chain 'D' and resid 993 through 1004 Processing helix chain 'D' and resid 1005 through 1009 removed outlier: 3.507A pdb=" N LEU D1009 " --> pdb=" O GLY D1006 " (cutoff:3.500A) Processing helix chain 'D' and resid 1028 through 1037 Processing helix chain 'D' and resid 1118 through 1127 Processing helix chain 'D' and resid 1127 through 1146 Processing helix chain 'D' and resid 1151 through 1162 removed outlier: 3.900A pdb=" N ILE D1155 " --> pdb=" O HIS D1151 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE D1158 " --> pdb=" O HIS D1154 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLN D1161 " --> pdb=" O VAL D1157 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N MET D1162 " --> pdb=" O ILE D1158 " (cutoff:3.500A) Processing helix chain 'D' and resid 1184 through 1194 Processing helix chain 'D' and resid 1210 through 1216 Processing helix chain 'D' and resid 1220 through 1228 removed outlier: 4.080A pdb=" N SER D1226 " --> pdb=" O LEU D1222 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N PHE D1227 " --> pdb=" O SER D1223 " (cutoff:3.500A) Processing helix chain 'D' and resid 1229 through 1241 Processing helix chain 'D' and resid 1251 through 1256 removed outlier: 3.616A pdb=" N ILE D1255 " --> pdb=" O GLU D1251 " (cutoff:3.500A) Processing helix chain 'D' and resid 1261 through 1264 Processing helix chain 'D' and resid 1265 through 1270 removed outlier: 3.626A pdb=" N ASN D1270 " --> pdb=" O SER D1266 " (cutoff:3.500A) Processing helix chain 'D' and resid 1276 through 1281 Processing helix chain 'J' and resid 80 through 87 Processing helix chain 'J' and resid 90 through 106 removed outlier: 3.744A pdb=" N GLU J 95 " --> pdb=" O VAL J 91 " (cutoff:3.500A) Processing helix chain 'E' and resid 30 through 34 Processing helix chain 'E' and resid 36 through 42 Processing helix chain 'E' and resid 46 through 66 Processing helix chain 'E' and resid 87 through 98 Processing helix chain 'F' and resid 143 through 157 removed outlier: 3.533A pdb=" N ALA F 157 " --> pdb=" O ALA F 153 " (cutoff:3.500A) Processing helix chain 'F' and resid 166 through 174 removed outlier: 3.728A pdb=" N GLN F 172 " --> pdb=" O ALA F 168 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY F 174 " --> pdb=" O LEU F 170 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 208 removed outlier: 3.604A pdb=" N ALA F 205 " --> pdb=" O LEU F 201 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU F 206 " --> pdb=" O ALA F 202 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N LYS F 207 " --> pdb=" O GLU F 203 " (cutoff:3.500A) Processing helix chain 'F' and resid 212 through 237 removed outlier: 3.832A pdb=" N ASP F 227 " --> pdb=" O CYS F 223 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ASN F 237 " --> pdb=" O LEU F 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 237 through 246 removed outlier: 3.767A pdb=" N VAL F 241 " --> pdb=" O ASN F 237 " (cutoff:3.500A) Processing helix chain 'F' and resid 254 through 273 removed outlier: 3.527A pdb=" N ARG F 268 " --> pdb=" O LEU F 264 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 278 removed outlier: 3.663A pdb=" N LYS F 277 " --> pdb=" O ASP F 274 " (cutoff:3.500A) Processing helix chain 'F' and resid 280 through 301 removed outlier: 3.605A pdb=" N TYR F 284 " --> pdb=" O LYS F 280 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N TRP F 287 " --> pdb=" O THR F 283 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N TRP F 288 " --> pdb=" O TYR F 284 " (cutoff:3.500A) Processing helix chain 'F' and resid 307 through 329 removed outlier: 4.150A pdb=" N VAL F 313 " --> pdb=" O HIS F 309 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLY F 318 " --> pdb=" O ILE F 314 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU F 323 " --> pdb=" O ARG F 319 " (cutoff:3.500A) Processing helix chain 'F' and resid 333 through 342 Processing helix chain 'F' and resid 344 through 355 Processing helix chain 'F' and resid 389 through 403 removed outlier: 3.711A pdb=" N GLN F 399 " --> pdb=" O GLN F 395 " (cutoff:3.500A) Processing helix chain 'F' and resid 406 through 417 removed outlier: 4.076A pdb=" N VAL F 412 " --> pdb=" O ARG F 408 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N VAL F 413 " --> pdb=" O GLU F 409 " (cutoff:3.500A) Processing helix chain 'F' and resid 426 through 435 Processing helix chain 'F' and resid 438 through 454 removed outlier: 3.823A pdb=" N HIS F 454 " --> pdb=" O SER F 450 " (cutoff:3.500A) Processing helix chain 'F' and resid 460 through 464 Processing helix chain 'H' and resid 3 through 42 Processing helix chain 'H' and resid 45 through 67 Processing helix chain 'H' and resid 93 through 96 removed outlier: 4.039A pdb=" N ASP H 96 " --> pdb=" O ARG H 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 93 through 96' Processing helix chain 'H' and resid 106 through 109 Processing helix chain 'H' and resid 110 through 115 Processing helix chain 'H' and resid 156 through 163 Processing helix chain 'H' and resid 175 through 188 Processing helix chain 'H' and resid 204 through 220 removed outlier: 3.661A pdb=" N VAL H 208 " --> pdb=" O GLY H 204 " (cutoff:3.500A) Processing helix chain 'H' and resid 221 through 224 Processing helix chain 'H' and resid 236 through 246 Processing helix chain 'H' and resid 246 through 253 Processing helix chain 'H' and resid 273 through 281 removed outlier: 4.378A pdb=" N VAL H 279 " --> pdb=" O GLU H 275 " (cutoff:3.500A) Processing helix chain 'H' and resid 284 through 296 removed outlier: 3.663A pdb=" N VAL H 288 " --> pdb=" O LYS H 284 " (cutoff:3.500A) Processing helix chain 'H' and resid 316 through 331 Processing helix chain 'H' and resid 333 through 358 removed outlier: 4.601A pdb=" N ALA H 339 " --> pdb=" O ASN H 335 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N GLU H 340 " --> pdb=" O GLU H 336 " (cutoff:3.500A) Processing helix chain 'H' and resid 366 through 384 removed outlier: 3.635A pdb=" N TRP H 370 " --> pdb=" O ASP H 366 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS H 372 " --> pdb=" O HIS H 368 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASP H 383 " --> pdb=" O GLY H 379 " (cutoff:3.500A) Processing helix chain 'H' and resid 384 through 394 Processing helix chain 'H' and resid 399 through 410 removed outlier: 3.574A pdb=" N SER H 410 " --> pdb=" O GLN H 406 " (cutoff:3.500A) Processing helix chain 'H' and resid 412 through 418 Processing helix chain 'H' and resid 420 through 424 removed outlier: 3.845A pdb=" N LEU H 423 " --> pdb=" O PRO H 420 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TRP H 424 " --> pdb=" O GLU H 421 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 420 through 424' Processing helix chain 'H' and resid 434 through 447 removed outlier: 4.464A pdb=" N LEU H 438 " --> pdb=" O SER H 434 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N VAL H 443 " --> pdb=" O LEU H 439 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ASP H 444 " --> pdb=" O ASP H 440 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU H 445 " --> pdb=" O GLU H 441 " (cutoff:3.500A) Processing helix chain 'H' and resid 454 through 474 removed outlier: 3.624A pdb=" N MET H 474 " --> pdb=" O VAL H 470 " (cutoff:3.500A) Processing helix chain 'H' and resid 476 through 480 removed outlier: 3.641A pdb=" N ASP H 479 " --> pdb=" O ASP H 476 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU H 480 " --> pdb=" O ARG H 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 476 through 480' Processing helix chain 'H' and resid 488 through 492 Processing helix chain 'H' and resid 494 through 501 Processing helix chain 'H' and resid 509 through 516 Processing helix chain 'H' and resid 529 through 533 Processing helix chain 'H' and resid 534 through 544 Processing helix chain 'H' and resid 555 through 559 removed outlier: 4.064A pdb=" N ARG H 559 " --> pdb=" O LEU H 556 " (cutoff:3.500A) Processing helix chain 'H' and resid 567 through 572 removed outlier: 3.580A pdb=" N MET H 571 " --> pdb=" O SER H 567 " (cutoff:3.500A) Processing helix chain 'H' and resid 592 through 604 Processing helix chain 'H' and resid 632 through 648 removed outlier: 3.817A pdb=" N ALA H 638 " --> pdb=" O ALA H 634 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG H 647 " --> pdb=" O GLU H 643 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU H 648 " --> pdb=" O GLU H 644 " (cutoff:3.500A) Processing helix chain 'H' and resid 664 through 669 removed outlier: 3.541A pdb=" N THR H 668 " --> pdb=" O PRO H 664 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS H 669 " --> pdb=" O PRO H 665 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 664 through 669' Processing helix chain 'H' and resid 680 through 686 removed outlier: 3.900A pdb=" N ILE H 684 " --> pdb=" O GLU H 680 " (cutoff:3.500A) Processing helix chain 'H' and resid 690 through 701 Processing sheet with id=AA1, first strand: chain 'A' and resid 8 through 13 removed outlier: 5.670A pdb=" N ARG A 18 " --> pdb=" O THR A 198 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N THR A 198 " --> pdb=" O ARG A 18 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ARG