Starting phenix.real_space_refine on Sat Feb 17 17:10:04 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zbf_11153/02_2024/6zbf_11153.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zbf_11153/02_2024/6zbf_11153.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zbf_11153/02_2024/6zbf_11153.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zbf_11153/02_2024/6zbf_11153.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zbf_11153/02_2024/6zbf_11153.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zbf_11153/02_2024/6zbf_11153.pdb" } resolution = 3.2 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= -0.002 sd= 0.041 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 19 5.16 5 C 6172 2.51 5 N 1571 2.21 5 O 1836 1.98 5 H 9861 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 19459 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 9515 Number of conformers: 1 Conformer: "" Number of residues, atoms: 560, 9515 Classifications: {'peptide': 560} Link IDs: {'PTRANS': 14, 'TRANS': 545} Chain breaks: 4 Chain: "B" Number of atoms: 1879 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 1879 Classifications: {'peptide': 111} Link IDs: {'PTRANS': 3, 'TRANS': 107} Chain: "C" Number of atoms: 4679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 4679 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 7, 'TRANS': 277} Chain breaks: 1 Chain: "D" Number of atoms: 3386 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 3386 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 2, 'TRANS': 197} Chain breaks: 1 Time building chain proxies: 8.69, per 1000 atoms: 0.45 Number of scatterers: 19459 At special positions: 0 Unit cell: (103.008, 136.271, 138.417, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 19 16.00 O 1836 8.00 N 1571 7.00 C 6172 6.00 H 9861 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 211 " - pdb=" SG CYS A 216 " distance=2.06 Simple disulfide: pdb=" SG CYS B 813 " - pdb=" SG CYS B 845 " distance=2.01 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 15.43 Conformation dependent library (CDL) restraints added in 1.9 seconds 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2264 Finding SS restraints... Secondary structure from input PDB file: 48 helices and 0 sheets defined 86.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.32 Creating SS restraints... Processing helix chain 'A' and resid 21 through 47 Processing helix chain 'A' and resid 141 through 158 removed outlier: 3.597A pdb=" N HIS A 145 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU A 157 " --> pdb=" O THR A 153 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LYS A 158 " --> pdb=" O ILE A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 159 through 174 removed outlier: 4.210A pdb=" N ASP A 164 " --> pdb=" O PRO A 160 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N LEU A 165 " --> pdb=" O GLU A 161 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU A 172 " --> pdb=" O HIS A 168 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP A 174 " --> pdb=" O LEU A 170 " (cutoff:3.500A) Processing helix chain 'A' and resid 175 through 186 removed outlier: 4.259A pdb=" N TYR A 181 " --> pdb=" O HIS A 177 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP A 184 " --> pdb=" O LYS A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 186 through 211 removed outlier: 3.908A pdb=" N GLU A 191 " --> pdb=" O GLU A 187 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 215 removed outlier: 3.525A pdb=" N TYR A 215 " --> pdb=" O ALA A 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 212 through 215' Processing helix chain 'A' and resid 225 through 238 removed outlier: 3.644A pdb=" N ASP A 230 " --> pdb=" O ALA A 226 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N VAL A 231 " --> pdb=" O ASN A 227 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 247 Processing helix chain 'A' and resid 249 through 281 removed outlier: 4.130A pdb=" N ASP A 255 " --> pdb=" O GLY A 251 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS A 258 " --> pdb=" O GLU A 254 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 321 removed outlier: 3.960A pdb=" N SER A 315 " --> pdb=" O HIS A 311 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL A 316 " --> pdb=" O ASN A 312 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS A 319 " --> pdb=" O SER A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 326 through 338 removed outlier: 3.680A pdb=" N ILE A 330 " --> pdb=" O LYS A 326 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ASN A 338 " --> pdb=" O LEU A 334 " (cutoff:3.500A) Processing helix chain 'A' and resid 356 through 374 Processing helix chain 'A' and resid 380 through 384 Processing helix chain 'A' and resid 386 through 397 Processing helix chain 'A' and resid 430 through 443 Processing helix chain 'A' and resid 460 through 465 removed outlier: 3.742A pdb=" N ILE A 463 " --> pdb=" O ASN A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 466 through 495 removed outlier: 3.982A pdb=" N ARG A 470 " --> pdb=" O ASP A 466 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS A 486 " --> pdb=" O ASP A 482 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ASN A 495 " --> pdb=" O THR A 491 " (cutoff:3.500A) Processing helix chain 'A' and resid 495 through 523 removed outlier: 3.745A pdb=" N LEU A 499 " --> pdb=" O ASN A 495 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP