Starting phenix.real_space_refine on Tue Aug 26 23:32:10 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jh3_36252/08_2025/8jh3_36252_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jh3_36252/08_2025/8jh3_36252.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8jh3_36252/08_2025/8jh3_36252_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jh3_36252/08_2025/8jh3_36252_neut.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8jh3_36252/08_2025/8jh3_36252.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jh3_36252/08_2025/8jh3_36252.map" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.002 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 8 6.06 5 P 312 5.49 5 Mg 1 5.21 5 S 200 5.16 5 C 26369 2.51 5 N 7718 2.21 5 O 8808 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 337 residue(s): 0.06s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 43416 Number of models: 1 Model: "" Number of chains: 29 Chain: "A" Number of atoms: 11120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1412, 11120 Classifications: {'peptide': 1412} Link IDs: {'PCIS': 3, 'PTRANS': 65, 'TRANS': 1343} Chain breaks: 5 Chain: "B" Number of atoms: 9210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1155, 9210 Classifications: {'peptide': 1155} Link IDs: {'PTRANS': 52, 'TRANS': 1102} Chain breaks: 5 Chain: "C" Number of atoms: 2098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2098 Classifications: {'peptide': 263} Link IDs: {'CIS': 1, 'PTRANS': 12, 'TRANS': 249} Chain: "D" Number of atoms: 1314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1314 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 4, 'TRANS': 163} Chain breaks: 2 Chain: "E" Number of atoms: 1740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1740 Classifications: {'peptide': 213} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 202} Chain: "F" Number of atoms: 677 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 677 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 5, 'TRANS': 78} Chain: "G" Number of atoms: 1324 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1324 Classifications: {'peptide': 171} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 160} Chain: "H" Number of atoms: 1052 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1052 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 4, 'TRANS': 128} Chain breaks: 1 Chain: "I" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 917 Classifications: {'peptide': 111} Link IDs: {'PTRANS': 5, 'TRANS': 105} Chain: "J" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 545 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 2, 'TRANS': 63} Chain: "K" Number of atoms: 932 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 932 Classifications: {'peptide': 113} Link IDs: {'PTRANS': 8, 'TRANS': 104} Chain: "L" Number of atoms: 359 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 359 Classifications: {'peptide': 45} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 43} Chain: "N" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 2897 Classifications: {'DNA': 141} Link IDs: {'rna3p': 140} Chain breaks: 1 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 281 Classifications: {'RNA': 13} Modifications used: {'rna3p_pur': 7, 'rna3p_pyr': 6} Link IDs: {'rna3p': 12} Chain: "T" Number of atoms: 3243 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 3243 Classifications: {'DNA': 159} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 158} Chain: "a" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 779 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 3, 'TRANS': 91} Chain: "b" Number of atoms: 614 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 614 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 1, 'TRANS': 75} Chain: "c" Number of atoms: 815 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 815 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 5, 'TRANS': 100} Chain: "d" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 720 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 2, 'TRANS': 89} Chain: "e" Number of atoms: 746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 746 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 2, 'TRANS': 89} Chain: "f" Number of atoms: 619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 619 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 76} Chain: "g" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 720 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 4, 'TRANS': 88} Chain: "h" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 2, 'TRANS': 85} Chain: "A" 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} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 527 SG CYS A 67 87.465 57.565 118.205 1.00 56.61 S ATOM 549 SG CYS A 70 90.752 57.042 120.042 1.00 49.09 S ATOM 594 SG CYS A 77 88.770 60.271 120.638 1.00 40.91 S ATOM 829 SG CYS A 107 100.420 86.727 81.557 1.00 95.18 S ATOM 851 SG CYS A 110 102.076 83.418 80.890 1.00 92.30 S ATOM 1157 SG CYS A 148 103.910 86.579 80.056 1.00102.85 S ATOM 1245 SG CYS A 168 100.954 85.595 77.911 1.00 90.43 S ATOM 19862 SG CYS B1163 104.008 61.398 110.969 1.00 50.40 S ATOM 19880 SG CYS B1166 101.900 64.373 109.787 1.00 53.42 S ATOM 20003 SG CYS B1182 100.620 60.867 109.662 1.00 71.56 S ATOM 20026 SG CYS B1185 103.342 61.989 107.184 1.00 76.29 S ATOM 20971 SG CYS C 85 76.115 63.802 186.119 1.00 93.30 S ATOM 20984 SG CYS C 87 74.405 63.510 182.932 1.00103.14 S ATOM 21019 SG CYS C 91 72.625 63.935 186.449 1.00 86.34 S ATOM 21042 SG CYS C 94 74.289 66.959 184.597 1.00 63.81 S ATOM 29128 SG CYS I 75 78.116 159.754 135.942 1.00108.75 S ATOM 29150 SG CYS I 78 74.697 161.152 137.064 1.00110.02 S ATOM 29366 SG CYS I 103 75.507 157.276 137.005 1.00 98.40 S ATOM 29388 SG CYS I 106 75.249 159.521 133.822 1.00105.79 S ATOM 28580 SG CYS I 7 71.221 146.989 91.450 1.00111.89 S ATOM 28766 SG CYS I 29 73.463 144.283 89.467 1.00110.40 S ATOM 28791 SG CYS I 32 71.682 146.030 88.223 1.00117.22 S ATOM 29507 SG CYS J 7 75.595 98.565 178.630 1.00 20.33 S ATOM 29530 SG CYS J 10 77.465 97.811 181.870 1.00 17.54 S ATOM 29806 SG CYS J 44 77.920 101.193 180.013 1.00 28.16 S ATOM 29812 SG CYS J 45 74.840 100.231 182.077 1.00 21.10 S ATOM 30974 SG CYS L 33 43.878 80.128 153.115 1.00 71.01 S ATOM 30989 SG CYS L 36 40.628 79.742 155.016 1.00 85.31 S ATOM 31099 SG CYS L 50 41.846 77.092 152.392 1.00 79.56 S ATOM 31123 SG CYS L 53 40.544 80.540 151.379 1.00 90.45 S Time building chain proxies: 8.36, per 1000 atoms: 0.19 Number of scatterers: 43416 At special positions: 0 Unit cell: (172.78, 173.84, 219.42, 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 8 29.99 S 200 16.00 P 312 15.00 Mg 1 11.99 O 8808 8.00 N 7718 7.00 C 26369 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: 3.38 Conformation dependent library (CDL) restraints added in 1.3 seconds Enol-peptide restraints added in 953.7 nanoseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1801 " pdb="ZN ZN A1801 " - pdb=" NE2 HIS A 80 " pdb="ZN ZN A1801 " - pdb=" SG CYS A 70 " pdb="ZN ZN A1801 " - pdb=" SG CYS A 67 " pdb="ZN ZN A1801 " - pdb=" SG CYS A 77 " pdb=" ZN A1802 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 148 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 107 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 110 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 168 " pdb=" ZN B1301 " pdb="ZN ZN B1301 " - pdb=" SG CYS B1182 " pdb="ZN ZN B1301 " - pdb=" SG CYS B1166 " pdb="ZN ZN B1301 " - pdb=" SG CYS B1163 " pdb="ZN ZN B1301 " - pdb=" SG CYS B1185 " pdb=" ZN C 401 " pdb="ZN ZN C 401 " - pdb=" SG CYS C 87 " pdb="ZN ZN C 401 " - pdb=" SG CYS C 94 " pdb="ZN ZN C 401 " - pdb=" SG CYS C 85 " pdb="ZN ZN C 401 " - pdb=" SG CYS C 91 " pdb=" ZN I 201 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 75 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 106 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 78 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 103 " pdb=" ZN I 202 " pdb="ZN ZN I 202 " - pdb=" SG CYS I 7 " pdb="ZN ZN I 202 " - pdb=" SG CYS I 29 " pdb="ZN ZN I 202 " - pdb=" SG CYS I 32 " pdb=" ZN J 101 " pdb="ZN ZN J 101 " - pdb=" SG CYS J 10 " pdb="ZN ZN J 101 " - pdb=" SG CYS J 45 " pdb="ZN ZN J 101 " - pdb=" SG CYS J 44 " pdb="ZN ZN J 101 " - pdb=" SG CYS J 7 " pdb=" ZN L 101 " pdb="ZN ZN L 101 " - pdb=" SG CYS L 53 " pdb="ZN ZN L 101 " - pdb=" SG CYS L 36 " pdb="ZN ZN L 101 " - pdb=" SG CYS L 33 " pdb="ZN ZN L 101 " - pdb=" SG CYS L 50 " Number of angles added : 39 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8718 Finding SS restraints... Secondary structure from input PDB file: 179 helices and 56 sheets defined 44.1% alpha, 16.0% beta 131 base pairs and 228 stacking pairs defined. Time for finding SS restraints: 4.96 Creating SS restraints... Processing helix chain 'A' and resid 23 through 31 Processing helix chain 'A' and resid 55 through 59 Processing helix chain 'A' and resid 95 through 106 Processing helix chain 'A' and resid 119 through 126 Processing helix chain 'A' and resid 130 through 143 removed outlier: 4.042A pdb=" N LEU A 141 " --> pdb=" O ALA A 137 " (cutoff:3.500A) Processing helix chain 'A' and resid 204 through 214 removed outlier: 3.864A pdb=" N HIS A 214 " --> pdb=" O ASN A 210 " (cutoff:3.500A) Processing helix chain 'A' and resid 216 through 224 removed outlier: 3.522A pdb=" N GLY A 224 " --> pdb=" O CYS A 220 " (cutoff:3.500A) Processing helix chain 'A' and resid 231 through 234 Processing helix chain 'A' and resid 244 through 248 Processing helix chain 'A' and resid 261 through 278 Processing helix chain 'A' and resid 289 through 306 removed outlier: 3.534A pdb=" N MET A 305 " --> pdb=" O VAL A 301 " (cutoff:3.500A) Processing helix chain 'A' and resid 325 through 331 Processing helix chain 'A' and resid 335 through 341 removed outlier: 3.503A pdb=" N LEU A 341 " --> pdb=" O LEU A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 375 Processing helix chain 'A' and resid 385 through 396 Processing helix chain 'A' and resid 421 through 425 removed outlier: 3.989A pdb=" N ILE A 425 " --> pdb=" O ALA A 422 " (cutoff:3.500A) Processing helix chain 'A' and resid 452 through 454 No H-bonds generated for 'chain 'A' and resid 452 through 454' Processing helix chain 'A' and resid 475 through 480 removed outlier: 3.609A pdb=" N TYR A 479 " --> pdb=" O VAL A 475 " (cutoff:3.500A) Processing helix chain 'A' and resid 495 through 506 Processing helix chain 'A' and resid 507 through 512 removed outlier: 3.680A pdb=" N ILE A 512 " --> pdb=" O PRO A 509 " (cutoff:3.500A) Processing helix chain 'A' and resid 526 through 536 Processing helix chain 'A' and resid 543 through 554 removed outlier: 3.504A pdb=" N VAL A 554 " --> pdb=" O MET A 550 " (cutoff:3.500A) Processing helix chain 'A' and resid 575 through 583 removed outlier: 3.756A pdb=" N ALA A 582 " --> pdb=" O LEU A 578 " (cutoff:3.500A) Processing helix chain 'A' and resid 619 through 624 