A 20 " --> pdb=" O VAL A 196 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N VAL A 196 " --> pdb=" O ARG A 20 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N VAL A 22 " --> pdb=" O ILE A 194 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N ILE A 194 " --> pdb=" O VAL A 22 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N GLU A 24 " --> pdb=" O LEU A 192 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU A 192 " --> pdb=" O GLU A 24 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 93 through 100 removed outlier: 7.325A pdb=" N GLU A 135 " --> pdb=" O ILE A 56 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ILE A 56 " --> pdb=" O GLU A 135 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N GLU A 137 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ILE A 54 " --> pdb=" O GLU A 137 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N VAL A 139 " --> pdb=" O THR A 52 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 85 through 87 Processing sheet with id=AA4, first strand: chain 'A' and resid 103 through 106 Processing sheet with id=AA5, first strand: chain 'A' and resid 145 through 147 Processing sheet with id=AA6, first strand: chain 'B' and resid 8 through 13 removed outlier: 6.402A pdb=" N ASP B 190 " --> pdb=" O PRO B 25 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N THR B 187 " --> pdb=" O VAL B 183 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N VAL B 183 " --> pdb=" O THR B 187 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N PHE B 189 " --> pdb=" O THR B 181 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 93 through 100 removed outlier: 3.750A pdb=" N SER B 53 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N GLU B 141 " --> pdb=" O VAL B 51 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N VAL B 51 " --> pdb=" O GLU B 141 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N GLY B 143 " --> pdb=" O ALA B 49 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N ALA B 49 " --> pdb=" O GLY B 143 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 85 through 87 Processing sheet with id=AA9, first strand: chain 'B' and resid 103 through 106 Processing sheet with id=AB1, first strand: chain 'B' and resid 146 through 147 Processing sheet with id=AB2, first strand: chain 'C' and resid 30 through 31 removed outlier: 6.623A pdb=" N VAL C 30 " --> pdb=" O ALA C 964 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 87 through 88 removed outlier: 5.341A pdb=" N LEU C 96 " --> pdb=" O ILE C 131 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ILE C 131 " --> pdb=" O LEU C 96 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N PHE C 98 " --> pdb=" O GLU C 129 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N GLU C 129 " --> pdb=" O PHE C 98 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ASP C 100 " --> pdb=" O THR C 127 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N THR C 127 " --> pdb=" O ASP C 100 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA C 122 " --> pdb=" O ASP C 147 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ASP C 147 " --> pdb=" O ALA C 122 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N LEU C 124 " --> pdb=" O MET C 145 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 157 through 159 Processing sheet with id=AB5, first strand: chain 'C' and resid 367 through 370 removed outlier: 6.548A pdb=" N SER C 168 " --> pdb=" O SER C 447 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 176 through 182 removed outlier: 4.289A pdb=" N HIS C 191 " --> pdb=" O VAL C 207 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU C 203 " --> pdb=" O VAL C 195 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 345 through 346 Processing sheet with id=AB8, first strand: chain 'C' and resid 496 through 497 removed outlier: 5.397A pdb=" N GLN C 518 " --> pdb=" O LYS C 509 " (cutoff:3.500A) removed outlier: 7.538A pdb=" N GLU C 511 " --> pdb=" O THR C 516 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N THR C 516 " --> pdb=" O GLU C 511 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 496 through 497 removed outlier: 3.578A pdb=" N ASP C 571 " --> pdb=" O ALA C 533 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 633 through 634 removed outlier: 6.654A pdb=" N VAL C 633 " --> pdb=" O ILE C 693 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 658 through 662 removed outlier: 6.340A pdb=" N MET C 652 " --> pdb=" O ILE C 641 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N ILE C 641 " --> pdb=" O MET C 652 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 699 through 700 Processing sheet with id=AC4, first strand: chain 'C' and resid 998 through 999 removed outlier: 6.623A pdb=" N ILE C 726 " --> pdb=" O LYS C 888 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N LEU C 890 " --> pdb=" O ILE C 726 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N LEU C 728 " --> pdb=" O LEU C 890 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ILE C 727 " --> pdb=" O ILE C 907 " (cutoff:3.500A) removed outlier: 9.241A pdb=" N ILE C 906 " --> pdb=" O ASN C 709 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N LEU C 711 " --> pdb=" O ILE C 906 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N LEU C 908 " --> pdb=" O LEU C 711 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N ALA C 713 " --> pdb=" O LEU C 908 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N THR C1015 " --> pdb=" O ILE C 714 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 756 through 757 removed outlier: 3.741A pdb=" N GLU C 858 " --> pdb=" O ALA C 750 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N ASP C 752 " --> pdb=" O VAL C 856 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N VAL C 856 " --> pdb=" O ASP C 752 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N ASN C 857 " --> pdb=" O SER C 845 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N SER C 845 " --> pdb=" O ASN C 857 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N LEU C 859 " --> pdb=" O VAL C 843 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N VAL C 843 " --> pdb=" O LEU C 859 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ARG C 861 " --> pdb=" O ILE C 841 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ILE C 841 " --> pdb=" O ARG C 861 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N TYR C 863 " --> pdb=" O ILE C 839 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N LYS C 867 " --> pdb=" O SER C 835 " (cutoff:3.500A) removed outlier: 10.175A pdb=" N SER C 835 " --> pdb=" O LYS C 867 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 759 through 760 Processing sheet with id=AC7, first strand: chain 'C' and resid 792 through 794 removed outlier: 6.654A pdb=" N LEU C 828 " --> pdb=" O LEU C 793 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 935 through 936 Processing sheet with id=AC9, first strand: chain 'C' and resid 1033 through 1035 removed outlier: 7.607A pdb=" N ILE D 522 " --> pdb=" O ARG D 427 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N VAL D 429 " --> pdb=" O ILE D 522 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N LEU D 524 " --> pdb=" O VAL D 429 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N VAL D 431 " --> pdb=" O LEU D 524 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 1057 through 1059 removed outlier: 3.663A pdb=" N GLN C1057 " --> pdb=" O VAL D 422 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 1127 through 1129 Processing sheet with id=AD3, first strand: chain 'D' and resid 93 through 102 removed outlier: 4.094A pdb=" N LEU D 97 " --> pdb=" O ASP D 315 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N ASP D 315 " --> pdb=" O LEU D 97 " (cutoff:3.500A) removed outlier: 10.844A pdb=" N ALA D 99 " --> pdb=" O VAL D 313 " (cutoff:3.500A) removed outlier: 9.925A pdb=" N VAL D 313 " --> pdb=" O ALA D 99 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 234 through 235 removed outlier: 6.861A pdb=" N THR D 253 " --> pdb=" O THR D 137 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 329 through 330 Processing sheet with id=AD6, first strand: chain 'D' and resid 611 through 612 Processing sheet with id=AD7, first strand: chain 'D' and resid 885 through 887 Processing sheet with id=AD8, first strand: chain 'D' and resid 896 through 899 removed outlier: 4.713A pdb=" N THR D 923 " --> pdb=" O ARG D 962 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'D' and resid 901 through 902 Processing sheet with id=AE1, first strand: chain 'D' and resid 928 through 929 removed outlier: 7.114A pdb=" N ALA D 928 " --> pdb=" O ILE D 936 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 1044 through 1045 Processing sheet with id=AE3, first strand: chain 'D' and resid 1076 through 1082 removed outlier: 5.631A pdb=" N VAL D1077 " --> pdb=" O ILE D1067 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N ILE D1067 " --> pdb=" O VAL D1077 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N ASP D1079 " --> pdb=" O ILE D1065 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N ILE D1065 " --> pdb=" O ASP D1079 