A 501 " --> pdb=" O LYS A 497 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLU A 503 " --> pdb=" O LEU A 499 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LYS A 504 " --> pdb=" O GLU A 500 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU A 512 " --> pdb=" O ASP A 508 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLU A 514 " --> pdb=" O GLU A 510 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N LYS A 515 " --> pdb=" O GLU A 511 " (cutoff:3.500A) Processing helix chain 'A' and resid 526 through 582 removed outlier: 3.580A pdb=" N SER A 552 " --> pdb=" O ASN A 548 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N SER A 553 " --> pdb=" O ASN A 549 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N SER A 554 " --> pdb=" O LYS A 550 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LYS A 563 " --> pdb=" O TYR A 559 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASP A 573 " --> pdb=" O SER A 569 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N LEU A 576 " --> pdb=" O GLU A 572 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N GLY A 579 " --> pdb=" O SER A 575 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N ILE A 580 " --> pdb=" O LEU A 576 " (cutoff:3.500A) Processing helix chain 'A' and resid 582 through 616 removed outlier: 3.604A pdb=" N ASN A 586 " --> pdb=" O GLU A 582 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS A 601 " --> pdb=" O ALA A 597 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLU A 604 " --> pdb=" O LYS A 600 " (cutoff:3.500A) Processing helix chain 'A' and resid 631 through 666 removed outlier: 4.268A pdb=" N LEU A 637 " --> pdb=" O ASP A 633 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLN A 638 " --> pdb=" O ILE A 634 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU A 656 " --> pdb=" O ARG A 652 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LEU A 663 " --> pdb=" O LYS A 659 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS A 664 " --> pdb=" O ASN A 660 " (cutoff:3.500A) Processing helix chain 'A' and resid 681 through 712 removed outlier: 3.656A pdb=" N ILE A 685 " --> pdb=" O PRO A 681 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS A 689 " --> pdb=" O ILE A 685 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N GLU A 696 " --> pdb=" O ASP A 692 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE A 698 " --> pdb=" O LEU A 694 " (cutoff:3.500A) Proline residue: A 699 - end of helix Processing helix chain 'B' and resid 795 through 822 Processing helix chain 'B' and resid 825 through 831 removed outlier: 3.863A pdb=" N VAL B 831 " --> pdb=" O LYS B 827 " (cutoff:3.500A) Processing helix chain 'B' and resid 835 through 840 Processing helix chain 'B' and resid 841 through 845 Processing helix chain 'B' and resid 851 through 856 Processing helix chain 'B' and resid 857 through 891 removed outlier: 3.700A pdb=" N MET B 868 " --> pdb=" O LEU B 864 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ASP B 871 " --> pdb=" O SER B 867 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N PHE B 877 " --> pdb=" O GLN B 873 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N TYR B 880 " --> pdb=" O PHE B 876 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LYS B 882 " --> pdb=" O GLU B 878 " (cutoff:3.500A) Processing helix chain 'B' and resid 894 through 904 removed outlier: 3.963A pdb=" N LEU B 900 " --> pdb=" O HIS B 896 " (cutoff:3.500A) Processing helix chain 'C' and resid 963 through 968 removed outlier: 4.000A pdb=" N VAL C 966 " --> pdb=" O PRO C 963 " (cutoff:3.500A) Processing helix chain 'C' and resid 970 through 972 No H-bonds generated for 'chain 'C' and resid 970 through 972' Processing helix chain 'C' and resid 973 through 979 Processing helix chain 'C' and resid 980 through 982 No H-bonds generated for 'chain 'C' and resid 980 through 982' Processing helix chain 'C' and resid 995 through 1010 removed outlier: 3.765A pdb=" N LYS C1001 " --> pdb=" O THR C 997 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ASN C1010 " --> pdb=" O ILE C1006 " (cutoff:3.500A) Processing helix chain 'C' and resid 1015 through 1025 removed outlier: 3.602A pdb=" N LYS C1019 " --> pdb=" O ASN C1015 " (cutoff:3.500A) Processing helix chain 'C' and resid 1025 through 1031 Processing helix chain 'C' and resid 1033 through 1100 removed outlier: 3.530A pdb=" N GLU C1043 " --> pdb=" O ALA C1039 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ASP C1056 " --> pdb=" O GLN C1052 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU C1057 " --> pdb=" O LEU C1053 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TYR C1058 " --> pdb=" O SER C1054 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N PHE C1069 " --> pdb=" O LEU C1065 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASN C1097 " --> pdb=" O GLU C1093 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N SER C1098 " --> pdb=" O SER C1094 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ASN C1100 " --> pdb=" O LEU C1096 " (cutoff:3.500A) Processing helix chain 'C' and resid 1109 through 1146 removed outlier: 3.724A pdb=" N PHE C1113 " --> pdb=" O PHE C1109 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ALA C1119 " --> pdb=" O LYS C1115 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ALA C1122 " --> pdb=" O GLU C1118 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU C1135 " --> pdb=" O