Processing helix chain 'A' and resid 629 through 639 Processing helix chain 'A' and resid 639 through 662 removed outlier: 3.540A pdb=" N PHE A 647 " --> pdb=" O CYS A 643 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLY A 648 " --> pdb=" O ALA A 644 " (cutoff:3.500A) Processing helix chain 'A' and resid 666 through 671 Processing helix chain 'A' and resid 673 through 700 Processing helix chain 'A' and resid 710 through 738 removed outlier: 3.528A pdb=" N LEU A 738 " --> pdb=" O ALA A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 742 through 751 Processing helix chain 'A' and resid 755 through 764 Processing helix chain 'A' and resid 810 through 847 removed outlier: 4.146A pdb=" N THR A 832 " --> pdb=" O THR A 828 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ALA A 833 " --> pdb=" O ALA A 829 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLU A 834 " --> pdb=" O VAL A 830 " (cutoff:3.500A) Processing helix chain 'A' and resid 868 through 872 Processing helix chain 'A' and resid 890 through 899 Processing helix chain 'A' and resid 910 through 914 removed outlier: 3.663A pdb=" N ILE A 914 " --> pdb=" O PRO A 911 " (cutoff:3.500A) Processing helix chain 'A' and resid 916 through 921 removed outlier: 3.993A pdb=" N LEU A 921 " --> pdb=" O ALA A 917 " (cutoff:3.500A) Processing helix chain 'A' and resid 926 through 947 Processing helix chain 'A' and resid 962 through 974 Processing helix chain 'A' and resid 984 through 997 Processing helix chain 'A' and resid 1006 through 1017 Processing helix chain 'A' and resid 1017 through 1028 Processing helix chain 'A' and resid 1029 through 1036 Processing helix chain 'A' and resid 1040 through 1058 Processing helix chain 'A' and resid 1065 through 1079 Proline residue: A1077 - end of helix Processing helix chain 'A' and resid 1098 through 1108 removed outlier: 3.935A pdb=" N ARG A1102 " --> pdb=" O LEU A1098 " (cutoff:3.500A) Processing helix chain 'A' and resid 1123 through 1129 removed outlier: 3.786A pdb=" N ASP A1129 " --> pdb=" O GLU A1125 " (cutoff:3.500A) Processing helix chain 'A' and resid 1129 through 1141 removed outlier: 3.631A pdb=" N ALA A1133 " --> pdb=" O ASP A1129 " (cutoff:3.500A) Processing helix chain 'A' and resid 1168 through 1175 Processing helix chain 'A' and resid 1200 through 1207 removed outlier: 3.626A pdb=" N MET A1204 " --> pdb=" O ASP A1200 " (cutoff:3.500A) Processing helix chain 'A' and resid 1210 through 1222 removed outlier: 3.635A pdb=" N VAL A1214 " --> pdb=" O THR A1210 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL A1221 " --> pdb=" O LYS A1217 " (cutoff:3.500A) Processing helix chain 'A' and resid 1261 through 1274 Processing helix chain 'A' and resid 1315 through 1322 Processing helix chain 'A' and resid 1334 through 1343 Processing helix chain 'A' and resid 1343 through 1361 Processing helix chain 'A' and resid 1367 through 1379 removed outlier: 4.070A pdb=" N MET A1371 " --> pdb=" O ASN A1367 " (cutoff:3.500A) Processing helix chain 'A' and resid 1388 through 1393 Processing helix chain 'A' and resid 1398 through 1406 removed outlier: 3.521A pdb=" N ARG A1402 " --> pdb=" O GLY A1398 " (cutoff:3.500A) Processing helix chain 'A' and resid 1407 through 1419 Processing helix chain 'A' and resid 1426 through 1433 removed outlier: 3.973A pdb=" N ASN A1430 " --> pdb=" O GLY A1426 " (cutoff:3.500A) Processing helix chain 'A' and resid 1439 through 1442 Processing helix chain 'A' and resid 1452 through 1456 Processing helix chain 'A' and resid 1457 through 1461 removed outlier: 3.963A pdb=" N ALA A1461 " --> pdb=" O ALA A1458 " (cutoff:3.500A) Processing helix chain 'B' and resid 13 through 29 Processing helix chain 'B' and resid 31 through 51 removed outlier: 5.568A pdb=" N ILE B 46 " --> pdb=" O MET B 42 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N GLN B 47 " --> pdb=" O GLU B 43 " (cutoff:3.500A) Processing helix chain 'B' and resid 100 through 107 Processing helix chain 'B' and resid 176 through 183 Processing helix chain 'B' and resid 273 through 282 Processing helix chain 'B' and resid 285 through 294 Processing helix chain 'B' and resid 300 through 306 Processing helix chain 'B' and resid 306 through 313 Processing helix chain 'B' and resid 318 through 328 removed outlier: 3.721A pdb=" N ALA B 322 " --> pdb=" O ASP B 318 " (cutoff:3.500A) Processing helix chain 'B' and resid 337 through 351 removed outlier: 3.772A pdb=" N GLN B 343 " --> pdb=" O GLU B 339 " (cutoff:3.500A) Processing helix chain 'B' and resid 363 through 383 removed outlier: 3.867A pdb=" N LYS B 367 " --> pdb=" O PHE B 363 " (cutoff:3.500A) Processing helix chain 'B' and resid 393 through 395 No H-bonds generated for 'chain 'B' and resid 393 through 395' Processing helix chain 'B' and resid 401 through 431 removed outlier: 4.079A pdb=" N ARG B 427 " --> pdb=" O ARG B 423 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE B 429 " --> pdb=" O MET B 425 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU B 430 " --> pdb=" O GLN B 426 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR B 431 " --> pdb=" O ARG B 427 " (cutoff:3.500A) Processing helix chain 'B' and resid 443 through 457 removed outlier: 3.636A pdb=" N THR B 447 " --> pdb=" O SER B 443 " (cutoff:3.500A) Processing helix chain 'B' and resid 461 through 465 Processing helix chain 'B' and resid 480 through 488 Processing helix chain 'B' and resid 508 through 512 Processing helix chain 'B' and resid 522 through 526 removed outlier: 4.311A pdb=" N ALA B 525 " --> pdb=" O GLU B 522 " (cutoff:3.500A) Processing helix chain 'B' and resid 544 through 555 Processing helix chain 'B' and resid 558 through 562 removed outlier: 3.687A pdb=" N TYR B 562 " --> pdb=" O LEU B 559 " (cutoff:3.500A) Processing helix chain 'B' and resid 585 through 599 removed outlier: 3.904A pdb=" N LEU B 589 " --> pdb=" O ASP B 585 " (cutoff:3.500A) Processing helix chain 'B' and resid 648 through 658 removed outlier: 3.572A pdb=" N ILE B 652 " --> pdb=" O THR B 648 " (cutoff:3.500A) Processing helix chain 'B' and resid 677 through 684 Processing helix chain 'B' and resid 692 through 696 removed outlier: 3.651A pdb=" N GLU B 696 " --> pdb=" O GLY B 692 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 692 through 696' Processing helix chain 'B' and resid 703 through 708 removed outlier: 3.576A pdb=" N LEU B 707 " --> pdb=" O PRO B 704 " (cutoff:3.500A) Processing helix chain 'B' and resid 744 through 749 Processing helix chain 'B' and resid 752 through 756 Processing helix chain 'B' and resid 758 through 762 Processing helix chain 'B' and resid 763 through 774 removed outlier: 3.654A pdb=" N ASN B 767 " --> pdb=" O GLN B 763 " (cutoff:3.500A) Processing helix chain 'B' and resid 775 through 777 No H-bonds generated for 'chain 'B' and resid 775 through 777' Processing helix chain 'B' and resid 808 through 813 Processing helix chain 'B' and resid 843 through 848 Processing helix chain 'B' and resid 1013 through 1017 Processing helix chain 'B' and resid 1022 through 1039 removed outlier: 3.944A pdb=" N LEU B1026 " --> pdb=" O THR B1022 " (cutoff:3.500A) Processing helix chain 'B' and resid 1051 through 1062 removed outlier: 3.532A pdb=" N VAL B1055 " --> pdb=" O THR B1051 " (cutoff:3.500A) Processing helix chain 'B' and resid 1098 through 1102 Processing helix chain 'B' and resid 1131 through 1142 Processing helix chain 'B' and resid 1143 through 1152 Processing helix chain 'B' and resid 1198 through 1210 Processing helix chain 'C' and resid 25 through 39 Processing helix chain 'C' and resid 58 through 68 Processing helix chain 'C' and resid 75 through 79 Processing helix chain 'C' and resid 116 through 118 No H-bonds generated for 'chain 'C' and resid 116 through 118' Processing helix chain 'C' and resid 167 through 171 Processing helix chain 'C' and resid 206 through 210 Processing helix chain 'C' and resid 239 through 264 Processing helix chain 'D' and resid 24 through 28 removed outlier: 3.727A pdb=" N LEU D 28 " --> pdb=" O ALA D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 52 through 72 Processing helix chain 'D' and resid 85 through 90 Processing helix chain 'D' and resid 91 through 93 No H-bonds generated for 'chain 'D' and resid 91 through 93' Processing helix chain 'D' and resid 95 through 111 Processing helix chain 'D' and resid 117 through 129 removed outlier: 3.710A pdb=" N CYS D 121 " --> pdb=" O ASP D 117 " (cutoff:3.500A) Processing helix chain 'D' and resid 138 through 148 Processing helix chain 'D' and resid 152 through 160 removed outlier: 3.742A pdb=" N ALA D 156 " --> pdb=" O ASP D 152 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 167 removed outlier: 3.940A pdb=" N LYS D 166 " --> pdb=" O LEU D 163 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS D 167 " --> pdb=" O ALA D 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 163 through 167' Processing helix chain 'D' and resid 170 through 182 Processing helix chain 'E' and resid 3 through 26 Processing helix chain 'E' and resid 30 through 35 removed outlier: 3.617A pdb=" N ASP E 35 " --> pdb=" O GLN E 31 " (cutoff:3.500A) Processing helix chain 'E' and resid 37 through 46 Processing helix chain 'E' and resid 64 through 71 Processing helix chain 'E' and resid 88 through 102 Processing helix chain 'E' and resid 116 through 121 Processing helix chain 'E' and resid 136 through 140 Processing helix chain 'E' and resid 142 through 146 Processing helix chain 'E' and resid 156 through 167 Processing helix chain 'E' and resid 170 through 174 Processing helix chain 'E' and resid 181 through 188 Processing helix chain 'F' and resid 86 through 102 Processing helix chain 'F' and resid 116 through 127 Processing helix chain 'G' and resid 14 through 18 Processing helix chain 'G' and resid 21 through 35 Processing helix chain 'G' and resid 50 through 54 removed outlier: 3.604A pdb=" N ILE G 54 " --> pdb=" O GLY G 51 " (cutoff:3.500A) Processing helix chain 'G' and resid 113 through 115 No H-bonds generated for 'chain 'G' and resid 113 through 115' Processing helix chain 'H' and resid 87 through 92 removed outlier: 3.587A pdb=" N ASP H 91 " --> pdb=" O LEU H 88 " (cutoff:3.500A) Processing helix chain 'H' and resid 127 through 132 Processing helix chain 'H' and resid 133 through 135 No H-bonds generated for 'chain 'H' and resid 133 through 135' Processing helix chain 'I' and resid 59 through 65 removed outlier: 4.079A pdb=" N GLY I 63 " --> pdb=" O ASP I 60 " (cutoff:3.500A) Processing helix chain 'J' and resid 17 through 27 Processing helix chain 'J' and resid 30 through 38 Processing helix chain 'J' and resid 42 through 51 removed outlier: 3.556A pdb=" N VAL J 49 " --> pdb=" O CYS J 45 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 60 Processing helix chain 'K' and resid 39 through 51 removed outlier: 3.782A pdb=" N LEU K 45 " --> pdb=" O THR K 41 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 113 Processing helix chain 'a' and resid 45 through 56 