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU D1081 " --> pdb=" O PHE D1063 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 1181 through 1183 removed outlier: 5.715A pdb=" N VAL D1166 " --> pdb=" O VAL D1207 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VAL D1207 " --> pdb=" O VAL D1166 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N ILE D1168 " --> pdb=" O ARG D1205 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ARG D1205 " --> pdb=" O ILE D1168 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 1272 through 1275 Processing sheet with id=AE6, first strand: chain 'J' and resid 39 through 42 Processing sheet with id=AE7, first strand: chain 'H' and resid 90 through 91 removed outlier: 6.341A pdb=" N ILE H 90 " --> pdb=" O LEU H 100 " (cutoff:3.500A) removed outlier: 9.657A pdb=" N ARG H 82 " --> pdb=" O LEU H 100 " (cutoff:3.500A) removed outlier: 8.314A pdb=" N LEU H 102 " --> pdb=" O ARG H 82 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N TYR H 84 " --> pdb=" O LEU H 102 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLY H 73 " --> pdb=" O ILE H 85 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N PHE H 72 " --> pdb=" O PHE H 129 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG H 125 " --> pdb=" O ASP H 76 " (cutoff:3.500A) removed outlier: 8.126A pdb=" N ARG H 124 " --> pdb=" O ILE H 143 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N ILE H 143 " --> pdb=" O ARG H 124 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N ARG H 126 " --> pdb=" O ASP H 141 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ASP H 141 " --> pdb=" O ARG H 126 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N GLN H 128 " --> pdb=" O PHE H 139 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N PHE H 139 " --> pdb=" O GLN H 128 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N HIS H 130 " --> pdb=" O VAL H 137 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'H' and resid 254 through 257 Processing sheet with id=AE9, first strand: chain 'H' and resid 304 through 305 Processing sheet with id=AF1, first strand: chain 'H' and resid 624 through 627 removed outlier: 6.772A pdb=" N TRP H 624 " --> pdb=" O VAL H 708 " (cutoff:3.500A) removed outlier: 8.244A pdb=" N TYR H 710 " --> pdb=" O TRP H 624 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N ARG H 626 " --> pdb=" O TYR H 710 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ASP H 674 " --> pdb=" O ARG H 705 " (cutoff:3.500A) removed outlier: 8.045A pdb=" N GLY H 707 " --> pdb=" O ASP H 674 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL H 676 " --> pdb=" O GLY H 707 " (cutoff:3.500A) removed outlier: 7.971A pdb=" N LEU H 709 " --> pdb=" O VAL H 676 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL H 678 " --> pdb=" O LEU H 709 " (cutoff:3.500A) 1430 hydrogen bonds defined for protein. 4038 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 51 hydrogen bonds 102 hydrogen bond angles 0 basepair planarities 22 basepair parallelities 39 stacking parallelities Total time for adding SS restraints: 14.96 Time building geometry restraints manager: 8.93 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 10904 1.34 - 1.46: 4076 1.46 - 1.58: 17845 1.58 - 1.70: 105 1.70 - 1.81: 192 Bond restraints: 33122 Sorted by residual: bond pdb=" CB PRO D1178 " pdb=" CG PRO D1178 " ideal model delta sigma weight residual 1.492 1.633 -0.141 5.00e-02 4.00e+02 7.91e+00 bond pdb=" N MET B 1 " pdb=" CA MET B 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.04e+00 bond pdb=" N MET A 1 " pdb=" CA MET A 1 " ideal model delta sigma weight residual 1.458 1.490 -0.032 1.90e-02 2.77e+03 2.92e+00 bond pdb=" CB CYS D 78 " pdb=" SG CYS D 78 " ideal model delta sigma weight residual 1.808 1.762 0.046 3.30e-02 9.18e+02 1.98e+00 bond pdb=" N PRO D 321 " pdb=" CA PRO D 321 " ideal model delta sigma weight residual 1.457 1.475 -0.018 1.31e-02 5.83e+03 1.90e+00 ... (remaining 33117 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.42: 44183 1.42 - 2.85: 684 2.85 - 4.27: 213 4.27 - 5.70: 12 5.70 - 7.12: 3 Bond angle restraints: 45095 Sorted by residual: angle pdb=" CA PRO D1178 " pdb=" N PRO D1178 " pdb=" CD PRO D1178 " ideal model delta sigma weight residual 112.00 105.19 6.81 1.40e+00 5.10e-01 2.36e+01 angle pdb=" N GLY C 365 " pdb=" CA GLY C 365 " pdb=" C GLY C 365 " ideal model delta sigma weight residual 115.32 109.19 6.13 1.31e+00 5.83e-01 2.19e+01 angle pdb=" N ILE B 159 " pdb=" CA ILE B 159 " pdb=" C ILE B 159 " ideal model delta sigma weight residual 113.53 109.37 4.16 9.80e-01 1.04e+00 1.80e+01 angle pdb=" N PRO D1178 " pdb=" CD PRO D1178 " pdb=" CG PRO D1178 " ideal model delta sigma weight residual 103.20 98.42 4.78 1.50e+00 4.44e-01 1.02e+01 angle pdb=" N VAL D 236 " pdb=" CA VAL D 236 " pdb=" C VAL D 236 " ideal model delta sigma weight residual 113.39 109.35 4.04 1.47e+00 4.63e-01 7.56e+00 ... (remaining 45090 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 31.67: 19426 31.67 - 63.34: 668 63.34 - 95.01: 68 95.01 - 126.69: 0 126.69 - 158.36: 1 Dihedral angle restraints: 20163 sinusoidal: 8615 harmonic: 11548 Sorted by residual: dihedral pdb=" CA ARG D 412 " pdb=" C ARG D 412 " pdb=" N PHE D 413 " pdb=" CA PHE D 413 " ideal model delta harmonic sigma weight residual -180.00 -158.82 -21.18 0 5.00e+00 4.00e-02 1.79e+01 dihedral pdb=" C4' DA P 7 " pdb=" C3' DA P 7 " pdb=" O3' DA P 7 " pdb=" P DA P 8 " ideal model delta sinusoidal sigma weight residual 220.00 61.64 158.36 1 3.50e+01 8.16e-04 1.51e+01 dihedral pdb=" CA PHE C 291 " pdb=" C PHE C 291 " pdb=" N PHE C 292 " pdb=" CA PHE C 292 " ideal model delta harmonic sigma weight residual 180.00 -161.43 -18.57 0 5.00e+00 4.00e-02 1.38e+01 ... (remaining 20160 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 3425 0.031 - 0.061: 1057 0.061 - 0.092: 342 0.092 - 0.123: 249 0.123 - 0.153: 39 Chirality restraints: 5112 Sorted by residual: chirality pdb=" CA PRO C 499 " pdb=" N PRO C 499 " pdb=" C PRO C 499 " pdb=" CB PRO C 499 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.88e-01 chirality pdb=" CA ILE D 320 " pdb=" N ILE D 320 " pdb=" C ILE D 320 " pdb=" CB ILE D 320 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.02e-01 chirality pdb=" CA ILE H 304 " pdb=" N ILE H 304 " pdb=" C ILE H 304 " pdb=" CB ILE H 304 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.86e-01 ... (remaining 5109 not shown) Planarity restraints: 5772 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU D1177 " 0.047 5.00e-02 4.00e+02 6.85e-02 7.51e+00 pdb=" N PRO D1178 " -0.118 5.00e-02 4.00e+02 pdb=" CA PRO D1178 " 0.033 5.00e-02 4.00e+02 pdb=" CD PRO D1178 " 0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL J 42 " -0.030 5.00e-02 4.00e+02 4.60e-02 3.38e+00 pdb=" N PRO J 43 " 0.079 5.00e-02 4.00e+02 pdb=" CA PRO J 43 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO J 43 " -0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CD ARG C 782 " -0.145 9.50e-02 1.11e+02 6.50e-02 2.86e+00 pdb=" NE ARG C 782 " 0.012 2.00e-02 2.50e+03 pdb=" CZ ARG C 782 " -0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG C 782 " 0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG C 782 " -0.002 2.00e-02 2.50e+03 ... (remaining 5769 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.62: 249 2.62 - 3.19: 29226 3.19 - 3.76: 47802 3.76 - 4.33: 67345 4.33 - 4.90: 112692 Nonbonded interactions: 257314 Sorted by model distance: nonbonded pdb=" OH TYR C1040 " pdb=" OD2 ASP D 423 " model vdw 2.056 3.040 nonbonded pdb=" OG1 THR F 426 " pdb=" OP2 DG P 16 " model vdw 2.076 3.040 nonbonded pdb=" OG SER D1220 " pdb=" OE1 GLU D1251 " model vdw 2.085 3.040 nonbonded pdb=" OD1 ASP D 537 " pdb="MG MG D2003 " model vdw 2.133 2.170 nonbonded pdb=" OH TYR D 599 " pdb=" OE1 GLU D 608 " model vdw 2.149 3.040 ... (remaining 257309 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'B' and resid 1 through 226) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.500 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 1.130 Check model and map are aligned: 0.200 Set scattering table: 0.270 Process input model: 82.680 Find NCS groups from input model: 0.650 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.840 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 92.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 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 0.384 33130 Z= 0.135 Angle : 0.505 10.864 45107 Z= 0.281 Chirality : 0.040 0.153 5112 Planarity : 0.004 0.069 5772 Dihedral : 15.171 158.357 12723 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 3.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 0.00 % Allowed : 0.06 % Favored : 99.