THR C1131 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS C1143 " --> pdb=" O LYS C1139 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR C1144 " --> pdb=" O GLY C1140 " (cutoff:3.500A) Processing helix chain 'C' and resid 1156 through 1178 removed outlier: 4.040A pdb=" N TYR C1166 " --> pdb=" O THR C1162 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ALA C1167 " --> pdb=" O GLU C1163 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N PHE C1172 " --> pdb=" O ASN C1168 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU C1175 " --> pdb=" O LYS C1171 " (cutoff:3.500A) Processing helix chain 'C' and resid 1178 through 1213 removed outlier: 3.638A pdb=" N LEU C1182 " --> pdb=" O ILE C1178 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ASP C1184 " --> pdb=" O GLY C1180 " (cutoff:3.500A) Processing helix chain 'C' and resid 1220 through 1235 removed outlier: 3.522A pdb=" N TYR C1235 " --> pdb=" O ALA C1231 " (cutoff:3.500A) Processing helix chain 'C' and resid 1236 through 1239 removed outlier: 3.530A pdb=" N LEU C1239 " --> pdb=" O GLU C1236 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1236 through 1239' Processing helix chain 'D' and resid 1342 through 1346 Processing helix chain 'D' and resid 1347 through 1392 removed outlier: 3.618A pdb=" N SER D1357 " --> pdb=" O GLY D1353 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ARG D1384 " --> pdb=" O ARG D1380 " (cutoff:3.500A) Processing helix chain 'D' and resid 1393 through 1399 removed outlier: 3.648A pdb=" N MET D1396 " --> pdb=" O SER D1393 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N GLN D1397 " --> pdb=" O ASP D1394 " (cutoff:3.500A) Processing helix chain 'D' and resid 1410 through 1415 removed outlier: 3.606A pdb=" N LEU D1415 " --> pdb=" O PHE D1412 " (cutoff:3.500A) Processing helix chain 'D' and resid 1416 through 1473 removed outlier: 3.681A pdb=" N PHE D1440 " --> pdb=" O ASN D1436 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL D1465 " --> pdb=" O SER D1461 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N GLU D1468 " --> pdb=" O LYS D1464 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLU D1469 " --> pdb=" O VAL D1465 " (cutoff:3.500A) Processing helix chain 'D' and resid 1496 through 1555 removed outlier: 3.551A pdb=" N LEU D1500 " --> pdb=" O PHE D1496 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ILE D1519 " --> pdb=" O ASP D1515 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LYS D1538 " --> pdb=" O GLU D1534 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASP D1544 " --> pdb=" O THR D1540 " (cutoff:3.500A) 718 hydrogen bonds defined for protein. 2112 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 6.31 Time building geometry restraints manager: 16.20 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 9859 1.04 - 1.23: 336 1.23 - 1.43: 3590 1.43 - 1.62: 5790 1.62 - 1.82: 32 Bond restraints: 19607 Sorted by residual: bond pdb=" C SER C1110 " pdb=" O SER C1110 " ideal model delta sigma weight residual 1.236 1.188 0.049 1.18e-02 7.18e+03 1.71e+01 bond pdb=" N LYS A 674 " pdb=" CA LYS A 674 " ideal model delta sigma weight residual 1.458 1.484 -0.026 7.40e-03 1.83e+04 1.24e+01 bond pdb=" N VAL C1105 " pdb=" CA VAL C1105 " ideal model delta sigma weight residual 1.457 1.495 -0.038 1.11e-02 8.12e+03 1.15e+01 bond pdb=" N ILE D1346 " pdb=" CA ILE D1346 " ideal model delta sigma weight residual 1.460 1.500 -0.040 1.21e-02 6.83e+03 1.12e+01 bond pdb=" N ILE D1552 " pdb=" CA ILE D1552 " ideal model delta sigma weight residual 1.460 1.498 -0.038 1.21e-02 6.83e+03 1.00e+01 ... (remaining 19602 not shown) Histogram of bond angle deviations from ideal: 98.68 - 105.36: 206 105.36 - 112.05: 22906 112.05 - 118.73: 5032 118.73 - 125.42: 7375 125.42 - 132.10: 194 Bond angle restraints: 35713 Sorted by residual: angle pdb=" N ASN A 467 " pdb=" CA ASN A 467 " pdb=" C ASN A 467 " ideal model delta sigma weight residual 111.36 117.27 -5.91 1.09e+00 8.42e-01 2.94e+01 angle pdb=" N ILE A 321 " pdb=" CA ILE A 321 " pdb=" C ILE A 321 " ideal model delta sigma weight residual 113.00 105.98 7.02 1.30e+00 5.92e-01 2.91e+01 angle pdb=" CA SER C1026 " pdb=" C SER C1026 " pdb=" O SER C1026 " ideal model delta sigma weight residual 120.92 115.06 5.86 1.12e+00 7.97e-01 2.73e+01 angle pdb=" N TYR A 215 " pdb=" CA TYR A 215 " pdb=" C TYR A 215 " ideal model delta sigma weight residual 111.28 105.59 5.69 1.09e+00 8.42e-01 2.73e+01 angle pdb=" N LEU C1099 " pdb=" CA LEU C1099 " pdb=" C LEU C1099 " ideal model delta sigma weight residual 111.07 105.61 5.46 1.07e+00 8.73e-01 2.61e+01 ... (remaining 35708 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.00: 8369 18.00 - 36.00: 542 36.00 - 53.99: 116 53.99 - 71.99: 27 71.99 - 89.99: 13 Dihedral angle restraints: 9067 sinusoidal: 5040 harmonic: 4027 Sorted by residual: dihedral pdb=" CB CYS B 813 " pdb=" SG CYS B 813 " pdb=" SG CYS B 845 " pdb=" CB CYS B 845 " ideal model delta sinusoidal sigma weight residual 93.00 147.92 -54.92 1 1.00e+01 1.00e-02 4.08e+01 dihedral pdb=" CA ASP A 466 " pdb=" C ASP A 466 " pdb=" N ASN A 467 " pdb=" CA ASN A 467 " ideal model delta harmonic sigma weight residual -180.00 -163.11 -16.89 0 5.00e+00 4.00e-02 1.14e+01 dihedral pdb=" CB GLU A 367 " pdb=" CG GLU A 367 " pdb=" CD GLU A 367 " pdb=" OE1 GLU A 367 " ideal model delta sinusoidal sigma weight residual 0.00 89.99 -89.99 1 3.00e+01 1.11e-03 1.07e+01 ... (remaining 9064 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.051: 727 0.051 - 0.102: 478 0.102 - 0.153: 209 0.153 - 0.204: 49 0.204 - 0.255: 9 Chirality restraints: 1472 Sorted by residual: chirality pdb=" CA VAL C1105 " pdb=" N VAL C1105 " pdb=" C VAL C1105 " pdb=" CB VAL C1105 " both_signs ideal model delta sigma weight residual False 2.44 2.70 -0.26 2.00e-01 2.50e+01 1.63e+00 chirality pdb=" CB VAL A 210 " pdb=" CA VAL A 210 " pdb=" CG1 VAL A 210 " pdb=" CG2 VAL A 210 " both_signs ideal model delta sigma weight residual False -2.63 -2.38 -0.24 2.00e-01 2.50e+01 1.50e+00 chirality pdb=" CB VAL D1345 " pdb=" CA VAL D1345 " pdb=" CG1 VAL D1345 " pdb=" CG2 VAL D1345 " both_signs ideal model delta sigma weight residual False -2.63 -2.40 -0.23 2.00e-01 2.50e+01 1.31e+00 ... (remaining 1469 not shown) Planarity restraints: 2764 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR A 427 " 0.010 2.00e-02 2.50e+03 2.16e-02 1.40e+01 pdb=" CG TYR A 427 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 TYR A 427 " -0.002 2.00e-02 2.50e+03 pdb=" CD2 TYR A 427 " -0.003 2.00e-02 2.50e+03 pdb=" CE1 TYR A 427 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR A 427 " -0.002 2.00e-02 2.50e+03 pdb=" CZ TYR A 427 " -0.052 2.00e-02 2.50e+03 pdb=" OH TYR A 427 " 0.006 2.00e-02 2.50e+03 pdb=" HD1 TYR A 427 " -0.016 2.00e-02 2.50e+03 pdb=" HD2 TYR A 427 " -0.018 2.00e-02 2.50e+03 pdb=" HE1 TYR A 427 " 0.029 2.00e-02 2.50e+03 pdb=" HE2 TYR A 427 " 0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN A 217 " 0.017 2.00e-02 2.50e+03 3.48e-02 1.21e+01 pdb=" C GLN A 217 " -0.060 2.00e-02 2.50e+03 pdb=" O GLN A 217 " 0.022 2.00e-02 2.50e+03 pdb=" N ILE A 218 " 0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR C1138 " -0.011 2.00e-02 2.50e+03 1.45e-02 6.34e+00 pdb=" CG TYR C1138 " -0.025 2.00e-02 2.50e+03 pdb=" CD1 TYR C1138 " 0.005 2.00e-02 2.50e+03 pdb=" CD2 TYR C1138 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 TYR C1138 " -0.006 2.00e-02 2.50e+03 pdb=" CE2 TYR C1138 " -0.000 2.00e-02 2.50e+03 pdb=" CZ TYR C1138 " -0.007 2.00e-02 2.50e+03 pdb=" OH TYR C1138 " 0.006 2.00e-02 2.50e+03 pdb=" HD1 TYR C1138 " 0.034 2.00e-02 2.50e+03 pdb=" HD2 TYR C1138 " 0.016 2.00e-02 2.50e+03 pdb=" HE1 TYR C1138 " -0.014 2.00e-02 2.50e+03 pdb=" HE2 TYR C1138 " 0.005 2.00e-02 2.50e+03 ... (remaining 2761 not shown) Histogram of nonbonded interaction distances: 1.70 - 2.28: 2122 2.28 - 2.86: 46124 2.86 - 3.44: 48333 3.44 - 4.02: 62538 4.02 - 4.60: 99417 Nonbonded interactions: 258534 Sorted by model distance: nonbonded pdb=" O TYR A 150 " pdb=" HG1 THR A 153 " model vdw 1.698 1.850 nonbonded pdb=" OE2 GLU A 655 " pdb=" HG SER D1402 " model vdw 1.705 1.850 nonbonded pdb=" HZ3 LYS C1064 " pdb=" O SER C1150 " model vdw 1.716 1.850 nonbonded pdb=" O GLU A 582 " pdb="HD22 ASN A 586 " model vdw 1.717 1.850 nonbonded pdb=" O THR C1050 " pdb=" HG SER C1054 " model vdw 1.720 1.850 ... (remaining 258529 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 1.470 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: 0.260 Extract box with map and model: 6.110 Check model and map are aligned: 0.260 Set scattering table: 0.180 Process input model: 60.310 Find NCS groups from input model: 0.330 Set up NCS constraints: 0.050 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: 0.000 Load rotamer database and sin/cos tables:2.950 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 71.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7621 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 : 0.010 0.051 9746 Z= 0.658 Angle : 1.174 7.015 13074 Z= 0.850 Chirality : 0.075 0.255 1472 Planarity : 0.006 0.043 1643 Dihedral : 13.489 89.989 3828 Min Nonbonded Distance : 2.469 Molprobity Statistics. All-atom Clashscore : 1.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.79 % Favored : 99.21 % Rotamer: Outliers : 0.00 % Allowed : 1.45 % Favored : 98.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.79 (0.24), residues: 1136 helix: 0.87 (0.16), residues: 894 sheet: None (None), residues: 0 loop : -0.46 (0.39), residues: 242 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS B 814 PHE 0.016 0.003 PHE C1055 TYR 0.041 0.003 TYR A 427 ARG 0.009 0.001 ARG A 225 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 217 time to evaluate : 1.797 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LEU cc_start: 0.8902 (mt) cc_final: 0.8608 (tt) REVERT: B 824 MET cc_start: 0.8622 (ttp) cc_final: 0.8346 (ttp) REVERT: B 866 ASP cc_start: 0.8118 (t0) cc_final: 0.7640 (t0) REVERT: C 1005 ASN cc_start: 0.8360 (m-40) cc_final: 0.7989 (m-40) outliers start: 0 outliers final: 0 residues processed: 217 average time/residue: 0.6209 time to fit residues: 176.3399 Evaluate side-chains 106 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 106 time to evaluate : 1.647 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 97 optimal weight: 0.8980 chunk 87 optimal weight: 0.8980 chunk 48 optimal weight: 1.9990 chunk 29 optimal weight: 1.9990 chunk 58 optimal weight: 0.8980 chunk 46 optimal weight: 0.9990 chunk 90 optimal weight: 1.9990 chunk 34 optimal weight: 0.6980 chunk 54 optimal weight: 0.9990 chunk 67 optimal weight: 2.9990 chunk 104 optimal weight: 1.