Processing helix chain 'a' and resid 63 through 77 removed outlier: 3.607A pdb=" N ASP a 77 " --> pdb=" O GLU a 73 " (cutoff:3.500A) Processing helix chain 'a' and resid 85 through 114 Processing helix chain 'a' and resid 120 through 132 Processing helix chain 'b' and resid 25 through 29 Processing helix chain 'b' and resid 30 through 41 Processing helix chain 'b' and resid 49 through 76 removed outlier: 3.501A pdb=" N GLU b 53 " --> pdb=" O LEU b 49 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASP b 68 " --> pdb=" O ASN b 64 " (cutoff:3.500A) Processing helix chain 'b' and resid 82 through 93 Processing helix chain 'c' and resid 16 through 22 Processing helix chain 'c' and resid 26 through 37 Processing helix chain 'c' and resid 45 through 73 removed outlier: 3.638A pdb=" N VAL c 49 " --> pdb=" O ALA c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 79 through 89 Processing helix chain 'c' and resid 90 through 97 Processing helix chain 'd' and resid 37 through 49 Processing helix chain 'd' and resid 55 through 84 Processing helix chain 'd' and resid 90 through 102 Processing helix chain 'd' and resid 103 through 123 Processing helix chain 'e' and resid 44 through 57 Processing helix chain 'e' and resid 63 through 77 Processing helix chain 'e' and resid 85 through 114 Processing helix chain 'e' and resid 120 through 131 Processing helix chain 'f' and resid 25 through 29 Processing helix chain 'f' and resid 30 through 41 Processing helix chain 'f' and resid 49 through 76 removed outlier: 3.502A pdb=" N ASP f 68 " --> pdb=" O ASN f 64 " (cutoff:3.500A) Processing helix chain 'f' and resid 82 through 93 Processing helix chain 'g' and resid 18 through 22 Processing helix chain 'g' and resid 26 through 36 Processing helix chain 'g' and resid 45 through 73 removed outlier: 4.372A pdb=" N VAL g 49 " --> pdb=" O ALA g 45 " (cutoff:3.500A) Processing helix chain 'g' and resid 79 through 89 Processing helix chain 'g' and resid 90 through 97 Processing helix chain 'h' and resid 37 through 49 Processing helix chain 'h' and resid 55 through 84 Processing helix chain 'h' and resid 90 through 102 Processing helix chain 'h' and resid 103 through 123 removed outlier: 3.503A pdb=" N ALA h 107 " --> pdb=" O PRO h 103 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 1421 through 1422 Processing sheet with id=AA2, first strand: chain 'A' and resid 82 through 91 removed outlier: 10.082A pdb=" N LEU A 86 " --> pdb=" O PRO A 241 " (cutoff:3.500A) removed outlier: 10.556A pdb=" N LYS A 88 " --> pdb=" O VAL A 239 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N VAL A 239 " --> pdb=" O LYS A 88 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 173 through 178 removed outlier: 4.397A pdb=" N LEU A 182 " --> pdb=" O LEU A 203 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 251 through 252 removed outlier: 3.909A pdb=" N ILE A 251 " --> pdb=" O GLY A 259 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLY A 259 " --> pdb=" O ILE A 251 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 344 through 346 removed outlier: 3.682A pdb=" N LYS A 344 " --> pdb=" O PHE B1130 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU B1128 " --> pdb=" O VAL A 346 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 1104 through 1106 removed outlier: 3.673A pdb=" N THR A 352 " --> pdb=" O MET A 488 " (cutoff:3.500A) removed outlier: 7.870A pdb=" N PHE A 469 " --> pdb=" O ARG A 351 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N VAL A 353 " --> pdb=" O PHE A 469 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N LEU A 471 " --> pdb=" O VAL A 353 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N SER A 355 " --> pdb=" O LEU A 471 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 376 through 380 removed outlier: 3.773A pdb=" N TYR A 405 " --> pdb=" O GLU A 434 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N HIS A 436 " --> pdb=" O ALA A 403 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N ALA A 403 " --> pdb=" O HIS A 436 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 541 through 542 Processing sheet with id=AA9, first strand: chain 'A' and resid 566 through 568 removed outlier: 6.066A pdb=" N VAL H 95 " --> pdb=" O LEU A 567 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR H 56 " --> pdb=" O ARG H 144 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE H 29 " --> pdb=" O THR H 11 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ILE H 27 " --> pdb=" O GLN H 13 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL H 15 " --> pdb=" O ARG H 25 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N ARG H 25 " --> pdb=" O VAL H 15 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N LEU H 121 " --> pdb=" O ASP H 41 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS H 102 " --> pdb=" O TYR H 114 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N SER H 116 " --> pdb=" O VAL H 100 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N VAL H 100 " --> pdb=" O SER H 116 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 589 through 591 removed outlier: 6.838A pdb=" N LEU A 607 " --> pdb=" O MET A 614 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 767 through 768 Processing sheet with id=AB3, first strand: chain 'A' and resid 850 through 851 removed outlier: 6.835A pdb=" N THR A 857 " --> pdb=" O ILE A 865 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 879 through 883 Processing sheet with id=AB5, first strand: chain 'A' and resid 1284 through 1295 removed outlier: 4.037A pdb=" N LYS A1284 " --> pdb=" O ASP A1312 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 1143 through 1144 removed outlier: 7.299A pdb=" N THR A1143 " --> pdb=" O LEU A1276 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 1227 through 1230 removed outlier: 3.720A pdb=" N ARG A1196 " --> pdb=" O GLU A1153 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ALA A1151 " --> pdb=" O GLU A1198 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N SER A1150 " --> pdb=" O GLU I 47 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N GLU I 47 " --> pdb=" O SER A1150 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N THR A1152 " --> pdb=" O ARG I 45 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N ARG I 45 " --> pdb=" O THR A1152 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ILE A1154 " --> pdb=" O VAL I 43 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 143 through 147 removed outlier: 3.511A pdb=" N VAL F 133 " --> pdb=" O MET A1447 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N VAL A1446 " --> pdb=" O ILE G 61 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N GLY G 59 " --> pdb=" O ILE A1448 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 55 through 60 removed outlier: 3.505A pdb=" N ILE B 77 " --> pdb=" O LEU B 56 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR B 75 " --> pdb=" O LEU B 58 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN B 60 " --> pdb=" O LYS B 73 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N ASP B 118 " --> pdb=" O GLY B 80 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ILE B 82 " --> pdb=" O TYR B 116 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N TYR B 116 " --> pdb=" O ILE B 82 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N LEU B 84 " --> pdb=" O PRO B 114 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N SER B 113 " --> pdb=" O LYS B 160 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N LYS B 160 " --> pdb=" O SER B 113 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N VAL B 115 " --> pdb=" O ILE B 158 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 88 through 90 Processing sheet with id=AC2, first strand: chain 'B' and resid 194 through 196 Processing sheet with id=AC3, first strand: chain 'B' and resid 397 through 400 removed outlier: 3.523A pdb=" N ALA B 205 " --> pdb=" O ARG B 490 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 215 through 218 removed outlier: 3.990A pdb=" N HIS B 227 " --> pdb=" O LEU B 249 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE B 231 " --> pdb=" O MET B 245 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N SER B 243 " --> pdb=" O SER B 233 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLN B 246 " --> pdb=" O THR B 264 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 537 through 538 Processing sheet with id=AC6, first strand: chain 'B' and resid 537 through 538 Processing sheet with id=AC7, first strand: chain 'B' and resid 578 through 583 removed outlier: 5.542A pdb=" N TRP B 579 " --> pdb=" O VAL B 575 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N VAL B 575 " --> pdb=" O TRP B 579 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLY B 581 " --> pdb=" O ILE B 573 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 792 through 796 removed outlier: 3.615A pdb=" N GLN B 951 " --> pdb=" O ARG B 967 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ARG B 969 " --> pdb=" O VAL B 949 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N VAL B 949 " --> pdb=" O ARG B 969 " (cutoff:3.500A) removed outlier: 8.345A pdb=" N THR B 971 " --> pdb=" O GLY B 947 " (cutoff:3.500A) removed outlier: 8.167A pdb=" N GLY B 947 " --> pdb=" O THR B 971 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 792 through 796 removed outlier: 3.615A pdb=" N GLN B 951 " --> pdb=" O ARG B 967 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ARG B 969 " --> pdb=" O VAL B 949 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N VAL B 949 " --> pdb=" O ARG B 969 " (cutoff:3.500A) removed outlier: 8.345A pdb=" N THR B 971 " --> pdb=" O GLY B 947 " (cutoff:3.500A) removed outlier: 8.167A pdb=" N GLY B 947 " --> pdb=" O THR B 971 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N VAL B 952 " --> pdb=" O LYS L 60 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N VAL L 29 " --> pdb=" O LEU L 42 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LEU L 42 " --> pdb=" O VAL L 29 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 804 through 805 Processing sheet with id=AD2, first strand: chain 'B' and resid 1069 through 1070 removed outlier: 6.521A pdb=" N MET B 839 " --> pdb=" O VAL B 992 " (cutoff:3.500A) removed outlier: 7.987A pdb=" N TYR B 994 " --> pdb=" O MET B 839 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N MET B 841 " --> pdb=" O TYR B 994 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N PHE B1086 " --> pdb=" O ILE B 827 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 873 through 874 removed outlier: 3.766A pdb=" N ASP B 936 " --> pdb=" O LEU B 883 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 910 through 912 removed outlier: 3.538A pdb=" N ILE B 912 " --> pdb=" O THR B 939 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 1001 through 1002 Processing sheet with id=AD6, first strand: chain 'B' and resid 1157 through 1163 Processing sheet with id=AD7, first strand: chain 'B' and resid 1171 through 