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.07 (0.14), residues: 4003 helix: 1.56 (0.14), residues: 1588 sheet: 0.29 (0.23), residues: 462 loop : 0.22 (0.14), residues: 1953 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP F 221 HIS 0.008 0.001 HIS C 832 PHE 0.022 0.001 PHE C 500 TYR 0.009 0.001 TYR H 582 ARG 0.009 0.000 ARG C 782 Details of bonding type rmsd hydrogen bonds : bond 0.14969 ( 1479) hydrogen bonds : angle 5.74976 ( 4140) metal coordination : bond 0.15270 ( 8) metal coordination : angle 4.76932 ( 12) covalent geometry : bond 0.00231 (33122) covalent geometry : angle 0.49873 (45095) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 353 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 353 time to evaluate : 3.927 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 353 average time/residue: 0.5282 time to fit residues: 283.4461 Evaluate side-chains 191 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 191 time to evaluate : 3.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 340 optimal weight: 9.9990 chunk 305 optimal weight: 0.4980 chunk 169 optimal weight: 3.9990 chunk 104 optimal weight: 10.0000 chunk 206 optimal weight: 7.9990 chunk 163 optimal weight: 10.0000 chunk 315 optimal weight: 10.0000 chunk 122 optimal weight: 10.0000 chunk 192 optimal weight: 7.9990 chunk 235 optimal weight: 5.9990 chunk 365 optimal weight: 6.9990 overall best weight: 5.0988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 119 HIS ** C 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 223 GLN C 470 HIS ** C 709 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 146 ASN D 349 ASN D 686 GLN D1092 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.064140 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2760 r_free = 0.2760 target = 0.045993 restraints weight = 109672.001| |-----------------------------------------------------------------------------| r_work (start): 0.2760 rms_B_bonded: 3.11 r_work: 0.2629 rms_B_bonded: 3.64 restraints_weight: 0.5000 r_work (final): 0.2629 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8807 moved from start: 0.1944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.066 33130 Z= 0.296 Angle : 0.669 15.888 45107 Z= 0.348 Chirality : 0.046 0.193 5112 Planarity : 0.005 0.098 5772 Dihedral : 11.609 158.847 5018 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 4.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 0.80 % Allowed : 6.66 % Favored : 92.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.13), residues: 4003 helix: 1.28 (0.13), residues: 1604 sheet: 0.27 (0.25), residues: 447 loop : 0.01 (0.14), residues: 1952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP H 424 HIS 0.016 0.002 HIS D1092 PHE 0.030 0.002 PHE C 364 TYR 0.028 0.002 TYR J 32 ARG 0.014 0.001 ARG D 209 Details of bonding type rmsd hydrogen bonds : bond 0.05104 ( 1479) hydrogen bonds : angle 4.78290 ( 4140) metal coordination : bond 0.01409 ( 8) metal coordination : angle 6.85354 ( 12) covalent geometry : bond 0.00694 (33122) covalent geometry : angle 0.66016 (45095) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 197 time to evaluate : 4.021 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: D 8 ASP cc_start: 0.8232 (t0) cc_final: 0.7775 (t0) REVERT: D 205 MET cc_start: 0.7277 (tmm) cc_final: 0.6730 (ptp) REVERT: D 269 ASP cc_start: 0.8573 (t0) cc_final: 0.8280 (t0) REVERT: D 1092 HIS cc_start: 0.7970 (t-90) cc_final: 0.7757 (t-90) REVERT: J 33 ARG cc_start: 0.9259 (ptm160) cc_final: 0.9021 (ttm-80) REVERT: J 46 ASP cc_start: 0.8083 (m-30) cc_final: 0.7401 (m-30) REVERT: F 183 GLU cc_start: 0.8885 (mp0) cc_final: 0.8620 (mp0) REVERT: F 310 MET cc_start: 0.9477 (tpp) cc_final: 0.9254 (tpp) REVERT: H 371 GLU cc_start: 0.8653 (mp0) cc_final: 0.8433 (mp0) REVERT: H 571 MET cc_start: 0.9373 (mmm) cc_final: 0.8820 (mmm) REVERT: H 680 GLU cc_start: 0.7955 (tp30) cc_final: 0.7738 (tp30) outliers start: 27 outliers final: 19 residues processed: 219 average time/residue: 0.4618 time to fit residues: 164.5530 Evaluate side-chains 197 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 178 time to evaluate : 3.568 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 133 LYS Chi-restraints excluded: chain C residue 285 THR Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 657 THR Chi-restraints excluded: chain C residue 764 ILE Chi-restraints excluded: chain C residue 802 GLU Chi-restraints excluded: chain C residue 1043 ILE Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain J residue 50 ILE Chi-restraints excluded: chain E residue 30 LEU Chi-restraints excluded: chain E residue 42 SER Chi-restraints excluded: chain E residue 45 SER Chi-restraints excluded: chain F residue 221 TRP Chi-restraints excluded: chain F residue 349 LEU Chi-restraints excluded: chain H residue 633 ILE Chi-restraints excluded: chain H residue 679 VAL Chi-restraints excluded: chain H residue 695 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 334 optimal weight: 2.9990 chunk 363 optimal weight: 7.9990 chunk 258 optimal weight: 5.9990 chunk 248 optimal weight: 10.0000 chunk 3 optimal weight: 0.9990 chunk 9 optimal weight: 4.9990 chunk 24 optimal weight: 6.9990 chunk 290 optimal weight: 1.9990 chunk 73 optimal weight: 0.9980 chunk 222 optimal weight: 2.9990 chunk 214 optimal weight: 0.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 141 GLN C 377 GLN C 709 ASN H 411 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.065984 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2826 r_free = 0.2826 target = 0.047745 restraints weight = 109977.887| |-----------------------------------------------------------------------------| r_work (start): 0.2828 rms_B_bonded: 3.17 r_work: 0.2697 rms_B_bonded: 3.68 restraints_weight: 0.5000 r_work (final): 0.2697 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8787 moved from start: 0.2057 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 33130 Z= 0.123 Angle : 0.522 12.856 45107 Z= 0.273 Chirality : 0.041 0.162 5112 Planarity : 0.004 0.049 5772 Dihedral : 11.535 161.232 5018 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 4.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 1.25 % Allowed : 8.00 % Favored : 90.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % 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: 1.05 (0.13), residues: 4003 helix: 1.57 (0.13), residues: 1615 sheet: 0.42 (0.25), residues: 447 loop : 0.12 (0.14), residues: 1941 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP H 424 HIS 0.005 0.001 HIS F 309 PHE 0.011 0.001 PHE C 897 TYR 0.014 0.001 TYR C 335 ARG 0.014 0.000 ARG D 209 Details of bonding type rmsd hydrogen bonds : bond 0.04033 ( 1479) hydrogen bonds : angle 4.40465 ( 4140) metal coordination : bond 0.01079 ( 8) metal coordination : angle 5.12749 ( 12) covalent geometry : bond 0.00278 (33122) covalent geometry : angle 0.51494 (45095) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 196 time to evaluate : 3.352 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 5 GLN cc_start: 0.8749 (tm-30) cc_final: 0.8462 (tm-30) REVERT: D 8 ASP cc_start: 0.8301 (t0) cc_final: 0.7829 (t0) REVERT: D 205 MET cc_start: 0.7236 (tmm) cc_final: 0.6751 (ptp) REVERT: D 269 ASP cc_start: 0.8487 (t0) cc_final: 0.8090 (t0) REVERT: D 1092 HIS cc_start: 0.7993 (t-90) cc_final: 0.7722 (t-90) REVERT: J 46 ASP cc_start: 0.8071 (m-30) cc_final: 0.7779 (m-30) REVERT: J 64 LEU cc_start: 0.9181 (tt) cc_final: 0.8978 (tt) REVERT: J 102 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8677 (mm) REVERT: F 183 GLU cc_start: 0.8950 (mp0) cc_final: 0.8629 (mp0) REVERT: F 196 TYR cc_start: 0.9373 (t80) cc_final: 0.9078 (t80) REVERT: F 310 MET cc_start: 0.9460 (tpp) cc_final: 0.9178 (tpp) REVERT: F 415 LEU cc_start: 0.7982 (tp) cc_final: 0.7574 (tt) REVERT: F 426 THR cc_start: 0.7361 (OUTLIER) cc_final: 0.6986 (t) REVERT: H 123 MET cc_start: 0.8938 (mmm) cc_final: 0.8584 (mmm) REVERT: H 571 MET cc_start: 0.9273 (mmm) cc_final: 0.8686 (mmm) REVERT: H 680 GLU cc_start: 0.8079 (tp30) cc_final: 0.7776 (tp30) outliers start: 42 outliers final: 19 residues processed: 227 average time/residue: 0.4184 time to fit residues: 155.2727 Evaluate side-chains 199 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 178 time to evaluate : 3.860 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 617 VAL Chi-restraints excluded: chain C residue 657 THR Chi-restraints excluded: chain C residue 764 ILE Chi-restraints excluded: chain C residue 802 GLU Chi-restraints excluded: chain C residue 1022 LEU Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 1025 ILE Chi-restraints excluded: chain J residue 50 ILE Chi-restraints excluded: chain J residue 102 LEU Chi-restraints excluded: chain E residue 42 SER Chi-restraints excluded: chain F residue 221 TRP Chi-restraints excluded: chain F residue 349 LEU Chi-restraints excluded: chain F residue 426 THR Chi-restraints excluded: chain H residue 249 LEU Chi-restraints excluded: chain H residue 602 VAL Chi-restraints excluded: chain H residue 633 ILE Chi-restraints excluded: chain H residue 679 VAL Chi-restraints excluded: chain H residue 695 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 79 optimal weight: 2.9990 chunk 202 optimal weight: 9.9990 chunk 348 optimal weight: 7.9990 chunk 124 optimal weight: 5.9990 chunk 71 optimal weight: 7.9990 chunk 3 optimal weight: 7.9990 chunk 226 optimal weight: 5.9990 chunk 196 optimal weight: 10.0000 chunk 281 optimal weight: 2.9990 chunk 110 optimal weight: 6.9990 chunk 205 optimal weight: 6.