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 ASN ** A 494 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 709 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7691 moved from start: 0.3027 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9746 Z= 0.190 Angle : 0.567 5.855 13074 Z= 0.311 Chirality : 0.033 0.129 1472 Planarity : 0.003 0.044 1643 Dihedral : 4.240 22.419 1228 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.14 % Favored : 98.86 % Rotamer: Outliers : 0.55 % Allowed : 7.27 % Favored : 92.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 1.56 (0.24), residues: 1136 helix: 1.41 (0.17), residues: 908 sheet: None (None), residues: 0 loop : -0.27 (0.39), residues: 228 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS B 814 PHE 0.010 0.001 PHE A 163 TYR 0.013 0.001 TYR D1347 ARG 0.003 0.000 ARG A 146 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 103 time to evaluate : 1.853 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LEU cc_start: 0.8940 (mt) cc_final: 0.8662 (tt) REVERT: A 497 LYS cc_start: 0.8971 (tttt) cc_final: 0.8538 (tptp) REVERT: B 846 ASP cc_start: 0.7313 (m-30) cc_final: 0.6873 (m-30) REVERT: B 852 PHE cc_start: 0.7300 (m-80) cc_final: 0.6940 (t80) REVERT: B 866 ASP cc_start: 0.8280 (t0) cc_final: 0.7718 (t0) REVERT: C 1005 ASN cc_start: 0.8297 (m-40) cc_final: 0.8006 (m-40) REVERT: C 1071 LYS cc_start: 0.7463 (mtpt) cc_final: 0.7227 (ttpt) outliers start: 6 outliers final: 4 residues processed: 104 average time/residue: 0.4687 time to fit residues: 70.9280 Evaluate side-chains 89 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 85 time to evaluate : 1.810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 380 ILE Chi-restraints excluded: chain C residue 982 LEU Chi-restraints excluded: chain C residue 1143 LYS Chi-restraints excluded: chain D residue 1465 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 58 optimal weight: 0.9990 chunk 32 optimal weight: 2.9990 chunk 86 optimal weight: 2.9990 chunk 71 optimal weight: 2.9990 chunk 28 optimal weight: 0.2980 chunk 104 optimal weight: 2.9990 chunk 113 optimal weight: 2.9990 chunk 93 optimal weight: 0.3980 chunk 103 optimal weight: 1.9990 chunk 35 optimal weight: 3.9990 chunk 83 optimal weight: 0.7980 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7714 moved from start: 0.3616 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 9746 Z= 0.166 Angle : 0.489 5.464 13074 Z= 0.270 Chirality : 0.032 0.133 1472 Planarity : 0.003 0.036 1643 Dihedral : 3.918 16.895 1228 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 3.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.32 % Favored : 98.68 % Rotamer: Outliers : 0.73 % Allowed : 8.00 % Favored : 91.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 2.26 (0.24), residues: 1136 helix: 1.94 (0.17), residues: 903 sheet: None (None), residues: 0 loop : -0.18 (0.40), residues: 233 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS B 814 PHE 0.018 0.001 PHE A 534 TYR 0.012 0.001 TYR A 559 ARG 0.002 0.000 ARG A 240 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 97 time to evaluate : 1.687 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LEU cc_start: 0.8973 (mt) cc_final: 0.8723 (tt) REVERT: B 852 PHE cc_start: 0.7423 (m-80) cc_final: 0.7030 (t80) REVERT: B 866 ASP cc_start: 0.8276 (t0) cc_final: 0.7731 (t0) REVERT: C 1005 ASN cc_start: 0.8391 (m-40) cc_final: 0.8134 (m-40) REVERT: C 1071 LYS cc_start: 0.7563 (mtpt) cc_final: 0.7195 (ttpt) outliers start: 8 outliers final: 5 residues processed: 103 average time/residue: 0.4635 time to fit residues: 69.0829 Evaluate side-chains 85 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 80 time to evaluate : 1.681 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 SER Chi-restraints excluded: chain B residue 824 MET Chi-restraints excluded: chain C residue 1143 LYS Chi-restraints excluded: chain C residue 1179 ASP Chi-restraints excluded: chain D residue 1375 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 103 optimal weight: 0.8980 chunk 78 optimal weight: 1.9990 chunk 54 optimal weight: 2.9990 chunk 11 optimal weight: 1.9990 chunk 49 optimal weight: 1.9990 chunk 70 optimal weight: 0.8980 chunk 104 optimal weight: 1.9990 chunk 111 optimal weight: 2.9990 chunk 99 optimal weight: 1.9990 chunk 29 optimal weight: 1.9990 chunk 92 optimal weight: 1.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7771 moved from start: 0.4148 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9746 Z= 0.217 Angle : 0.499 5.801 13074 Z= 0.276 Chirality : 0.033 0.154 1472 Planarity : 0.003 0.033 1643 Dihedral : 3.841 19.417 1228 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 4.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 0.82 % Allowed : 8.27 % Favored : 90.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 2.58 (0.24), residues: 1136 helix: 2.15 (0.17), residues: 905 sheet: None (None), residues: 0 loop : -0.01 (0.40), residues: 231 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS C1202 PHE 0.020 0.001 PHE D1496 TYR 0.013 0.001 TYR D1347 ARG 0.003 0.000 ARG A 577 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 84 time to evaluate : 1.781 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LEU cc_start: 0.8970 (mt) cc_final: 0.8756 (tt) REVERT: A 451 MET cc_start: 0.7962 (ttm) cc_final: 0.7326 (ttp) REVERT: A 497 LYS cc_start: 0.8950 (tttt) cc_final: 0.8644 (tptp) REVERT: B 846 ASP cc_start: 0.7432 (m-30) cc_final: 0.7014 (m-30) REVERT: B 852 PHE cc_start: 0.7538 (m-80) cc_final: 0.7191 (t80) REVERT: B 866 ASP cc_start: 0.8301 (t0) cc_final: 