1174 Processing sheet with id=AD8, first strand: chain 'C' and resid 6 through 12 removed outlier: 5.486A pdb=" N VAL C 7 " --> pdb=" O SER C 22 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N SER C 22 " --> pdb=" O VAL C 7 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N ILE C 9 " --> pdb=" O MET C 20 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N MET C 20 " --> pdb=" O ILE C 9 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 119 through 122 removed outlier: 6.956A pdb=" N VAL C 97 " --> pdb=" O VAL C 121 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N GLU C 152 " --> pdb=" O ASN C 53 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ASN C 53 " --> pdb=" O GLU C 152 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ASN C 154 " --> pdb=" O LYS C 51 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N LYS C 160 " --> pdb=" O ILE C 45 " (cutoff:3.500A) removed outlier: 5.618A pdb=" N ILE C 45 " --> pdb=" O LYS C 160 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N GLY C 162 " --> pdb=" O LEU C 43 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N LEU C 43 " --> pdb=" O GLY C 162 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ILE L 67 " --> pdb=" O ILE C 50 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 71 through 73 removed outlier: 4.769A pdb=" N GLU C 131 " --> pdb=" O VAL C 72 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 111 through 114 removed outlier: 6.501A pdb=" N THR C 111 " --> pdb=" O LYS C 146 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LYS C 146 " --> pdb=" O THR C 111 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N VAL C 113 " --> pdb=" O LEU C 144 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 5 through 6 removed outlier: 3.659A pdb=" N THR D 5 " --> pdb=" O SER G 8 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 37 through 39 Processing sheet with id=AE5, first strand: chain 'E' and resid 59 through 61 removed outlier: 3.555A pdb=" N PHE E 59 " --> pdb=" O VAL E 79 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL E 79 " --> pdb=" O PHE E 59 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N TRP E 78 " --> pdb=" O ILE E 108 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N ILE E 110 " --> pdb=" O TRP E 78 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N GLU E 80 " --> pdb=" O ILE E 110 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 86 through 87 Processing sheet with id=AE7, first strand: chain 'E' and resid 151 through 154 removed outlier: 4.008A pdb=" N LYS E 151 " --> pdb=" O ILE E 198 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE E 198 " --> pdb=" O LYS E 151 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'G' and resid 169 through 170 removed outlier: 4.014A pdb=" N LYS G 146 " --> pdb=" O SER G 162 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ALA G 159 " --> pdb=" O ASN G 107 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N SER G 111 " --> pdb=" O GLY G 161 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N GLY G 98 " --> pdb=" O VAL G 94 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N VAL G 94 " --> pdb=" O GLY G 98 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N PHE G 100 " --> pdb=" O SER G 92 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE G 90 " --> pdb=" O ASP G 102 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'I' and resid 14 through 18 removed outlier: 3.688A pdb=" N LYS I 17 " --> pdb=" O LEU I 26 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLU I 36 " --> pdb=" O TYR I 27 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'I' and resid 70 through 71 Processing sheet with id=AF2, first strand: chain 'K' and resid 19 through 23 removed outlier: 3.589A pdb=" N PHE K 58 " --> pdb=" O GLN K 76 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'a' and resid 83 through 84 removed outlier: 6.914A pdb=" N ARG a 83 " --> pdb=" O VAL b 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF3 Processing sheet with id=AF4, first strand: chain 'a' and resid 118 through 119 Processing sheet with id=AF5, first strand: chain 'b' and resid 96 through 98 Processing sheet with id=AF6, first strand: chain 'c' and resid 42 through 43 removed outlier: 6.989A pdb=" N ARG c 42 " --> pdb=" O ILE d 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF6 Processing sheet with id=AF7, first strand: chain 'c' and resid 77 through 78 Processing sheet with id=AF8, first strand: chain 'c' and resid 100 through 102 Processing sheet with id=AF9, first strand: chain 'e' and resid 83 through 84 removed outlier: 6.770A pdb=" N ARG e 83 " --> pdb=" O VAL f 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF9 Processing sheet with id=AG1, first strand: chain 'e' and resid 118 through 119 Processing sheet with id=AG2, first strand: chain 'g' and resid 42 through 43 removed outlier: 7.015A pdb=" N ARG g 42 " --> pdb=" O ILE h 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG2 1729 hydrogen bonds defined for protein. 4857 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 335 hydrogen bonds 666 hydrogen bond angles 0 basepair planarities 131 basepair parallelities 228 stacking parallelities Total time for adding SS restraints: 11.99 Time building geometry restraints manager: 4.44 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 6548 1.30 - 1.43: 12617 1.43 - 1.56: 24724 1.56 - 1.69: 624 1.69 - 1.82: 326 Bond restraints: 44839 Sorted by residual: bond pdb=" C ARG a 52 " pdb=" O ARG a 52 " ideal model delta sigma weight residual 1.236 1.165 0.071 1.15e-02 7.56e+03 3.81e+01 bond pdb=" C GLN c 112 " pdb=" O GLN c 112 " ideal model delta sigma weight residual 1.235 1.295 -0.060 1.20e-02 6.94e+03 2.53e+01 bond pdb=" CA ARG d 33 " pdb=" C ARG d 33 " ideal model delta sigma weight residual 1.524 1.562 -0.039 1.30e-02 5.92e+03 8.82e+00 bond pdb=" N ARG A 45 " pdb=" CA ARG A 45 " ideal model delta sigma weight residual 1.454 1.489 -0.035 1.23e-02 6.61e+03 8.12e+00 bond pdb=" N CYS C 91 " pdb=" CA CYS C 91 " ideal model delta sigma weight residual 1.452 1.487 -0.035 1.22e-02 6.72e+03 8.09e+00 ... (remaining 44834 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.84: 59970 1.84 - 3.67: 1752 3.67 - 5.51: 141 5.51 - 7.34: 22 7.34 - 9.18: 3 Bond angle restraints: 61888 Sorted by residual: angle pdb=" N VAL a 117 " pdb=" CA VAL a 117 " pdb=" C VAL a 117 " ideal model delta sigma weight residual 113.47 106.27 7.20 1.01e+00 9.80e-01 5.08e+01 angle pdb=" N VAL e 117 " pdb=" CA VAL e 117 " pdb=" C VAL e 117 " ideal model delta sigma weight residual 113.47 107.59 5.88 1.01e+00 9.80e-01 3.39e+01 angle pdb=" C ALA B 62 " pdb=" CA ALA B 62 " pdb=" CB ALA B 62 " ideal model delta sigma weight residual 116.63 110.94 5.69 1.16e+00 7.43e-01 2.40e+01 angle pdb=" C HIS h 49 " pdb=" N PRO h 50 " pdb=" CA PRO h 50 " ideal model delta sigma weight residual 119.47 125.15 -5.68 1.16e+00 7.43e-01 2.40e+01 angle pdb=" CA ALA B 62 " pdb=" C ALA B 62 " pdb=" N GLN B 63 " ideal model delta sigma weight residual 119.63 115.93 3.70 8.10e-01 1.52e+00 2.09e+01 ... (remaining 61883 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.86: 24985 35.86 - 71.73: 1542 71.73 - 107.59: 53 107.59 - 143.46: 1 143.46 - 179.32: 2 Dihedral angle restraints: 26583 sinusoidal: 13089 harmonic: 13494 Sorted by residual: dihedral pdb=" C4' DC T 4 " pdb=" C3' DC T 4 " pdb=" O3' DC T 4 " pdb=" P DC T 5 " ideal model delta sinusoidal sigma weight residual -140.00 39.32 -179.32 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" C4' DC T 45 " pdb=" C3' DC T 45 " pdb=" O3' DC T 45 " pdb=" P DA T 46 " ideal model delta sinusoidal sigma weight residual -140.00 35.09 -175.09 1 3.50e+01 8.16e-04 1.56e+01 dihedral pdb=" CA ASP B 176 " pdb=" C ASP B 176 " pdb=" N GLU B 177 " pdb=" CA GLU B 177 " ideal model delta harmonic sigma weight residual -180.00 -160.28 -19.72 0 5.00e+00 4.00e-02 1.56e+01 ... (remaining 26580 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.045: 5211 0.045 - 0.090: 1315 0.090 - 0.134: 392 0.134 - 0.179: 34 0.179 - 0.224: 3 Chirality restraints: 6955 Sorted by residual: chirality pdb=" CA LYS g 74 " pdb=" N LYS g 74 " pdb=" C LYS g 74 " pdb=" CB LYS g 74 " both_signs ideal model delta sigma weight residual False 2.51 2.29 0.22 2.00e-01 2.50e+01 1.26e+00 chirality pdb=" CA ILE c 111 " pdb=" N ILE c 111 " pdb=" C ILE c 111 " pdb=" CB ILE c 111 " both_signs ideal model delta sigma weight residual False 2.43 2.63 -0.20 2.00e-01 2.50e+01 9.98e-01 chirality pdb=" CA VAL e 117 " pdb=" N VAL e 117 " pdb=" C VAL e 117 " pdb=" CB VAL e 117 " both_signs ideal model delta sigma weight residual False 2.44 2.62 -0.18 2.00e-01 2.50e+01 8.29e-01 ... (remaining 6952 not shown) Planarity restraints: 6891 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR d 37 " -0.070 2.00e-02 2.50e+03 4.01e-02 3.22e+01 pdb=" CG TYR d 37 " 0.016 2.00e-02 2.50e+03 pdb=" CD1 TYR d 37 " 0.029 2.00e-02 2.50e+03 pdb=" CD2 TYR d 37 " 0.034 2.00e-02 2.50e+03 pdb=" CE1 TYR d 37 " 0.029 2.00e-02 2.50e+03 pdb=" CE2 TYR d 37 " 0.024 2.00e-02 2.50e+03 pdb=" CZ TYR d 37 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR d 37 " -0.065 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN c 73 " -0.015 2.00e-02 2.50e+03 3.00e-02 8.99e+00 pdb=" CG ASN c 73 " 0.052 2.00e-02 2.50e+03 pdb=" OD1 ASN c 73 " -0.019 2.00e-02 2.50e+03 pdb=" ND2 ASN c 73 " -0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL c 43 " 0.014 2.00e-02 2.50e+03 2.88e-02 8.30e+00 pdb=" C VAL c 43 " -0.050 2.00e-02 2.50e+03 pdb=" O VAL c 43 " 0.019 2.00e-02 2.50e+03 pdb=" N GLY c 44 " 0.017 2.00e-02 2.50e+03 ... (remaining 6888 not shown) Histogram of nonbonded interaction distances: 1.15 - 1.90: 6 1.90 - 2.65: 565 2.65 - 3.40: 56527 3.40 - 4.15: 108927 4.15 - 4.90: 189296 Nonbonded interactions: 355321 Sorted by model distance: nonbonded pdb=" OP2 DA T -44 " pdb=" NH2 ARG c 32 " model vdw 1.149 3.120 nonbonded pdb=" OP2 DA T -44 " pdb=" CZ ARG c 32 " model vdw 1.258 3.270 nonbonded pdb=" P DA T -44 " pdb=" NH2 ARG c 32 " model vdw 1.483 3.480 nonbonded pdb=" OP2 DA T -44 " pdb=" NH1 ARG c 32 " model vdw 1.486 3.120 nonbonded pdb=" SD MET A 253 " pdb=" N3 DC T 42 " model vdw 1.757 3.480 ... (remaining 355316 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'a' and resid 43 through 133) selection = (chain 'e' and resid 43 through 133) } ncs_group { reference = chain 'b' selection = (chain 'f' and resid 25 through 101) } ncs_group { reference = (chain 'c' and resid 17 through 109) selection = chain 'g' } ncs_group { reference = (chain 'd' and resid 36 through 123) selection = chain 'h' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.930 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.020 Extract box with map and model: 0.500 Check model and map are aligned: 0.110 Set scattering table: 0.080 Process input model: 44.910 Find NCS groups from input model: 0.360 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.300 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 50.330 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5977 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 : 0.005 0.071 44870 Z= 0.238 Angle : 0.721 12.113 61927 Z= 0.452 Chirality : 0.044 0.224 6955 Planarity : 0.004 0.062 6891 Dihedral : 19.209 179.320 17865 Min Nonbonded Distance : 1.149 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.20 % Favored : 96.73 % Rotamer: Outliers : 0.35 % Allowed : 0.86 % Favored : 98.