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 ASN C 314 ASN C 601 ASN C 926 HIS D 765 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3206 r_free = 0.3206 target = 0.062719 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2717 r_free = 0.2717 target = 0.044648 restraints weight = 111323.339| |-----------------------------------------------------------------------------| r_work (start): 0.2711 rms_B_bonded: 3.21 r_work: 0.2575 rms_B_bonded: 3.71 restraints_weight: 0.5000 r_work (final): 0.2575 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8842 moved from start: 0.2544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.060 33130 Z= 0.282 Angle : 0.621 13.913 45107 Z= 0.324 Chirality : 0.045 0.176 5112 Planarity : 0.005 0.053 5772 Dihedral : 11.673 160.368 5018 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 5.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 1.55 % Allowed : 9.52 % Favored : 88.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.13), residues: 4003 helix: 1.40 (0.13), residues: 1599 sheet: 0.10 (0.24), residues: 462 loop : -0.07 (0.14), residues: 1942 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP D 722 HIS 0.009 0.001 HIS C 470 PHE 0.019 0.002 PHE C 364 TYR 0.016 0.002 TYR H 696 ARG 0.016 0.001 ARG F 330 Details of bonding type rmsd hydrogen bonds : bond 0.04880 ( 1479) hydrogen bonds : angle 4.58315 ( 4140) metal coordination : bond 0.01491 ( 8) metal coordination : angle 6.11515 ( 12) covalent geometry : bond 0.00664 (33122) covalent geometry : angle 0.61341 (45095) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 183 time to evaluate : 3.826 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 75 ASP cc_start: 0.9247 (m-30) cc_final: 0.8978 (t0) REVERT: C 94 MET cc_start: 0.8837 (ttm) cc_final: 0.8530 (ttm) REVERT: C 602 MET cc_start: 0.9336 (mtm) cc_final: 0.8944 (mtm) REVERT: D 8 ASP cc_start: 0.8335 (t0) cc_final: 0.7832 (t0) REVERT: D 269 ASP cc_start: 0.8589 (t0) cc_final: 0.8198 (t0) REVERT: J 31 ARG cc_start: 0.8507 (mmt180) cc_final: 0.7941 (mmm-85) REVERT: J 102 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8791 (mm) REVERT: E 81 GLU cc_start: 0.9212 (tp30) cc_final: 0.8706 (tm-30) REVERT: F 223 CYS cc_start: 0.9395 (t) cc_final: 0.9094 (m) REVERT: F 310 MET cc_start: 0.9506 (tpp) cc_final: 0.9281 (tpp) REVERT: H 123 MET cc_start: 0.9062 (mmm) cc_final: 0.8687 (mmm) REVERT: H 302 GLU cc_start: 0.8680 (mt-10) cc_final: 0.8428 (pm20) REVERT: H 356 ARG cc_start: 0.9151 (OUTLIER) cc_final: 0.8811 (ttp-170) REVERT: H 571 MET cc_start: 0.9390 (mmm) cc_final: 0.8673 (mmm) REVERT: H 596 MET cc_start: 0.6932 (tpt) cc_final: 0.6626 (tpp) REVERT: H 680 GLU cc_start: 0.8162 (tp30) cc_final: 0.7815 (tp30) outliers start: 52 outliers final: 31 residues processed: 225 average time/residue: 0.4206 time to fit residues: 158.0780 Evaluate side-chains 204 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 171 time to evaluate : 3.460 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain B residue 150 VAL Chi-restraints excluded: chain C residue 285 THR Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 525 ASP Chi-restraints excluded: chain C residue 617 VAL Chi-restraints excluded: chain C residue 657 THR Chi-restraints excluded: chain C residue 710 LEU Chi-restraints excluded: chain C residue 764 ILE Chi-restraints excluded: chain C residue 802 GLU Chi-restraints excluded: chain C residue 806 THR Chi-restraints excluded: chain C residue 843 VAL Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain C residue 1129 LEU Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain D residue 261 ILE Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 899 THR Chi-restraints excluded: chain D residue 1025 ILE Chi-restraints excluded: chain J residue 50 ILE Chi-restraints excluded: chain J residue 102 LEU Chi-restraints excluded: chain E residue 45 SER Chi-restraints excluded: chain F residue 221 TRP Chi-restraints excluded: chain F residue 349 LEU Chi-restraints excluded: chain H residue 224 MET Chi-restraints excluded: chain H residue 249 LEU Chi-restraints excluded: chain H residue 356 ARG Chi-restraints excluded: chain H residue 602 VAL Chi-restraints excluded: chain H residue 633 ILE Chi-restraints excluded: chain H residue 679 VAL Chi-restraints excluded: chain H residue 695 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 96 optimal weight: 1.9990 chunk 218 optimal weight: 7.9990 chunk 69 optimal weight: 10.0000 chunk 118 optimal weight: 2.9990 chunk 267 optimal weight: 6.9990 chunk 358 optimal weight: 3.9990 chunk 90 optimal weight: 2.9990 chunk 249 optimal weight: 0.6980 chunk 103 optimal weight: 0.8980 chunk 350 optimal weight: 4.9990 chunk 252 optimal weight: 6.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 232 HIS F 443 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.064162 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.2760 r_free = 0.2760 target = 0.046069 restraints weight = 109722.765| |-----------------------------------------------------------------------------| r_work (start): 0.2756 rms_B_bonded: 3.21 r_work: 0.2620 rms_B_bonded: 3.74 restraints_weight: 0.5000 r_work (final): 0.2620 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8798 moved from start: 0.2629 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 33130 Z= 0.133 Angle : 0.527 14.792 45107 Z= 0.274 Chirality : 0.041 0.166 5112 Planarity : 0.004 0.058 5772 Dihedral : 11.634 162.121 5018 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 4.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 1.76 % Allowed : 10.53 % Favored : 87.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.13), residues: 4003 helix: 1.57 (0.13), residues: 1631 sheet: 0.27 (0.25), residues: 435 loop : 0.02 (0.14), residues: 1937 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 722 HIS 0.004 0.001 HIS F 454 PHE 0.012 0.001 PHE A 189 TYR 0.010 0.001 TYR D 586 ARG 0.009 0.000 ARG C 296 Details of bonding type rmsd hydrogen bonds : bond 0.03828 ( 1479) hydrogen bonds : angle 4.29800 ( 4140) metal coordination : bond 0.00947 ( 8) metal coordination : angle 4.73397 ( 12) covalent geometry : bond 0.00308 (33122) covalent geometry : angle 0.52153 (45095) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 182 time to evaluate : 3.376 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 75 ASP cc_start: 0.9203 (m-30) cc_final: 0.8949 (t0) REVERT: C 296 ARG cc_start: 0.8333 (ttm110) cc_final: 0.7981 (mtt180) REVERT: C 341 GLU cc_start: 0.8644 (OUTLIER) cc_final: 0.8318 (mp0) REVERT: D 8 ASP cc_start: 0.8414 (t0) cc_final: 0.7911 (t0) REVERT: D 205 MET cc_start: 0.7636 (tmm) cc_final: 0.7159 (ptp) REVERT: D 269 ASP cc_start: 0.8588 (t0) cc_final: 0.8200 (t0) REVERT: J 102 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8833 (mm) REVERT: F 219 MET cc_start: 0.9527 (mmp) cc_final: 0.9217 (mmm) REVERT: F 223 CYS cc_start: 0.9364 (t) cc_final: 0.9078 (m) REVERT: F 310 MET cc_start: 0.9488 (tpp) cc_final: 0.9285 (tpp) REVERT: H 123 MET cc_start: 0.8950 (mmm) cc_final: 0.8645 (mmm) REVERT: H 242 ILE cc_start: 0.8453 (mm) cc_final: 0.8214 (tt) REVERT: H 302 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8342 (pm20) REVERT: H 356 ARG cc_start: 0.9077 (OUTLIER) cc_final: 0.8759 (ttp-170) REVERT: H 596 MET cc_start: 0.6946 (tpt) cc_final: 0.6667 (tpp) REVERT: H 680 GLU cc_start: 0.8286 (tp30) cc_final: 0.7843 (tp30) outliers start: 59 outliers final: 40 residues processed: 227 average time/residue: 0.4262 time to fit residues: 161.5456 Evaluate side-chains 215 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 172 time to evaluate : 3.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain B residue 150 VAL Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 341 GLU Chi-restraints excluded: chain C residue 617 VAL Chi-restraints excluded: chain C residue 657 THR Chi-restraints excluded: chain C residue 710 LEU Chi-restraints excluded: chain C residue 764 ILE Chi-restraints excluded: chain C residue 802 GLU Chi-restraints excluded: chain C residue 803 THR Chi-restraints excluded: chain C residue 806 THR Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain D residue 38 THR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 412 ARG Chi-restraints excluded: chain D residue 576 MET Chi-restraints excluded: chain D residue 737 VAL Chi-restraints excluded: chain D residue 941 HIS Chi-restraints excluded: chain D residue 1025 ILE Chi-restraints excluded: chain J residue 33 ARG Chi-restraints excluded: chain J residue 46 ASP Chi-restraints excluded: chain J residue 50 ILE Chi-restraints excluded: chain J residue 102 LEU Chi-restraints excluded: chain E residue 42 SER Chi-restraints excluded: chain F residue 221 TRP Chi-restraints excluded: chain F residue 349 LEU Chi-restraints excluded: chain H residue 224 MET Chi-restraints excluded: chain H residue 249 LEU Chi-restraints excluded: chain H residue 356 ARG Chi-restraints excluded: chain H residue 361 TRP Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 422 CYS Chi-restraints excluded: chain H residue 602 VAL Chi-restraints excluded: chain H residue 633 ILE Chi-restraints excluded: chain H residue 679 VAL Chi-restraints excluded: chain H residue 695 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 103 optimal weight: 2.9990 chunk 377 optimal weight: 9.9990 chunk 147 optimal weight: 6.9990 chunk 346 optimal weight: 10.0000 chunk 231 optimal weight: 2.9990 chunk 312 optimal weight: 9.9990 chunk 80 optimal weight: 5.9990 chunk 314 optimal weight: 10.0000 chunk 11 optimal weight: 0.0980 chunk 125 optimal weight: 6.9990 chunk 106 optimal weight: 10.0000 overall best weight: 3.