0.7819 (t0) REVERT: C 1071 LYS cc_start: 0.7497 (mtpt) cc_final: 0.7176 (ttpt) REVERT: D 1339 PHE cc_start: 0.5505 (m-80) cc_final: 0.5237 (m-80) outliers start: 9 outliers final: 7 residues processed: 92 average time/residue: 0.4987 time to fit residues: 65.5619 Evaluate side-chains 80 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 73 time to evaluate : 1.766 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 SER Chi-restraints excluded: chain A residue 380 ILE Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain C residue 1143 LYS Chi-restraints excluded: chain C residue 1179 ASP Chi-restraints excluded: chain D residue 1375 ASP Chi-restraints excluded: chain D residue 1554 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 63 optimal weight: 2.9990 chunk 1 optimal weight: 2.9990 chunk 82 optimal weight: 2.9990 chunk 45 optimal weight: 1.9990 chunk 94 optimal weight: 0.9980 chunk 76 optimal weight: 2.9990 chunk 0 optimal weight: 2.9990 chunk 56 optimal weight: 0.7980 chunk 99 optimal weight: 1.9990 chunk 28 optimal weight: 0.0010 chunk 37 optimal weight: 0.7980 overall best weight: 0.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D1419 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7758 moved from start: 0.4424 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 9746 Z= 0.155 Angle : 0.467 9.663 13074 Z= 0.251 Chirality : 0.032 0.152 1472 Planarity : 0.002 0.033 1643 Dihedral : 3.794 37.436 1228 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 4.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Rotamer: Outliers : 0.55 % Allowed : 8.64 % Favored : 90.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: 3.10 (0.25), residues: 1136 helix: 2.52 (0.17), residues: 901 sheet: None (None), residues: 0 loop : 0.20 (0.41), residues: 235 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS B 814 PHE 0.012 0.001 PHE D1496 TYR 0.011 0.001 TYR D1347 ARG 0.002 0.000 ARG A 577 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 85 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 79 time to evaluate : 1.670 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LEU cc_start: 0.9002 (mt) cc_final: 0.8777 (tt) REVERT: A 497 LYS cc_start: 0.8918 (tttt) cc_final: 0.8638 (tptp) REVERT: B 846 ASP cc_start: 0.7481 (m-30) cc_final: 0.7000 (m-30) REVERT: B 852 PHE cc_start: 0.7512 (m-80) cc_final: 0.7174 (t80) REVERT: B 866 ASP cc_start: 0.8228 (t0) cc_final: 0.7730 (t0) REVERT: C 1016 ASP cc_start: 0.8204 (m-30) cc_final: 0.7228 (t70) REVERT: C 1071 LYS cc_start: 0.7525 (mtpt) cc_final: 0.7169 (ttpt) REVERT: D 1339 PHE cc_start: 0.5524 (m-80) cc_final: 0.5240 (m-80) outliers start: 6 outliers final: 4 residues processed: 84 average time/residue: 0.4803 time to fit residues: 58.2465 Evaluate side-chains 76 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 72 time to evaluate : 1.643 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 SER Chi-restraints excluded: chain C residue 1143 LYS Chi-restraints excluded: chain C residue 1182 LEU Chi-restraints excluded: chain D residue 1375 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 100 optimal weight: 0.1980 chunk 21 optimal weight: 0.8980 chunk 65 optimal weight: 0.9990 chunk 27 optimal weight: 4.9990 chunk 111 optimal weight: 2.9990 chunk 92 optimal weight: 1.9990 chunk 51 optimal weight: 2.9990 chunk 9 optimal weight: 0.9990 chunk 36 optimal weight: 3.9990 chunk 58 optimal weight: 2.9990 chunk 107 optimal weight: 2.9990 overall best weight: 1.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7772 moved from start: 0.4664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 9746 Z= 0.167 Angle : 0.456 4.579 13074 Z= 0.249 Chirality : 0.032 0.130 1472 Planarity : 0.003 0.032 1643 Dihedral : 3.628 26.942 1228 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 0.73 % Allowed : 8.64 % Favored : 90.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 3.30 (0.25), residues: 1136 helix: 2.66 (0.17), residues: 902 sheet: None (None), residues: 0 loop : 0.25 (0.42), residues: 234 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS B 814 PHE 0.012 0.001 PHE D1496 TYR 0.012 0.001 TYR D1347 ARG 0.002 0.000 ARG A 577 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 85 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 77 time to evaluate : 1.814 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LEU cc_start: 0.9014 (mt) cc_final: 0.8765 (tt) REVERT: A 497 LYS cc_start: 0.8895 (tttt) cc_final: 0.8615 (tptp) REVERT: B 846 ASP cc_start: 0.7545 (m-30) cc_final: 0.7055 (m-30) REVERT: B 852 PHE cc_start: 0.7488 (m-80) cc_final: 0.7136 (t80) REVERT: B 866 ASP cc_start: 0.8247 (t0) cc_final: 0.8028 (t0) REVERT: B 881 GLN cc_start: 0.8697 (tt0) cc_final: 0.8467 (tt0) REVERT: C 1016 ASP cc_start: 0.8176 (m-30) cc_final: 0.7254 (t70) REVERT: D 1339 PHE cc_start: 0.5505 (m-80) cc_final: 0.5236 (m-80) outliers start: 8 outliers final: 6 residues processed: 85 average time/residue: 0.4518 time to fit residues: 56.7971 Evaluate side-chains 78 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 72 time to evaluate : 1.679 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 SER Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain C residue 1143 LYS Chi-restraints excluded: chain C residue 1179 ASP Chi-restraints excluded: chain C residue 1182 LEU Chi-restraints excluded: chain D residue 1375 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 12 optimal weight: 3.9990 chunk 63 optimal weight: 0.5980 chunk 81 optimal weight: 1.9990 chunk 62 optimal weight: 0.9980 chunk 93 optimal weight: 4.9990 chunk 110 optimal weight: 2.9990 chunk 69 optimal weight: 2.9990 chunk 67 optimal weight: 3.9990 chunk 51 optimal weight: 0.9980 chunk 68 optimal weight: 0.9990 chunk 44 optimal weight: 0.9980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 329 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7770 moved from start: 0.4775 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 9746 Z= 0.150 Angle : 0.438 5.672 13074 Z= 0.239 Chirality : 0.031 0.130 1472 Planarity : 0.003 0.031 1643 Dihedral : 3.536 24.802 1228 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 4.