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.79 (0.12), residues: 4589 helix: 0.14 (0.12), residues: 1833 sheet: -1.12 (0.20), residues: 636 loop : -0.82 (0.13), residues: 2120 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG a 63 TYR 0.070 0.002 TYR d 37 PHE 0.031 0.002 PHE B 217 TRP 0.026 0.003 TRP C 201 HIS 0.007 0.001 HIS B 996 Details of bonding type rmsd covalent geometry : bond 0.00457 (44839) covalent geometry : angle 0.71253 (61888) hydrogen bonds : bond 0.15699 ( 2043) hydrogen bonds : angle 6.50197 ( 5523) metal coordination : bond 0.00649 ( 31) metal coordination : angle 4.32144 ( 39) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 498 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 484 time to evaluate : 1.076 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: A 253 MET cc_start: 0.3187 (tmm) cc_final: 0.2746 (mtm) REVERT: A 282 MET cc_start: 0.5370 (mmp) cc_final: 0.5051 (ppp) REVERT: B 35 LEU cc_start: 0.6786 (mt) cc_final: 0.6584 (mp) REVERT: B 860 MET cc_start: 0.6093 (tmm) cc_final: 0.5719 (tmm) REVERT: B 1082 MET cc_start: 0.8042 (tpp) cc_final: 0.7782 (tpt) REVERT: B 1152 MET cc_start: 0.7166 (mmm) cc_final: 0.6907 (mmm) REVERT: C 81 TYR cc_start: 0.6838 (m-80) cc_final: 0.6609 (m-80) REVERT: D 24 ASN cc_start: 0.3706 (t0) cc_final: 0.3229 (p0) REVERT: h 59 MET cc_start: 0.4852 (tpt) cc_final: 0.4324 (tmm) outliers start: 14 outliers final: 0 residues processed: 496 average time/residue: 0.2658 time to fit residues: 207.4610 Evaluate side-chains 203 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 203 time to evaluate : 1.237 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 432 optimal weight: 10.0000 chunk 197 optimal weight: 10.0000 chunk 388 optimal weight: 2.9990 chunk 455 optimal weight: 8.9990 chunk 215 optimal weight: 6.9990 chunk 20 optimal weight: 7.9990 chunk 132 optimal weight: 3.9990 chunk 261 optimal weight: 6.9990 chunk 248 optimal weight: 9.9990 chunk 207 optimal weight: 0.1980 chunk 470 optimal weight: 0.7980 overall best weight: 2.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1393 ASN B 761 HIS B 932 HIS B 996 HIS B1104 HIS D 46 HIS D 144 GLN E 112 GLN G 41 GLN ** I 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 29 ASN b 93 GLN c 112 GLN d 82 HIS d 84 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4262 r_free = 0.4262 target = 0.078892 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3725 r_free = 0.3725 target = 0.060714 restraints weight = 287336.269| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3703 r_free = 0.3703 target = 0.060419 restraints weight = 183350.741| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3710 r_free = 0.3710 target = 0.060600 restraints weight = 135604.246| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.060695 restraints weight = 121112.860| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3714 r_free = 0.3714 target = 0.060698 restraints weight = 111745.426| |-----------------------------------------------------------------------------| r_work (final): 0.3636 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7283 moved from start: 0.2329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 44870 Z= 0.194 Angle : 0.644 13.741 61927 Z= 0.341 Chirality : 0.042 0.168 6955 Planarity : 0.005 0.078 6891 Dihedral : 21.316 179.105 8585 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 7.65 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.01 % Favored : 96.97 % Rotamer: Outliers : 0.81 % Allowed : 6.61 % Favored : 92.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.17 (0.12), residues: 4589 helix: 1.18 (0.12), residues: 1842 sheet: -0.81 (0.20), residues: 635 loop : -0.47 (0.13), residues: 2112 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG c 32 TYR 0.022 0.002 TYR h 42 PHE 0.024 0.002 PHE E 59 TRP 0.014 0.002 TRP B 18 HIS 0.015 0.001 HIS D 138 Details of bonding type rmsd covalent geometry : bond 0.00431 (44839) covalent geometry : angle 0.63900 (61888) hydrogen bonds : bond 0.04672 ( 2043) hydrogen bonds : angle 4.75424 ( 5523) metal coordination : bond 0.00609 ( 31) metal coordination : angle 3.36502 ( 39) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 224 time to evaluate : 1.668 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 253 MET cc_start: 0.4232 (tmm) cc_final: 0.3396 (mtm) REVERT: A 282 MET cc_start: 0.6453 (mmp) cc_final: 0.5408 (ppp) REVERT: A 548 MET cc_start: 0.7539 (mtm) cc_final: 0.7293 (mtp) REVERT: A 1439 MET cc_start: 0.8435 (ptp) cc_final: 0.8092 (ptp) REVERT: A 1447 MET cc_start: 0.7771 (mmm) cc_final: 0.7214 (mmm) REVERT: B 556 MET cc_start: 0.6402 (tmm) cc_final: 0.6106 (tmm) REVERT: B 1082 MET cc_start: 0.8482 (tpp) cc_final: 0.8107 (tpt) REVERT: B 1152 MET cc_start: 0.8106 (mmm) cc_final: 0.7578 (mmm) REVERT: C 81 TYR cc_start: 0.7437 (m-80) cc_final: 0.7174 (m-80) REVERT: D 24 ASN cc_start: 0.4410 (t0) cc_final: 0.3783 (p0) REVERT: G 35 GLU cc_start: 0.4440 (mt-10) cc_final: 0.2834 (tp30) REVERT: G 153 ASP cc_start: 0.0441 (t0) cc_final: 0.0239 (t0) REVERT: K 5 ASP cc_start: 0.7528 (m-30) cc_final: 0.7263 (t0) REVERT: b 46 ILE cc_start: 0.2887 (OUTLIER) cc_final: 0.2593 (mp) REVERT: d 59 MET cc_start: 0.5958 (mtt) cc_final: 0.5697 (mtm) REVERT: d 62 MET cc_start: 0.7781 (mmm) cc_final: 0.7285 (mtp) REVERT: h 59 MET cc_start: 0.5986 (tpt) cc_final: 0.5213 (tmm) outliers start: 33 outliers final: 17 residues processed: 249 average time/residue: 0.2566 time to fit residues: 106.4884 Evaluate side-chains 199 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 181 time to evaluate : 1.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1048 LEU Chi-restraints excluded: chain B residue 751 VAL Chi-restraints excluded: chain B residue 869 SER Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 203 ASP Chi-restraints excluded: chain E residue 5 ASN Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain H residue 15 VAL Chi-restraints excluded: chain H residue 32 THR Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain a residue 120 MET Chi-restraints excluded: chain b residue 46 ILE Chi-restraints excluded: chain b residue 91 LYS Chi-restraints excluded: chain d residue 82 HIS Chi-restraints excluded: chain f residue 59 LYS Chi-restraints excluded: chain h residue 65 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 476 optimal weight: 5.9990 chunk 429 optimal weight: 30.0000 chunk 35 optimal weight: 2.9990 chunk 412 optimal weight: 9.9990 chunk 9 optimal weight: 0.9990 chunk 16 optimal weight: 0.0770 chunk 145 optimal weight: 0.0470 chunk 14 optimal weight: 6.9990 chunk 65 optimal weight: 10.0000 chunk 56 optimal weight: 0.9980 chunk 377 optimal weight: 5.9990 overall best weight: 1.0240 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 967 GLN ** B 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 138 HIS D 144 GLN G 21 GLN ** G 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 12 ASN I 31 ASN c 73 ASN c 110 ASN c 112 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4269 r_free = 0.4269 target = 0.079104 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.061243 restraints weight = 287921.756| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.061034 restraints weight = 183635.083| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3733 r_free = 0.3733 target = 0.061168 restraints weight = 135048.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.061233 restraints weight = 122870.143| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.061259 restraints weight = 113524.078| |-----------------------------------------------------------------------------| r_work (final): 0.3666 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7233 moved from start: 0.2648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 44870 Z= 0.118 Angle : 0.527 11.356 61927 Z= 0.281 Chirality : 0.039 0.197 6955 Planarity : 0.004 0.055 6891 Dihedral : 21.217 177.756 8585 Min Nonbonded Distance : 1.958 Molprobity Statistics. All-atom Clashscore : 6.67 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.40 % Favored : 97.58 % Rotamer: Outliers : 0.99 % Allowed : 7.54 % Favored : 91.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.68 (0.12), residues: 4589 helix: 1.66 (0.12), residues: 1841 sheet: -0.50 (0.20), residues: 653 loop : -0.26 (0.14), residues: 2095 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.000 ARG A1265 TYR 0.016 0.001 TYR h 42 PHE 0.021 0.001 PHE G 3 TRP 0.010 0.001 TRP C 192 HIS 0.010 0.001 HIS d 82 Details of bonding type rmsd covalent geometry : bond 0.00253 (44839) covalent geometry : angle 0.52384 (61888) hydrogen bonds : bond 0.03721 ( 2043) hydrogen bonds : angle 4.35068 ( 5523) metal coordination : bond 0.00453 ( 31) metal coordination : angle 2.30070 ( 39) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 203 time to evaluate : 1.608 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 253 MET cc_start: 0.4456 (tmm) cc_final: 0.4009 (mtm) REVERT: A 282 MET cc_start: 0.6581 (mmp) cc_final: 0.5972 (ppp) REVERT: A 454 MET cc_start: 0.8525 (mpp) cc_final: 0.8257 (mpp) REVERT: A 457 MET cc_start: 0.8239 (mtt) cc_final: 0.7995 (mtt) REVERT: A 548 MET cc_start: 0.7848 (mtm) cc_final: 0.7545 (mtp) REVERT: A 550 MET cc_start: 0.7893 (mtt) cc_final: 0.7683 (mtt) REVERT: A 1320 MET cc_start: 0.7930 (ttp) cc_final: 0.7538 (ptm) REVERT: A 1439 MET cc_start: 0.8530 (OUTLIER) cc_final: 0.8113 (ptp) REVERT: B 247 ILE cc_start: 0.7889 (OUTLIER) cc_final: 0.7563 (pt) REVERT: B 699 MET cc_start: 0.8982 (tpp) cc_final: 0.8733 (tpp) REVERT: B 1082 MET cc_start: 0.8469 (tpp) cc_final: 0.7989 (tpt) REVERT: B 1152 MET cc_start: 0.8231 (mmm) cc_final: 0.7693 (mmm) REVERT: C 81 TYR cc_start: 0.7521 (m-80) cc_final: 0.7250 (m-80) REVERT: D 24 ASN cc_start: 0.4275 (t0) cc_final: 0.3592 (p0) REVERT: D 144 GLN cc_start: 0.0816 (mt0) cc_final: 0.0597 (mm110) REVERT: G 1 MET cc_start: 0.5939 (ptm) cc_final: 0.5507 (ptt) REVERT: G 22 MET cc_start: 0.8380 (tpp) cc_final: 0.7915 (mmm) REVERT: G 35 GLU cc_start: 0.4366 (mt-10) cc_final: 0.3858 (tp30) REVERT: b 46 ILE cc_start: 0.3148 (OUTLIER) cc_final: 0.2913 (mp) REVERT: d 59 MET cc_start: 0.5891 (mtt) cc_final: 0.5606 (mtm) REVERT: d 62 MET cc_start: 0.7662 (mmm) cc_final: 0.7332 (mtp) REVERT: d 71 GLU cc_start: 0.8875 (OUTLIER) cc_final: 0.8653 (tp30) REVERT: h 59 MET cc_start: 0.5741 (tpt) cc_final: 0.5101 (tmm) outliers start: 40 outliers final: 16 residues processed: 230 average time/residue: 0.2477 time to fit residues: 96.2754 Evaluate side-chains 198 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 178 time to evaluate : 1.