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 857 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3208 r_free = 0.3208 target = 0.062736 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.2724 r_free = 0.2724 target = 0.044808 restraints weight = 110749.179| |-----------------------------------------------------------------------------| r_work (start): 0.2716 rms_B_bonded: 3.18 r_work: 0.2580 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.2580 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8834 moved from start: 0.2831 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 33130 Z= 0.224 Angle : 0.576 15.526 45107 Z= 0.297 Chirality : 0.043 0.173 5112 Planarity : 0.004 0.057 5772 Dihedral : 11.698 162.553 5018 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 5.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 1.70 % Allowed : 11.63 % Favored : 86.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.88 (0.13), residues: 4003 helix: 1.53 (0.13), residues: 1629 sheet: 0.09 (0.25), residues: 450 loop : -0.03 (0.14), residues: 1924 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 722 HIS 0.007 0.001 HIS C 470 PHE 0.013 0.001 PHE D 920 TYR 0.022 0.001 TYR D 248 ARG 0.010 0.000 ARG H 364 Details of bonding type rmsd hydrogen bonds : bond 0.04334 ( 1479) hydrogen bonds : angle 4.40661 ( 4140) metal coordination : bond 0.01318 ( 8) metal coordination : angle 5.70157 ( 12) covalent geometry : bond 0.00528 (33122) covalent geometry : angle 0.56875 (45095) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 177 time to evaluate : 3.842 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 75 ASP cc_start: 0.9240 (m-30) cc_final: 0.8927 (t0) REVERT: C 602 MET cc_start: 0.9326 (mtm) cc_final: 0.9063 (mtm) REVERT: D 8 ASP cc_start: 0.8448 (t0) cc_final: 0.7939 (t0) REVERT: D 269 ASP cc_start: 0.8577 (t0) cc_final: 0.8258 (t70) REVERT: J 31 ARG cc_start: 0.8410 (mmt180) cc_final: 0.8038 (mmm160) REVERT: J 102 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.8873 (mm) REVERT: E 81 GLU cc_start: 0.9220 (tp30) cc_final: 0.8768 (tm-30) REVERT: F 219 MET cc_start: 0.9534 (mmp) cc_final: 0.9231 (mmm) REVERT: F 223 CYS cc_start: 0.9355 (t) cc_final: 0.9082 (m) REVERT: H 123 MET cc_start: 0.9004 (mmm) cc_final: 0.8724 (mmm) REVERT: H 242 ILE cc_start: 0.8460 (mm) cc_final: 0.8249 (tt) REVERT: H 302 GLU cc_start: 0.8676 (mt-10) cc_final: 0.8430 (pm20) REVERT: H 356 ARG cc_start: 0.9074 (OUTLIER) cc_final: 0.8770 (ttp-170) REVERT: H 371 GLU cc_start: 0.8680 (mp0) cc_final: 0.8437 (mp0) REVERT: H 454 GLU cc_start: 0.8587 (tp30) cc_final: 0.8190 (tm-30) REVERT: H 596 MET cc_start: 0.6955 (tpt) cc_final: 0.6673 (tpp) REVERT: H 680 GLU cc_start: 0.8309 (tp30) cc_final: 0.7873 (tp30) outliers start: 57 outliers final: 46 residues processed: 223 average time/residue: 0.4206 time to fit residues: 159.0123 Evaluate side-chains 220 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 172 time to evaluate : 3.736 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain B residue 150 VAL Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 285 THR Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 388 GLU Chi-restraints excluded: chain C residue 525 ASP Chi-restraints excluded: chain C residue 617 VAL Chi-restraints excluded: chain C residue 657 THR Chi-restraints excluded: chain C residue 710 LEU Chi-restraints excluded: chain C residue 764 ILE Chi-restraints excluded: chain C residue 802 GLU Chi-restraints excluded: chain C residue 803 THR Chi-restraints excluded: chain C residue 806 THR Chi-restraints excluded: chain C residue 843 VAL Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain D residue 38 THR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 261 ILE Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 412 ARG Chi-restraints excluded: chain D residue 737 VAL Chi-restraints excluded: chain D residue 899 THR Chi-restraints excluded: chain D residue 941 HIS Chi-restraints excluded: chain D residue 1025 ILE Chi-restraints excluded: chain J residue 33 ARG Chi-restraints excluded: chain J residue 46 ASP Chi-restraints excluded: chain J residue 50 ILE Chi-restraints excluded: chain J residue 102 LEU Chi-restraints excluded: chain F residue 159 LEU Chi-restraints excluded: chain F residue 221 TRP Chi-restraints excluded: chain F residue 349 LEU Chi-restraints excluded: chain H residue 224 MET Chi-restraints excluded: chain H residue 249 LEU Chi-restraints excluded: chain H residue 356 ARG Chi-restraints excluded: chain H residue 361 TRP Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 602 VAL Chi-restraints excluded: chain H residue 629 THR Chi-restraints excluded: chain H residue 633 ILE Chi-restraints excluded: chain H residue 678 VAL Chi-restraints excluded: chain H residue 679 VAL Chi-restraints excluded: chain H residue 695 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 165 optimal weight: 6.9990 chunk 399 optimal weight: 10.0000 chunk 285 optimal weight: 3.9990 chunk 230 optimal weight: 3.9990 chunk 9 optimal weight: 4.9990 chunk 217 optimal weight: 2.9990 chunk 260 optimal weight: 5.9990 chunk 87 optimal weight: 5.9990 chunk 22 optimal weight: 7.9990 chunk 333 optimal weight: 4.9990 chunk 102 optimal weight: 0.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 601 ASN H 185 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.062869 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.2729 r_free = 0.2729 target = 0.044978 restraints weight = 110863.709| |-----------------------------------------------------------------------------| r_work (start): 0.2722 rms_B_bonded: 3.18 r_work: 0.2587 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.2587 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8827 moved from start: 0.2953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 33130 Z= 0.197 Angle : 0.554 14.933 45107 Z= 0.286 Chirality : 0.042 0.171 5112 Planarity : 0.004 0.071 5772 Dihedral : 11.769 162.680 5018 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 5.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 1.87 % Allowed : 12.08 % Favored : 86.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.88 (0.13), residues: 4003 helix: 1.57 (0.13), residues: 1626 sheet: 0.08 (0.25), residues: 440 loop : -0.07 (0.14), residues: 1937 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 722 HIS 0.006 0.001 HIS C 470 PHE 0.012 0.001 PHE C 897 TYR 0.017 0.001 TYR D 248 ARG 0.012 0.000 ARG H 364 Details of bonding type rmsd hydrogen bonds : bond 0.04047 ( 1479) hydrogen bonds : angle 4.34209 ( 4140) metal coordination : bond 0.01279 ( 8) metal coordination : angle 4.77742 ( 12) covalent geometry : bond 0.00463 (33122) covalent geometry : angle 0.54872 (45095) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 176 time to evaluate : 3.617 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 75 ASP cc_start: 0.9241 (m-30) cc_final: 0.8934 (t0) REVERT: C 1129 LEU cc_start: 0.8181 (OUTLIER) cc_final: 0.7850 (mt) REVERT: D 8 ASP cc_start: 0.8458 (t0) cc_final: 0.7960 (t0) REVERT: D 269 ASP cc_start: 0.8537 (t0) cc_final: 0.8198 (t70) REVERT: J 31 ARG cc_start: 0.8376 (mmt180) cc_final: 0.8023 (mmm160) REVERT: J 102 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8864 (mm) REVERT: E 81 GLU cc_start: 0.9228 (tp30) cc_final: 0.8782 (tm-30) REVERT: F 223 CYS cc_start: 0.9340 (t) cc_final: 0.9069 (m) REVERT: H 123 MET cc_start: 0.8956 (mmm) cc_final: 0.8701 (mmm) REVERT: H 302 GLU cc_start: 0.8688 (mt-10) cc_final: 0.8476 (pm20) REVERT: H 356 ARG cc_start: 0.9058 (OUTLIER) cc_final: 0.8706 (ttp-170) REVERT: H 371 GLU cc_start: 0.8684 (mp0) cc_final: 0.8435 (mp0) REVERT: H 571 MET cc_start: 0.9270 (mmm) cc_final: 0.8602 (mmm) REVERT: H 596 MET cc_start: 0.7011 (tpt) cc_final: 0.6756 (tpp) REVERT: H 680 GLU cc_start: 0.8324 (tp30) cc_final: 0.7855 (tp30) outliers start: 63 outliers final: 45 residues processed: 228 average time/residue: 0.4038 time to fit residues: 154.0207 Evaluate side-chains 218 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 170 time to evaluate : 3.574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain B residue 150 VAL Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 74 VAL Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 223 GLN Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 525 ASP Chi-restraints excluded: chain C residue 617 VAL Chi-restraints excluded: chain C residue 657 THR Chi-restraints excluded: chain C residue 710 LEU Chi-restraints excluded: chain C residue 764 ILE Chi-restraints excluded: chain C residue 802 GLU Chi-restraints excluded: chain C residue 803 THR