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.23 % Favored : 98.77 % Rotamer: Outliers : 0.55 % Allowed : 9.00 % Favored : 90.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 3.57 (0.25), residues: 1136 helix: 2.85 (0.17), residues: 901 sheet: None (None), residues: 0 loop : 0.38 (0.42), residues: 235 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS B 814 PHE 0.010 0.001 PHE D1496 TYR 0.010 0.001 TYR D1347 ARG 0.002 0.000 ARG A 577 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 84 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 78 time to evaluate : 1.737 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LEU cc_start: 0.9012 (mt) cc_final: 0.8768 (tt) REVERT: A 451 MET cc_start: 0.7874 (ttm) cc_final: 0.7378 (ttt) REVERT: A 497 LYS cc_start: 0.8886 (tttt) cc_final: 0.8614 (tptp) REVERT: B 846 ASP cc_start: 0.7585 (m-30) cc_final: 0.7159 (m-30) REVERT: B 852 PHE cc_start: 0.7484 (m-80) cc_final: 0.7138 (t80) REVERT: B 866 ASP cc_start: 0.8234 (t0) cc_final: 0.8014 (t0) REVERT: C 1016 ASP cc_start: 0.8131 (m-30) cc_final: 0.7232 (t70) REVERT: D 1339 PHE cc_start: 0.5551 (m-80) cc_final: 0.5271 (m-80) outliers start: 6 outliers final: 5 residues processed: 84 average time/residue: 0.4595 time to fit residues: 56.6556 Evaluate side-chains 76 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 71 time to evaluate : 1.685 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 SER Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain C residue 1143 LYS Chi-restraints excluded: chain C residue 1182 LEU Chi-restraints excluded: chain D residue 1375 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 66 optimal weight: 0.6980 chunk 33 optimal weight: 0.5980 chunk 21 optimal weight: 0.9990 chunk 70 optimal weight: 0.7980 chunk 75 optimal weight: 1.9990 chunk 54 optimal weight: 0.3980 chunk 10 optimal weight: 5.9990 chunk 87 optimal weight: 2.9990 chunk 100 optimal weight: 0.7980 chunk 106 optimal weight: 1.9990 chunk 96 optimal weight: 0.7980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7763 moved from start: 0.4908 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 9746 Z= 0.136 Angle : 0.433 5.462 13074 Z= 0.235 Chirality : 0.031 0.129 1472 Planarity : 0.003 0.031 1643 Dihedral : 3.505 22.900 1228 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 3.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.23 % Favored : 98.77 % Rotamer: Outliers : 0.36 % Allowed : 9.64 % Favored : 90.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 3.79 (0.25), residues: 1136 helix: 3.02 (0.17), residues: 900 sheet: None (None), residues: 0 loop : 0.38 (0.42), residues: 236 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS B 814 PHE 0.010 0.001 PHE D1496 TYR 0.019 0.001 TYR C1216 ARG 0.001 0.000 ARG D1384 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 78 time to evaluate : 1.873 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LEU cc_start: 0.9005 (mt) cc_final: 0.8763 (tt) REVERT: A 451 MET cc_start: 0.7973 (ttm) cc_final: 0.7487 (ttt) REVERT: B 846 ASP cc_start: 0.7615 (m-30) cc_final: 0.7189 (m-30) REVERT: B 852 PHE cc_start: 0.7467 (m-80) cc_final: 0.7128 (t80) REVERT: C 1016 ASP cc_start: 0.8115 (m-30) cc_final: 0.7256 (t70) REVERT: D 1339 PHE cc_start: 0.5570 (m-80) cc_final: 0.5287 (m-80) outliers start: 4 outliers final: 3 residues processed: 82 average time/residue: 0.4488 time to fit residues: 54.4323 Evaluate side-chains 76 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 73 time to evaluate : 1.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 SER Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain C residue 1143 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 103 optimal weight: 1.9990 chunk 106 optimal weight: 0.9980 chunk 62 optimal weight: 1.9990 chunk 44 optimal weight: 2.9990 chunk 81 optimal weight: 0.0870 chunk 31 optimal weight: 3.9990 chunk 93 optimal weight: 1.9990 chunk 97 optimal weight: 2.9990 chunk 102 optimal weight: 0.9990 chunk 67 optimal weight: 3.9990 chunk 109 optimal weight: 4.9990 overall best weight: 1.2164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 981 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7789 moved from start: 0.5026 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 9746 Z= 0.185 Angle : 0.458 9.760 13074 Z= 0.249 Chirality : 0.032 0.169 1472 Planarity : 0.003 0.030 1643 Dihedral : 3.492 22.170 1228 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 0.64 % Allowed : 9.73 % Favored : 89.