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 1048 LEU Chi-restraints excluded: chain A residue 1439 MET Chi-restraints excluded: chain B residue 247 ILE Chi-restraints excluded: chain B residue 751 VAL Chi-restraints excluded: chain C residue 203 ASP Chi-restraints excluded: chain D residue 138 HIS Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain H residue 15 VAL Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 49 ILE Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain b residue 46 ILE Chi-restraints excluded: chain d residue 71 GLU Chi-restraints excluded: chain f residue 59 LYS Chi-restraints excluded: chain h residue 65 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 277 optimal weight: 4.9990 chunk 210 optimal weight: 5.9990 chunk 87 optimal weight: 10.0000 chunk 9 optimal weight: 0.9990 chunk 343 optimal weight: 7.9990 chunk 413 optimal weight: 10.0000 chunk 281 optimal weight: 3.9990 chunk 130 optimal weight: 0.6980 chunk 363 optimal weight: 20.0000 chunk 205 optimal weight: 7.9990 chunk 18 optimal weight: 4.9990 overall best weight: 3.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 140 GLN A 172 GLN A 265 HIS A 291 ASN A 314 GLN ** A 518 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 967 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 HIS C 264 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4226 r_free = 0.4226 target = 0.077320 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.059931 restraints weight = 289075.200| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3659 r_free = 0.3659 target = 0.058857 restraints weight = 220281.123| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3669 r_free = 0.3669 target = 0.059119 restraints weight = 184292.222| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3676 r_free = 0.3676 target = 0.059313 restraints weight = 139715.161| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.059335 restraints weight = 127426.223| |-----------------------------------------------------------------------------| r_work (final): 0.3606 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7345 moved from start: 0.3374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.107 44870 Z= 0.184 Angle : 0.594 23.083 61927 Z= 0.309 Chirality : 0.041 0.236 6955 Planarity : 0.004 0.066 6891 Dihedral : 21.220 175.825 8585 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 8.04 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.16 % Favored : 96.82 % Rotamer: Outliers : 1.41 % Allowed : 8.56 % Favored : 90.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.75 (0.13), residues: 4589 helix: 1.63 (0.12), residues: 1867 sheet: -0.41 (0.20), residues: 660 loop : -0.15 (0.14), residues: 2062 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG A1243 TYR 0.015 0.002 TYR a 99 PHE 0.021 0.002 PHE C 178 TRP 0.012 0.001 TRP C 192 HIS 0.048 0.001 HIS D 138 Details of bonding type rmsd covalent geometry : bond 0.00412 (44839) covalent geometry : angle 0.59050 (61888) hydrogen bonds : bond 0.04215 ( 2043) hydrogen bonds : angle 4.34045 ( 5523) metal coordination : bond 0.00918 ( 31) metal coordination : angle 2.60929 ( 39) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 181 time to evaluate : 1.526 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 140 GLN cc_start: 0.7954 (OUTLIER) cc_final: 0.7269 (pt0) REVERT: A 223 LEU cc_start: 0.8640 (OUTLIER) cc_final: 0.8434 (tp) REVERT: A 253 MET cc_start: 0.5259 (tmm) cc_final: 0.4084 (mtt) REVERT: A 282 MET cc_start: 0.6528 (mmp) cc_final: 0.5645 (ppp) REVERT: A 305 MET cc_start: 0.8428 (mmt) cc_final: 0.8042 (mmt) REVERT: A 457 MET cc_start: 0.8130 (mtt) cc_final: 0.7911 (mtt) REVERT: A 548 MET cc_start: 0.7989 (mtm) cc_final: 0.7765 (mtp) REVERT: A 1320 MET cc_start: 0.7926 (ttp) cc_final: 0.7610 (ptm) REVERT: A 1439 MET cc_start: 0.8590 (ptp) cc_final: 0.8135 (ptp) REVERT: B 1082 MET cc_start: 0.8542 (tpp) cc_final: 0.8183 (tpt) REVERT: B 1152 MET cc_start: 0.8128 (mmm) cc_final: 0.7686 (mmm) REVERT: C 81 TYR cc_start: 0.7438 (m-80) cc_final: 0.7195 (m-10) REVERT: D 24 ASN cc_start: 0.3990 (t0) cc_final: 0.3676 (t0) REVERT: E 34 MET cc_start: 0.7725 (OUTLIER) cc_final: 0.7445 (mmt) REVERT: G 1 MET cc_start: 0.5941 (ptm) cc_final: 0.5718 (mtt) REVERT: G 22 MET cc_start: 0.8298 (tpp) cc_final: 0.8051 (mmm) REVERT: G 35 GLU cc_start: 0.4753 (mt-10) cc_final: 0.4350 (tp30) REVERT: b 39 ARG cc_start: 0.0905 (OUTLIER) cc_final: 0.0644 (mmp80) REVERT: b 46 ILE cc_start: 0.3296 (OUTLIER) cc_final: 0.3012 (mp) REVERT: d 59 MET cc_start: 0.5897 (mtt) cc_final: 0.5671 (mtm) REVERT: d 62 MET cc_start: 0.7667 (mmm) cc_final: 0.7442 (mmp) REVERT: d 71 GLU cc_start: 0.8789 (OUTLIER) cc_final: 0.8551 (tp30) REVERT: g 41 GLU cc_start: 0.1081 (OUTLIER) cc_final: 0.0870 (mt-10) REVERT: h 59 MET cc_start: 0.5725 (tpt) cc_final: 0.5230 (tmm) outliers start: 57 outliers final: 22 residues processed: 227 average time/residue: 0.2294 time to fit residues: 89.7821 Evaluate side-chains 196 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 167 time to evaluate : 1.422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 GLN Chi-restraints excluded: chain A residue 223 LEU Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 1132 LYS Chi-restraints excluded: chain A residue 1214 VAL Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain B residue 751 VAL Chi-restraints excluded: chain B residue 1103 ILE Chi-restraints excluded: chain D residue 138 HIS Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain E residue 5 ASN Chi-restraints excluded: chain E residue 34 MET Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 64 THR Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain G residue 42 PHE Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain H residue 15 VAL Chi-restraints excluded: chain H residue 32 THR Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain b residue 39 ARG Chi-restraints excluded: chain b residue 46 ILE Chi-restraints excluded: chain d residue 71 GLU Chi-restraints excluded: chain f residue 59 LYS Chi-restraints excluded: chain g residue 41 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 301 optimal weight: 8.9990 chunk 232 optimal weight: 4.9990 chunk 354 optimal weight: 6.9990 chunk 480 optimal weight: 3.9990 chunk 417 optimal weight: 20.0000 chunk 319 optimal weight: 10.0000 chunk 346 optimal weight: 9.9990 chunk 448 optimal weight: 20.0000 chunk 24 optimal weight: 10.0000 chunk 268 optimal weight: 7.9990 chunk 166 optimal weight: 7.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 364 GLN A 518 ASN A 651 GLN A 967 GLN A1112 ASN A1261 GLN A1370 HIS B 794 ASN B 984 HIS C 64 HIS E 113 ASN I 90 GLN J 52 HIS ** L 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4160 r_free = 0.4160 target = 0.074859 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3667 r_free = 0.3667 target = 0.058189 restraints weight = 292497.051| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3611 r_free = 0.3611 target = 0.057181 restraints weight = 253328.189| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.057393 restraints weight = 208693.711| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.057513 restraints weight = 170579.339| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.057509 restraints weight = 162184.487| |-----------------------------------------------------------------------------| r_work (final): 0.3554 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7475 moved from start: 0.4674 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.107 44870 Z= 0.312 Angle : 0.755 14.907 61927 Z= 0.393 Chirality : 0.046 0.234 6955 Planarity : 0.006 0.067 6891 Dihedral : 21.662 176.158 8585 Min Nonbonded Distance : 1.962 Molprobity Statistics. All-atom Clashscore : 12.00 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.40 % Favored : 95.58 % Rotamer: Outliers : 1.68 % Allowed : 10.45 % Favored : 87.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.03 (0.12), residues: 4589 helix: 0.88 (0.12), residues: 1865 sheet: -0.66 (0.20), residues: 619 loop : -0.45 (0.14), residues: 2105 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.001 ARG A1241 TYR 0.022 0.003 TYR B 479 PHE 0.044 0.003 PHE C 178 TRP 0.027 0.003 TRP A 139 HIS 0.025 0.002 HIS D 138 Details of bonding type rmsd covalent geometry : bond 0.00702 (44839) covalent geometry : angle 0.74779 (61888) hydrogen bonds : bond 0.05547 ( 2043) hydrogen bonds : angle 4.86684 ( 5523) metal coordination : bond 0.01314 ( 31) metal coordination : angle 4.32440 ( 39) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 172 time to evaluate : 1.649 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 140 GLN cc_start: 0.7946 (OUTLIER) cc_final: 0.7287 (pt0) REVERT: A 253 MET cc_start: 0.5482 (tmm) cc_final: 0.4130 (mtm) REVERT: A 282 MET cc_start: 0.6179 (mmp) cc_final: 0.5752 (ppp) REVERT: A 383 GLN cc_start: 0.7937 (OUTLIER) cc_final: 0.7438 (pp30) REVERT: A 457 MET cc_start: 0.8416 (mtt) cc_final: 0.8109 (mtt) REVERT: A 920 ILE cc_start: 0.8671 (OUTLIER) cc_final: 0.8463 (mm) REVERT: A 995 LEU cc_start: 0.9218 (tp) cc_final: 0.8979 (tp) REVERT: A 1439 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8309 (ptp) REVERT: D 24 ASN cc_start: 0.3943 (t0) cc_final: 0.3611 (t0) REVERT: D 138 HIS cc_start: 0.6148 (m-70) cc_final: 0.5418 (t70) REVERT: E 34 MET cc_start: 0.8057 (mtp) cc_final: 0.7851 (mmt) REVERT: d 59 MET cc_start: 0.6275 (mtt) cc_final: 0.5996 (mtm) REVERT: d 71 GLU cc_start: 0.8830 (OUTLIER) cc_final: 0.8590 (tp30) REVERT: f 59 LYS cc_start: 0.7199 (OUTLIER) cc_final: 0.6700 (mmmt) REVERT: h 59 MET cc_start: 0.5010 (tpt) cc_final: 0.4736 (tmm) outliers start: 68 outliers final: 30 residues processed: 229 average time/residue: 0.2494 time to fit residues: 99.4963 Evaluate side-chains 195 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 159 time to evaluate : 1.658 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 140 GLN Chi-restraints excluded: chain A residue 383 GLN Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 919 ASP Chi-restraints excluded: chain A residue 920 ILE Chi-restraints excluded: chain A residue 962 LEU Chi-restraints excluded: chain A residue 1214 VAL Chi-restraints excluded: chain A residue 1347 THR Chi-restraints excluded: chain A residue 1439 MET Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain B residue 655 ILE Chi-restraints excluded: chain B residue 1216 LEU Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain H residue 15 VAL Chi-restraints excluded: chain H residue 32 THR Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 49 ILE Chi-restraints excluded: chain J residue 30 GLN Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 59 VAL Chi-restraints excluded: chain d residue 71 GLU Chi-restraints excluded: chain f residue 59 LYS Chi-restraints excluded: chain h residue 65 PHE Chi-restraints excluded: chain h residue 105 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 451 optimal weight: 7.9990 chunk 330 optimal weight: 3.9990 chunk 136 optimal weight: 6.9990 chunk 477 optimal weight: 10.0000 chunk 48 optimal weight: 3.9990 chunk 458 optimal weight: 8.9990 chunk 175 optimal weight: 8.9990 chunk 289 optimal weight: 30.0000 chunk 428 optimal weight: 20.0000 chunk 326 optimal weight: 4.9990 chunk 214 optimal weight: 2.