Chi-restraints excluded: chain C residue 806 THR Chi-restraints excluded: chain C residue 843 VAL Chi-restraints excluded: chain C residue 980 LEU Chi-restraints excluded: chain C residue 1042 MET Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain C residue 1129 LEU Chi-restraints excluded: chain D residue 38 THR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 261 ILE Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 391 VAL Chi-restraints excluded: chain D residue 737 VAL Chi-restraints excluded: chain D residue 899 THR Chi-restraints excluded: chain D residue 941 HIS Chi-restraints excluded: chain D residue 1025 ILE Chi-restraints excluded: chain J residue 33 ARG Chi-restraints excluded: chain J residue 50 ILE Chi-restraints excluded: chain J residue 102 LEU Chi-restraints excluded: chain F residue 221 TRP Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain F residue 349 LEU Chi-restraints excluded: chain H residue 224 MET Chi-restraints excluded: chain H residue 356 ARG Chi-restraints excluded: chain H residue 361 TRP Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 602 VAL Chi-restraints excluded: chain H residue 629 THR Chi-restraints excluded: chain H residue 633 ILE Chi-restraints excluded: chain H residue 678 VAL Chi-restraints excluded: chain H residue 679 VAL Chi-restraints excluded: chain H residue 695 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 329 optimal weight: 0.9990 chunk 119 optimal weight: 7.9990 chunk 147 optimal weight: 9.9990 chunk 135 optimal weight: 0.9980 chunk 87 optimal weight: 6.9990 chunk 19 optimal weight: 3.9990 chunk 42 optimal weight: 0.6980 chunk 336 optimal weight: 0.9990 chunk 69 optimal weight: 10.0000 chunk 120 optimal weight: 0.9990 chunk 205 optimal weight: 0.7980 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 544 HIS D 881 GLN H 185 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3253 r_free = 0.3253 target = 0.064592 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.2778 r_free = 0.2778 target = 0.046652 restraints weight = 109794.410| |-----------------------------------------------------------------------------| r_work (start): 0.2754 rms_B_bonded: 3.20 r_work: 0.2615 rms_B_bonded: 3.74 restraints_weight: 0.5000 r_work (final): 0.2615 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8779 moved from start: 0.2987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 33130 Z= 0.100 Angle : 0.506 15.166 45107 Z= 0.259 Chirality : 0.040 0.262 5112 Planarity : 0.004 0.064 5772 Dihedral : 11.711 164.408 5018 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 4.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 1.37 % Allowed : 12.73 % Favored : 85.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % 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: 1.08 (0.14), residues: 4003 helix: 1.72 (0.13), residues: 1647 sheet: 0.14 (0.25), residues: 437 loop : 0.05 (0.14), residues: 1919 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 722 HIS 0.004 0.001 HIS C 470 PHE 0.009 0.001 PHE C 897 TYR 0.012 0.001 TYR D 248 ARG 0.005 0.000 ARG F 330 Details of bonding type rmsd hydrogen bonds : bond 0.03343 ( 1479) hydrogen bonds : angle 4.11505 ( 4140) metal coordination : bond 0.00645 ( 8) metal coordination : angle 3.53014 ( 12) covalent geometry : bond 0.00223 (33122) covalent geometry : angle 0.50228 (45095) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 228 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 182 time to evaluate : 3.558 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 75 ASP cc_start: 0.9208 (m-30) cc_final: 0.8914 (t0) REVERT: C 296 ARG cc_start: 0.8437 (ttm110) cc_final: 0.8042 (mtt180) REVERT: C 395 MET cc_start: 0.8906 (ttt) cc_final: 0.8586 (ttt) REVERT: D 8 ASP cc_start: 0.8459 (t0) cc_final: 0.7973 (t0) REVERT: D 269 ASP cc_start: 0.8518 (t0) cc_final: 0.8175 (t70) REVERT: J 102 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8885 (mm) REVERT: F 219 MET cc_start: 0.9519 (mmp) cc_final: 0.9211 (mmm) REVERT: F 223 CYS cc_start: 0.9306 (t) cc_final: 0.9044 (m) REVERT: H 123 MET cc_start: 0.8886 (mmm) cc_final: 0.8681 (mmm) REVERT: H 302 GLU cc_start: 0.8677 (mt-10) cc_final: 0.8433 (pm20) REVERT: H 571 MET cc_start: 0.9154 (mmm) cc_final: 0.8575 (mmm) REVERT: H 596 MET cc_start: 0.7048 (tpt) cc_final: 0.6803 (tpp) REVERT: H 680 GLU cc_start: 0.8288 (tp30) cc_final: 0.7795 (tp30) outliers start: 46 outliers final: 36 residues processed: 217 average time/residue: 0.4245 time to fit residues: 153.9613 Evaluate side-chains 209 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 172 time to evaluate : 3.598 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain B residue 150 VAL Chi-restraints excluded: chain C residue 74 VAL Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 617 VAL Chi-restraints excluded: chain C residue 657 THR Chi-restraints excluded: chain C residue 710 LEU Chi-restraints excluded: chain C residue 764 ILE Chi-restraints excluded: chain C residue 802 GLU Chi-restraints excluded: chain C residue 803 THR Chi-restraints excluded: chain C residue 806 THR Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain C residue 1129 LEU Chi-restraints excluded: chain D residue 38 THR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 391 VAL Chi-restraints excluded: chain D residue 417 LEU Chi-restraints excluded: chain D residue 737 VAL Chi-restraints excluded: chain D residue 941 HIS Chi-restraints excluded: chain D residue 1025 ILE Chi-restraints excluded: chain J residue 33 ARG Chi-restraints excluded: chain J residue 46 ASP Chi-restraints excluded: chain J residue 50 ILE Chi-restraints excluded: chain J residue 102 LEU Chi-restraints excluded: chain F residue 221 TRP Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain H residue 224 MET Chi-restraints excluded: chain H residue 249 LEU Chi-restraints excluded: chain H residue 361 TRP Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 629 THR Chi-restraints excluded: chain H residue 633 ILE Chi-restraints excluded: chain H residue 678 VAL Chi-restraints excluded: chain H residue 695 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 105 optimal weight: 3.9990 chunk 373 optimal weight: 7.9990 chunk 384 optimal weight: 0.0060 chunk 75 optimal weight: 6.9990 chunk 47 optimal weight: 7.9990 chunk 69 optimal weight: 0.9990 chunk 402 optimal weight: 10.0000 chunk 318 optimal weight: 0.6980 chunk 186 optimal weight: 10.0000 chunk 202 optimal weight: 10.0000 chunk 364 optimal weight: 10.0000 overall best weight: 2.5402 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 185 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.063934 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.2774 r_free = 0.2774 target = 0.046342 restraints weight = 110858.712| |-----------------------------------------------------------------------------| r_work (start): 0.2758 rms_B_bonded: 3.05 r_work: 0.2627 rms_B_bonded: 3.58 restraints_weight: 0.5000 r_work (final): 0.2627 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8826 moved from start: 0.3052 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 33130 Z= 0.158 Angle : 0.535 16.236 45107 Z= 0.272 Chirality : 0.041 0.312 5112 Planarity : 0.004 0.066 5772 Dihedral : 11.710 163.597 5018 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 5.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 1.40 % Allowed : 12.94 % Favored : 85.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % 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: 1.08 (0.14), residues: 4003 helix: 1.76 (0.13), residues: 1640 sheet: 0.13 (0.25), residues: 454 loop : 0.03 (0.14), residues: 1909 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP D 722 HIS 0.005 0.001 HIS C 470 PHE 0.011 0.001 PHE C 897 TYR 0.015 0.001 TYR D 248 ARG 0.015 0.000 ARG H 364 Details of bonding type rmsd hydrogen bonds : bond 0.03654 ( 1479) hydrogen bonds : angle 4.16360 ( 4140) metal coordination : bond 0.00844 ( 8) metal coordination : angle 4.02400 ( 12) covalent geometry : bond 0.00373 (33122) covalent geometry : angle 0.53068 (45095) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 173 time to evaluate : 3.361 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 75 ASP cc_start: 0.9159 (m-30) cc_final: 0.8927 (t0) REVERT: C 94 MET cc_start: 0.8839 (ptm) cc_final: 0.8330 (ptm) REVERT: C 589 GLU cc_start: 0.8969 (OUTLIER) cc_final: 0.8667 (mp0) REVERT: D 8 ASP cc_start: 0.8385 (t0) cc_final: 0.7897 (t0) REVERT: D 269 ASP cc_start: 0.8414 (t0) cc_final: 0.8103 (t70) REVERT: J 31 ARG cc_start: 0.8539 (mmt180) cc_final: 0.7992 (mmt180) REVERT: J 102 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8900 (mm) REVERT: E 74 GLU cc_start: 0.6934 (mp0) cc_final: 0.6730 (mp0) REVERT: F 219 MET cc_start: 0.9462 (mmp) cc_final: 0.9178 (mmm) REVERT: F 223 CYS cc_start: 0.9273 (t) cc_final: 0.9056 (m) REVERT: F 415 LEU cc_start: 0.8233 (tp) cc_final: 0.7869 (tt) REVERT: F 445 GLU cc_start: 0.8584 (mm-30) cc_final: 0.8173 (mm-30) REVERT: H 123 MET cc_start: 0.8922 (mmm) cc_final: 0.8703 (mmm) REVERT: H 302 GLU cc_start: 0.8709 (mt-10) cc_final: 0.8426 (pm20) REVERT: H 