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 3.74 (0.25), residues: 1136 helix: 3.00 (0.17), residues: 900 sheet: None (None), residues: 0 loop : 0.32 (0.41), residues: 236 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS B 814 PHE 0.015 0.001 PHE A 534 TYR 0.011 0.001 TYR B 865 ARG 0.002 0.000 ARG A 577 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 81 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 74 time to evaluate : 1.485 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LEU cc_start: 0.9059 (mt) cc_final: 0.8801 (tt) REVERT: A 451 MET cc_start: 0.8125 (ttm) cc_final: 0.7294 (ttp) REVERT: B 846 ASP cc_start: 0.7647 (m-30) cc_final: 0.7218 (m-30) REVERT: B 852 PHE cc_start: 0.7541 (m-80) cc_final: 0.7222 (t80) REVERT: C 1016 ASP cc_start: 0.8198 (m-30) cc_final: 0.7376 (t70) REVERT: D 1339 PHE cc_start: 0.5647 (m-80) cc_final: 0.5306 (m-80) outliers start: 7 outliers final: 7 residues processed: 81 average time/residue: 0.4646 time to fit residues: 55.3770 Evaluate side-chains 78 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 71 time to evaluate : 1.676 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 SER Chi-restraints excluded: chain A residue 329 ASN Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain C residue 981 ASN Chi-restraints excluded: chain C residue 1143 LYS Chi-restraints excluded: chain C residue 1182 LEU Chi-restraints excluded: chain D residue 1375 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 66 optimal weight: 0.9990 chunk 51 optimal weight: 0.6980 chunk 75 optimal weight: 0.6980 chunk 114 optimal weight: 2.9990 chunk 105 optimal weight: 0.9980 chunk 91 optimal weight: 2.9990 chunk 9 optimal weight: 2.9990 chunk 70 optimal weight: 0.8980 chunk 55 optimal weight: 0.9980 chunk 72 optimal weight: 0.4980 chunk 97 optimal weight: 0.5980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 167 ASN C 981 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7788 moved from start: 0.5075 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.205 9746 Z= 0.218 Angle : 0.788 59.196 13074 Z= 0.477 Chirality : 0.031 0.152 1472 Planarity : 0.003 0.030 1643 Dihedral : 3.515 22.125 1228 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 4.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 0.55 % Allowed : 9.91 % Favored : 89.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 3.73 (0.25), residues: 1136 helix: 3.00 (0.17), residues: 900 sheet: None (None), residues: 0 loop : 0.26 (0.41), residues: 236 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS B 814 PHE 0.015 0.001 PHE A 534 TYR 0.010 0.001 TYR B 865 ARG 0.002 0.000 ARG A 577 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2272 Ramachandran restraints generated. 1136 Oldfield, 0 Emsley, 1136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 72 time to evaluate : 1.654 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 163 PHE cc_start: 0.8825 (t80) cc_final: 0.8531 (t80) REVERT: A 383 LEU cc_start: 0.9058 (mt) cc_final: 0.8800 (tt) REVERT: A 451 MET cc_start: 0.8124 (ttm) cc_final: 0.7293 (ttp) REVERT: B 846 ASP cc_start: 0.7640 (m-30) cc_final: 0.7199 (m-30) REVERT: B 852 PHE cc_start: 0.7538 (m-80) cc_final: 0.7219 (t80) REVERT: C 1016 ASP cc_start: 0.8196 (m-30) cc_final: 0.7375 (t70) REVERT: D 1339 PHE cc_start: 0.5646 (m-80) cc_final: 0.5305 (m-80) outliers start: 6 outliers final: 6 residues processed: 78 average time/residue: 0.4553 time to fit residues: 52.3690 Evaluate side-chains 77 residues out of total 1100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 71 time to evaluate : 1.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 SER Chi-restraints excluded: chain A residue 329 ASN Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain C residue 1143 LYS Chi-restraints excluded: chain C residue 1182 LEU Chi-restraints excluded: chain D residue 1375 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 27 optimal weight: 3.9990 chunk 84 optimal weight: 1.9990 chunk 13 optimal weight: 0.8980 chunk 25 optimal weight: 0.8980 chunk 91 optimal weight: 2.9990 chunk 38 optimal weight: 3.9990 chunk 93 optimal weight: 0.0670 chunk 11 optimal weight: 0.8980 chunk 16 optimal weight: 7.9990 chunk 80 optimal weight: 0.9990 chunk 5 optimal weight: 0.9990 overall best weight: 0.7520 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.079663 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3404 r_free = 0.3404 target = 0.064192 restraints weight = 105869.143| |-----------------------------------------------------------------------------| r_work (start): 0.3391 rms_B_bonded: 3.88 r_work: 0.3252 rms_B_bonded: 4.30 restraints_weight: 0.5000 r_work (final): 0.3252 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7895 moved from start: 0.5070 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.205 9746 Z= 0.218 Angle : 0.788 59.200 13074 Z= 0.477 Chirality : 0.031 0.152 1472 Planarity : 0.003 0.030 1643 Dihedral : 3.515 22.125 1228 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 4.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 0.55 % Allowed : 9.91 % Favored : 89.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 3.73 (0.25), residues: 1136 helix: 3.00 (0.17), residues: 900 sheet: None (None), residues: 0 loop : 0.26 (0.41), residues: 236 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS B 814 PHE 0.015 0.001 PHE A 534 TYR 0.010 0.001 TYR B 865 ARG 0.002 0.000 ARG A 577 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4064.44 seconds wall clock time: 73 minutes 33.60 seconds (4413.60 seconds total)