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 ASN A 140 GLN A 364 GLN D 138 HIS E 36 GLN K 85 GLN L 55 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4163 r_free = 0.4163 target = 0.074930 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3674 r_free = 0.3674 target = 0.058329 restraints weight = 292784.036| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.057533 restraints weight = 228223.263| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3633 r_free = 0.3633 target = 0.057715 restraints weight = 199033.606| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.057759 restraints weight = 161432.232| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.057790 restraints weight = 151514.714| |-----------------------------------------------------------------------------| r_work (final): 0.3569 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7450 moved from start: 0.5019 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 44870 Z= 0.226 Angle : 0.627 12.768 61927 Z= 0.330 Chirality : 0.042 0.211 6955 Planarity : 0.004 0.071 6891 Dihedral : 21.669 178.167 8585 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 9.95 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.40 % Favored : 96.58 % Rotamer: Outliers : 1.50 % Allowed : 11.14 % Favored : 87.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.29 (0.12), residues: 4589 helix: 1.20 (0.12), residues: 1856 sheet: -0.56 (0.20), residues: 608 loop : -0.40 (0.14), residues: 2125 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG B 423 TYR 0.016 0.002 TYR H 140 PHE 0.021 0.002 PHE C 178 TRP 0.013 0.001 TRP A 139 HIS 0.007 0.001 HIS C 188 Details of bonding type rmsd covalent geometry : bond 0.00503 (44839) covalent geometry : angle 0.62155 (61888) hydrogen bonds : bond 0.04420 ( 2043) hydrogen bonds : angle 4.57268 ( 5523) metal coordination : bond 0.00932 ( 31) metal coordination : angle 3.43988 ( 39) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 171 time to evaluate : 1.621 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 140 GLN cc_start: 0.8233 (OUTLIER) cc_final: 0.8012 (mm110) REVERT: A 253 MET cc_start: 0.5243 (tmm) cc_final: 0.4179 (mtm) REVERT: A 282 MET cc_start: 0.5736 (mmp) cc_final: 0.5284 (ppp) REVERT: A 305 MET cc_start: 0.8695 (mmt) cc_final: 0.8217 (mmt) REVERT: A 457 MET cc_start: 0.8386 (mtt) cc_final: 0.8116 (mtt) REVERT: A 535 MET cc_start: 0.8404 (ttt) cc_final: 0.8069 (ttt) REVERT: A 550 MET cc_start: 0.7937 (mtt) cc_final: 0.7579 (mtt) REVERT: A 995 LEU cc_start: 0.9185 (tp) cc_final: 0.8979 (tp) REVERT: B 699 MET cc_start: 0.8928 (tpp) cc_final: 0.8581 (tpp) REVERT: B 702 MET cc_start: 0.8665 (tpt) cc_final: 0.8417 (tpt) REVERT: D 24 ASN cc_start: 0.3649 (t0) cc_final: 0.3371 (t0) REVERT: E 34 MET cc_start: 0.7891 (mtp) cc_final: 0.7645 (mmt) REVERT: G 22 MET cc_start: 0.8320 (tpp) cc_final: 0.7859 (mmm) REVERT: G 35 GLU cc_start: 0.3777 (OUTLIER) cc_final: 0.2706 (tp30) REVERT: I 97 MET cc_start: 0.4694 (mpp) cc_final: 0.4417 (mpp) REVERT: d 71 GLU cc_start: 0.8820 (OUTLIER) cc_final: 0.8601 (tp30) outliers start: 61 outliers final: 37 residues processed: 223 average time/residue: 0.2532 time to fit residues: 97.5103 Evaluate side-chains 204 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 164 time to evaluate : 1.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 GLN Chi-restraints excluded: chain A residue 438 MET Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 935 GLU Chi-restraints excluded: chain A residue 962 LEU Chi-restraints excluded: chain A residue 1132 LYS Chi-restraints excluded: chain A residue 1205 LEU Chi-restraints excluded: chain A residue 1347 THR Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain B residue 655 ILE Chi-restraints excluded: chain B residue 751 VAL Chi-restraints excluded: chain B residue 868 ILE Chi-restraints excluded: chain B residue 1186 LYS Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 64 THR Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain G residue 7 LEU Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain H residue 15 VAL Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain d residue 71 GLU Chi-restraints excluded: chain e residue 94 GLU Chi-restraints excluded: chain f residue 59 LYS Chi-restraints excluded: chain f residue 97 LEU Chi-restraints excluded: chain h residue 65 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 394 optimal weight: 10.0000 chunk 66 optimal weight: 0.2980 chunk 138 optimal weight: 0.8980 chunk 399 optimal weight: 10.0000 chunk 40 optimal weight: 8.9990 chunk 427 optimal weight: 8.9990 chunk 128 optimal weight: 9.9990 chunk 245 optimal weight: 5.9990 chunk 121 optimal weight: 0.8980 chunk 103 optimal weight: 0.9980 chunk 320 optimal weight: 1.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 140 GLN A 446 ASN A 651 GLN C 252 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4193 r_free = 0.4193 target = 0.076003 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3674 r_free = 0.3674 target = 0.058569 restraints weight = 285012.740| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3648 r_free = 0.3648 target = 0.058219 restraints weight = 184208.359| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3651 r_free = 0.3651 target = 0.058322 restraints weight = 145839.177| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3655 r_free = 0.3655 target = 0.058420 restraints weight = 126617.158| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3656 r_free = 0.3656 target = 0.058418 restraints weight = 117389.960| |-----------------------------------------------------------------------------| r_work (final): 0.3589 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7390 moved from start: 0.5029 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 44870 Z= 0.119 Angle : 0.545 13.521 61927 Z= 0.288 Chirality : 0.040 0.184 6955 Planarity : 0.004 0.073 6891 Dihedral : 21.490 178.338 8585 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 7.47 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.59 % Favored : 97.39 % Rotamer: Outliers : 0.94 % Allowed : 11.71 % Favored : 87.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.74 (0.13), residues: 4589 helix: 1.62 (0.12), residues: 1854 sheet: -0.35 (0.20), residues: 622 loop : -0.18 (0.14), residues: 2113 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG I 30 TYR 0.011 0.001 TYR G 74 PHE 0.019 0.001 PHE D 140 TRP 0.014 0.001 TRP A 139 HIS 0.007 0.001 HIS B 932 Details of bonding type rmsd covalent geometry : bond 0.00258 (44839) covalent geometry : angle 0.54113 (61888) hydrogen bonds : bond 0.03583 ( 2043) hydrogen bonds : angle 4.25053 ( 5523) metal coordination : bond 0.00316 ( 31) metal coordination : angle 2.71585 ( 39) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 179 time to evaluate : 1.694 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 84 MET cc_start: 0.6991 (ttp) cc_final: 0.6780 (ttm) REVERT: A 122 MET cc_start: 0.5561 (mtt) cc_final: 0.4846 (mtm) REVERT: A 253 MET cc_start: 0.5276 (tmm) cc_final: 0.4203 (mtm) REVERT: A 282 MET cc_start: 0.5590 (mmp) cc_final: 0.5180 (ppp) REVERT: A 305 MET cc_start: 0.8655 (mmt) cc_final: 0.8291 (mmt) REVERT: A 383 GLN cc_start: 0.7689 (OUTLIER) cc_final: 0.7315 (pp30) REVERT: A 709 MET cc_start: 0.6537 (ttm) cc_final: 0.6107 (ttm) REVERT: A 770 MET cc_start: 0.7966 (tpp) cc_final: 0.7688 (tpp) REVERT: A 921 LEU cc_start: 0.7560 (OUTLIER) cc_final: 0.7330 (mp) REVERT: A 1320 MET cc_start: 0.8057 (ttp) cc_final: 0.7731 (ptm) REVERT: B 699 MET cc_start: 0.8767 (tpp) cc_final: 0.8403 (tpp) REVERT: B 702 MET cc_start: 0.8513 (tpt) cc_final: 0.8310 (tpt) REVERT: B 1152 MET cc_start: 0.7909 (mmm) cc_final: 0.7431 (tpp) REVERT: D 17 GLN cc_start: 0.4792 (mm-40) cc_final: 0.4547 (mp10) REVERT: D 24 ASN cc_start: 0.3669 (t0) cc_final: 0.3378 (t0) REVERT: D 138 HIS cc_start: 0.5758 (m90) cc_final: 0.5209 (t-90) REVERT: E 34 MET cc_start: 0.7758 (mtp) cc_final: 0.7476 (mmt) REVERT: G 22 MET cc_start: 0.8245 (tpp) cc_final: 0.7694 (mmm) REVERT: G 35 GLU cc_start: 0.3819 (tp30) cc_final: 0.2838 (tp30) REVERT: G 52 MET cc_start: 0.7206 (tpt) cc_final: 0.6977 (mmm) REVERT: L 66 MET cc_start: 0.5584 (tpt) cc_final: 0.5358 (tpp) REVERT: d 71 GLU cc_start: 0.8730 (OUTLIER) cc_final: 0.8512 (tp30) outliers start: 38 outliers final: 23 residues processed: 209 average time/residue: 0.2493 time to fit residues: 90.2167 Evaluate side-chains 190 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 164 time to evaluate : 1.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 383 GLN Chi-restraints excluded: chain A residue 438 MET Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 921 LEU Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain H residue 15 VAL Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain d residue 71 GLU Chi-restraints excluded: chain f residue 59 LYS Chi-restraints excluded: chain f residue 97 LEU Chi-restraints excluded: chain h residue 65 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 53 optimal weight: 4.9990 chunk 272 optimal weight: 0.9980 chunk 52 optimal weight: 3.9990 chunk 211 optimal weight: 0.9980 chunk 444 optimal weight: 30.0000 chunk 380 optimal weight: 8.9990 chunk 265 optimal weight: 8.9990 chunk 210 optimal weight: 0.7980 chunk 390 optimal weight: 10.0000 chunk 409 optimal weight: 20.0000 chunk 394 optimal weight: 10.0000 overall best weight: 2.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 651 GLN e 55 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4177 r_free = 0.4177 target = 0.075431 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.058514 restraints weight = 295388.002| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.057808 restraints weight = 235381.603| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3642 r_free = 0.3642 target = 0.058014 restraints weight = 183945.479| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.058063 restraints weight = 159613.605| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3645 r_free = 0.3645 target = 0.058061 restraints weight = 147626.061| |-----------------------------------------------------------------------------| r_work (final): 0.3575 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7437 moved from start: 0.5216 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 44870 Z= 0.149 Angle : 0.558 13.944 61927 Z= 0.294 Chirality : 0.040 0.174 6955 Planarity : 0.004 0.072 6891 Dihedral : 21.413 177.303 8585 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.14 % Favored : 96.84 % Rotamer: Outliers : 0.96 % Allowed : 12.18 % Favored : 86.