596 MET cc_start: 0.7157 (tpt) cc_final: 0.6900 (tpp) REVERT: H 680 GLU cc_start: 0.8407 (tp30) cc_final: 0.7933 (tp30) REVERT: H 682 GLU cc_start: 0.7299 (tm-30) cc_final: 0.7083 (tm-30) outliers start: 47 outliers final: 41 residues processed: 209 average time/residue: 0.3861 time to fit residues: 137.8466 Evaluate side-chains 214 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 171 time to evaluate : 3.367 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain B residue 150 VAL Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 74 VAL Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 589 GLU Chi-restraints excluded: chain C residue 617 VAL Chi-restraints excluded: chain C residue 657 THR Chi-restraints excluded: chain C residue 710 LEU Chi-restraints excluded: chain C residue 764 ILE Chi-restraints excluded: chain C residue 802 GLU Chi-restraints excluded: chain C residue 803 THR Chi-restraints excluded: chain C residue 806 THR Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain C residue 1129 LEU Chi-restraints excluded: chain D residue 38 THR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 391 VAL Chi-restraints excluded: chain D residue 417 LEU Chi-restraints excluded: chain D residue 576 MET Chi-restraints excluded: chain D residue 737 VAL Chi-restraints excluded: chain D residue 941 HIS Chi-restraints excluded: chain D residue 1025 ILE Chi-restraints excluded: chain J residue 33 ARG Chi-restraints excluded: chain J residue 46 ASP Chi-restraints excluded: chain J residue 50 ILE Chi-restraints excluded: chain J residue 102 LEU Chi-restraints excluded: chain F residue 141 VAL Chi-restraints excluded: chain F residue 221 TRP Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain H residue 224 MET Chi-restraints excluded: chain H residue 249 LEU Chi-restraints excluded: chain H residue 361 TRP Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 629 THR Chi-restraints excluded: chain H residue 633 ILE Chi-restraints excluded: chain H residue 678 VAL Chi-restraints excluded: chain H residue 679 VAL Chi-restraints excluded: chain H residue 695 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 184 optimal weight: 9.9990 chunk 252 optimal weight: 6.9990 chunk 196 optimal weight: 4.9990 chunk 325 optimal weight: 20.0000 chunk 334 optimal weight: 5.9990 chunk 116 optimal weight: 0.4980 chunk 301 optimal weight: 4.9990 chunk 201 optimal weight: 4.9990 chunk 110 optimal weight: 4.9990 chunk 53 optimal weight: 7.9990 chunk 143 optimal weight: 0.0060 overall best weight: 3.1002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 185 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3226 r_free = 0.3226 target = 0.063290 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.2760 r_free = 0.2760 target = 0.045850 restraints weight = 111418.908| |-----------------------------------------------------------------------------| r_work (start): 0.2743 rms_B_bonded: 2.95 r_work: 0.2611 rms_B_bonded: 3.50 restraints_weight: 0.5000 r_work (final): 0.2611 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8864 moved from start: 0.3138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 33130 Z= 0.185 Angle : 0.555 15.504 45107 Z= 0.283 Chirality : 0.042 0.319 5112 Planarity : 0.004 0.068 5772 Dihedral : 11.744 162.990 5018 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 5.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 1.34 % Allowed : 13.12 % Favored : 85.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % 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: 1.03 (0.14), residues: 4003 helix: 1.71 (0.13), residues: 1639 sheet: 0.10 (0.24), residues: 464 loop : 0.01 (0.14), residues: 1900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 722 HIS 0.005 0.001 HIS C 470 PHE 0.012 0.001 PHE D1227 TYR 0.015 0.001 TYR D 248 ARG 0.013 0.000 ARG A 223 Details of bonding type rmsd hydrogen bonds : bond 0.03917 ( 1479) hydrogen bonds : angle 4.24768 ( 4140) metal coordination : bond 0.00950 ( 8) metal coordination : angle 4.16898 ( 12) covalent geometry : bond 0.00435 (33122) covalent geometry : angle 0.55127 (45095) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8006 Ramachandran restraints generated. 4003 Oldfield, 0 Emsley, 4003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 171 time to evaluate : 3.329 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 395 MET cc_start: 0.8918 (OUTLIER) cc_final: 0.8609 (ttt) REVERT: C 589 GLU cc_start: 0.8890 (OUTLIER) cc_final: 0.8682 (mp0) REVERT: C 1129 LEU cc_start: 0.8256 (mt) cc_final: 0.7848 (mt) REVERT: D 8 ASP cc_start: 0.8418 (t0) cc_final: 0.7963 (t0) REVERT: J 31 ARG cc_start: 0.8516 (mmt180) cc_final: 0.7973 (mmt180) REVERT: J 102 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8926 (mm) REVERT: F 219 MET cc_start: 0.9425 (mmp) cc_final: 0.9153 (mmm) REVERT: F 415 LEU cc_start: 0.8304 (tp) cc_final: 0.7939 (tt) REVERT: F 449 MET cc_start: 0.8540 (tpp) cc_final: 0.8099 (tmm) REVERT: H 596 MET cc_start: 0.7245 (tpt) cc_final: 0.6979 (tpp) REVERT: H 680 GLU cc_start: 0.8458 (tp30) cc_final: 0.8071 (tp30) outliers start: 45 outliers final: 38 residues processed: 206 average time/residue: 0.4074 time to fit residues: 143.0038 Evaluate side-chains 210 residues out of total 3361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 169 time to evaluate : 3.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain B residue 150 VAL Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 74 VAL Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 395 MET Chi-restraints excluded: chain C residue 589 GLU Chi-restraints excluded: chain C residue 617 VAL Chi-restraints excluded: chain C residue 657 THR Chi-restraints excluded: chain C residue 710 LEU Chi-restraints excluded: chain C residue 802 GLU Chi-restraints excluded: chain C residue 803 THR Chi-restraints excluded: chain C residue 806 THR Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain D residue 38 THR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain D residue 261 ILE Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 391 VAL Chi-restraints excluded: chain D residue 417 LEU Chi-restraints excluded: chain D residue 737 VAL Chi-restraints excluded: chain D residue 941 HIS Chi-restraints excluded: chain D residue 1025 ILE Chi-restraints excluded: chain J residue 33 ARG Chi-restraints excluded: chain J residue 46 ASP Chi-restraints excluded: chain J residue 50 ILE Chi-restraints excluded: chain J residue 102 LEU Chi-restraints excluded: chain F residue 141 VAL Chi-restraints excluded: chain F residue 221 TRP Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain H residue 224 MET Chi-restraints excluded: chain H residue 249 LEU Chi-restraints excluded: chain H residue 361 TRP Chi-restraints excluded: chain H residue 404 LEU Chi-restraints excluded: chain H residue 633 ILE Chi-restraints excluded: chain H residue 678 VAL Chi-restraints excluded: chain H residue 679 VAL Chi-restraints excluded: chain H residue 695 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 250 optimal weight: 5.9990 chunk 187 optimal weight: 8.9990 chunk 282 optimal weight: 6.9990 chunk 124 optimal weight: 0.5980 chunk 286 optimal weight: 9.9990 chunk 223 optimal weight: 0.9980 chunk 281 optimal weight: 0.2980 chunk 27 optimal weight: 10.0000 chunk 33 optimal weight: 8.9990 chunk 304 optimal weight: 9.9990 chunk 26 optimal weight: 1.9990 overall best weight: 1.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 185 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3239 r_free = 0.3239 target = 0.063813 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2774 r_free = 0.2774 target = 0.046332 restraints weight = 110210.290| |-----------------------------------------------------------------------------| r_work (start): 0.2758 rms_B_bonded: 3.02 r_work: 0.2627 rms_B_bonded: 3.55 restraints_weight: 0.5000 r_work (final): 0.2627 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8827 moved from start: 0.3178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 33130 Z= 0.137 Angle : 0.541 15.963 45107 Z= 0.275 Chirality : 0.041 0.327 5112 Planarity : 0.004 0.068 5772 Dihedral : 11.730 163.689 5018 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 4.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 1.37 % Allowed : 13.51 % Favored : 85.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % 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: 1.08 (0.14), residues: 4003 helix: 1.74 (0.13), residues: 1644 sheet: 0.10 (0.24), residues: 465 loop : 0.05 (0.15), residues: 1894 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 722 HIS 0.004 0.001 HIS C 470 PHE 0.010 0.001 PHE C 897 TYR 0.014 0.001 TYR D 248 ARG 0.014 0.000 ARG H 364 Details of bonding type rmsd hydrogen bonds : bond 0.03617 ( 1479) hydrogen bonds : angle 4.16821 ( 4140) metal coordination : bond 0.00785 ( 8) metal coordination : angle 3.75894 ( 12) covalent geometry : bond 0.00321 (33122) covalent geometry : angle 0.53801 (45095) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12512.00 seconds wall clock time: 218 minutes 4.18 seconds (13084.18 seconds total)