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.79 (0.13), residues: 4589 helix: 1.68 (0.12), residues: 1859 sheet: -0.36 (0.20), residues: 634 loop : -0.16 (0.14), residues: 2096 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG C 156 TYR 0.023 0.001 TYR B 931 PHE 0.018 0.001 PHE G 109 TRP 0.014 0.001 TRP A1307 HIS 0.003 0.001 HIS A 400 Details of bonding type rmsd covalent geometry : bond 0.00332 (44839) covalent geometry : angle 0.55372 (61888) hydrogen bonds : bond 0.03796 ( 2043) hydrogen bonds : angle 4.23620 ( 5523) metal coordination : bond 0.00585 ( 31) metal coordination : angle 2.75683 ( 39) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 165 time to evaluate : 1.428 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 84 MET cc_start: 0.7047 (ttp) cc_final: 0.6839 (ttm) REVERT: A 122 MET cc_start: 0.5578 (mtt) cc_final: 0.4855 (mtm) REVERT: A 253 MET cc_start: 0.5334 (tmm) cc_final: 0.4236 (mtm) REVERT: A 282 MET cc_start: 0.5676 (mmp) cc_final: 0.5364 (ppp) REVERT: A 305 MET cc_start: 0.8694 (mmt) cc_final: 0.8339 (mmt) REVERT: A 383 GLN cc_start: 0.7783 (OUTLIER) cc_final: 0.7442 (pp30) REVERT: A 1270 MET cc_start: 0.7826 (mtp) cc_final: 0.7554 (mpp) REVERT: A 1320 MET cc_start: 0.8113 (ttp) cc_final: 0.7781 (ptm) REVERT: A 1401 MET cc_start: 0.8102 (mmm) cc_final: 0.7827 (mtt) REVERT: B 702 MET cc_start: 0.8578 (tpt) cc_final: 0.8357 (tpt) REVERT: D 17 GLN cc_start: 0.4808 (mm-40) cc_final: 0.4584 (mp10) REVERT: D 24 ASN cc_start: 0.3470 (t0) cc_final: 0.3194 (t0) REVERT: D 138 HIS cc_start: 0.5854 (m90) cc_final: 0.5234 (t-90) REVERT: E 34 MET cc_start: 0.7988 (mtp) cc_final: 0.7633 (mmt) REVERT: G 22 MET cc_start: 0.8377 (OUTLIER) cc_final: 0.7720 (mmm) REVERT: G 35 GLU cc_start: 0.3864 (tp30) cc_final: 0.2786 (tp30) REVERT: G 52 MET cc_start: 0.7036 (tpt) cc_final: 0.6812 (mmm) REVERT: d 71 GLU cc_start: 0.8786 (OUTLIER) cc_final: 0.8553 (tp30) REVERT: e 94 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.8050 (pp20) outliers start: 39 outliers final: 27 residues processed: 194 average time/residue: 0.2145 time to fit residues: 73.1481 Evaluate side-chains 194 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 163 time to evaluate : 1.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 383 GLN Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 1132 LYS Chi-restraints excluded: chain A residue 1205 LEU Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain B residue 1186 LYS Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain G residue 22 MET Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain H residue 15 VAL Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 49 ILE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain d residue 71 GLU Chi-restraints excluded: chain e residue 94 GLU Chi-restraints excluded: chain f residue 59 LYS Chi-restraints excluded: chain h residue 65 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 281 optimal weight: 0.9990 chunk 256 optimal weight: 10.0000 chunk 50 optimal weight: 0.9980 chunk 412 optimal weight: 10.0000 chunk 174 optimal weight: 5.9990 chunk 246 optimal weight: 4.9990 chunk 64 optimal weight: 0.8980 chunk 360 optimal weight: 1.9990 chunk 480 optimal weight: 7.9990 chunk 460 optimal weight: 40.0000 chunk 285 optimal weight: 20.0000 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 103 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4186 r_free = 0.4186 target = 0.075675 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.058565 restraints weight = 284935.394| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.057822 restraints weight = 192599.143| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.058000 restraints weight = 167555.352| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3648 r_free = 0.3648 target = 0.058109 restraints weight = 134424.410| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3649 r_free = 0.3649 target = 0.058138 restraints weight = 124485.145| |-----------------------------------------------------------------------------| r_work (final): 0.3583 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7418 moved from start: 0.5348 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 44870 Z= 0.134 Angle : 0.545 14.134 61927 Z= 0.288 Chirality : 0.039 0.236 6955 Planarity : 0.004 0.071 6891 Dihedral : 21.391 177.576 8585 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.05 % Favored : 96.93 % Rotamer: Outliers : 0.94 % Allowed : 12.50 % Favored : 86.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.87 (0.13), residues: 4589 helix: 1.76 (0.12), residues: 1854 sheet: -0.30 (0.20), residues: 634 loop : -0.13 (0.14), residues: 2101 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 156 TYR 0.022 0.001 TYR B 931 PHE 0.019 0.001 PHE G 109 TRP 0.012 0.001 TRP A1307 HIS 0.003 0.001 HIS h 109 Details of bonding type rmsd covalent geometry : bond 0.00296 (44839) covalent geometry : angle 0.54101 (61888) hydrogen bonds : bond 0.03585 ( 2043) hydrogen bonds : angle 4.16269 ( 5523) metal coordination : bond 0.00492 ( 31) metal coordination : angle 2.60789 ( 39) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 168 time to evaluate : 1.440 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 122 MET cc_start: 0.5533 (mtt) cc_final: 0.4854 (mtm) REVERT: A 132 LYS cc_start: 0.7865 (OUTLIER) cc_final: 0.7308 (tptp) REVERT: A 253 MET cc_start: 0.5365 (tmm) cc_final: 0.4226 (mtm) REVERT: A 282 MET cc_start: 0.5564 (mmp) cc_final: 0.5277 (ppp) REVERT: A 305 MET cc_start: 0.8676 (mmt) cc_final: 0.8456 (mmt) REVERT: A 383 GLN cc_start: 0.7710 (OUTLIER) cc_final: 0.7387 (pp30) REVERT: A 709 MET cc_start: 0.6662 (ttm) cc_final: 0.6197 (ttm) REVERT: A 770 MET cc_start: 0.7872 (tpp) cc_final: 0.7548 (tpt) REVERT: A 921 LEU cc_start: 0.7602 (OUTLIER) cc_final: 0.7371 (mp) REVERT: A 1320 MET cc_start: 0.8118 (ttp) cc_final: 0.7745 (ptm) REVERT: A 1401 MET cc_start: 0.8006 (mmm) cc_final: 0.7659 (mtt) REVERT: B 702 MET cc_start: 0.8569 (tpt) cc_final: 0.8350 (tpt) REVERT: D 17 GLN cc_start: 0.4740 (mm-40) cc_final: 0.4525 (mp10) REVERT: D 24 ASN cc_start: 0.3487 (t0) cc_final: 0.3203 (t0) REVERT: D 138 HIS cc_start: 0.5877 (m90) cc_final: 0.5162 (t-90) REVERT: D 176 ASP cc_start: 0.8271 (OUTLIER) cc_final: 0.8007 (p0) REVERT: E 34 MET cc_start: 0.7893 (mtp) cc_final: 0.7600 (mmt) REVERT: G 22 MET cc_start: 0.8366 (OUTLIER) cc_final: 0.7788 (mmm) REVERT: G 35 GLU cc_start: 0.3677 (tp30) cc_final: 0.2752 (tp30) REVERT: G 52 MET cc_start: 0.7021 (tpt) cc_final: 0.6813 (mmm) REVERT: L 66 MET cc_start: 0.6603 (tpp) cc_final: 0.6210 (tpt) REVERT: d 62 MET cc_start: 0.7790 (mtp) cc_final: 0.7218 (mmm) REVERT: d 71 GLU cc_start: 0.8784 (OUTLIER) cc_final: 0.8553 (tp30) REVERT: d 111 VAL cc_start: 0.2179 (OUTLIER) cc_final: 0.1973 (t) REVERT: e 94 GLU cc_start: 0.8399 (OUTLIER) cc_final: 0.8042 (pp20) outliers start: 38 outliers final: 28 residues processed: 197 average time/residue: 0.2339 time to fit residues: 80.2061 Evaluate side-chains 199 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 163 time to evaluate : 1.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 132 LYS Chi-restraints excluded: chain A residue 383 GLN Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 921 LEU Chi-restraints excluded: chain A residue 1034 LEU Chi-restraints excluded: chain A residue 1132 LYS Chi-restraints excluded: chain B residue 42 MET Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain B residue 1186 LYS Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 176 ASP Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain G residue 22 MET Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain H residue 15 VAL Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 49 ILE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain d residue 71 GLU Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain e residue 94 GLU Chi-restraints excluded: chain f residue 59 LYS Chi-restraints excluded: chain h residue 65 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 486 optimal weight: 20.0000 chunk 283 optimal weight: 0.0770 chunk 33 optimal weight: 0.5980 chunk 317 optimal weight: 8.9990 chunk 482 optimal weight: 6.9990 chunk 452 optimal weight: 0.3980 chunk 251 optimal weight: 0.7980 chunk 272 optimal weight: 3.9990 chunk 400 optimal weight: 10.0000 chunk 44 optimal weight: 6.9990 chunk 190 optimal weight: 0.3980 overall best weight: 0.4538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 651 GLN A 967 GLN ** G 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 52 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4216 r_free = 0.4216 target = 0.076597 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.058983 restraints weight = 292714.440| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3665 r_free = 0.3665 target = 0.058615 restraints weight = 183853.255| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.058737 restraints weight = 139822.755| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3674 r_free = 0.3674 target = 0.058808 restraints weight = 124511.007| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.058827 restraints weight = 113040.817| |-----------------------------------------------------------------------------| r_work (final): 0.3595 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7393 moved from start: 0.5377 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 44870 Z= 0.106 Angle : 0.525 14.206 61927 Z= 0.277 Chirality : 0.039 0.213 6955 Planarity : 0.004 0.071 6891 Dihedral : 21.244 178.291 8585 Min Nonbonded Distance : 1.977 Molprobity Statistics. All-atom Clashscore : 7.02 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.53 % Favored : 97.45 % Rotamer: Outliers : 0.79 % Allowed : 12.65 % Favored : 86.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.07 (0.13), residues: 4589 helix: 1.91 (0.12), residues: 1851 sheet: -0.09 (0.21), residues: 609 loop : -0.04 (0.14), residues: 2129 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG K 89 TYR 0.024 0.001 TYR B 931 PHE 0.020 0.001 PHE G 109 TRP 0.012 0.001 TRP A1307 HIS 0.008 0.001 HIS A 83 Details of bonding type rmsd covalent geometry : bond 0.00227 (44839) covalent geometry : angle 0.52146 (61888) hydrogen bonds : bond 0.03172 ( 2043) hydrogen bonds : angle 3.96274 ( 5523) metal coordination : bond 0.00247 ( 31) metal coordination : angle 2.31237 ( 39) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9178 Ramachandran restraints generated. 4589 Oldfield, 0 Emsley, 4589 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 205 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 173 time to evaluate : 1.522 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 108 MET cc_start: 0.3691 (tmm) cc_final: 0.3079 (tmm) REVERT: A 122 MET cc_start: 0.5157 (mtt) cc_final: 0.4523 (mtm) REVERT: A 253 MET cc_start: 0.5536 (tmm) cc_final: 0.4139 (mtp) REVERT: A 282 MET cc_start: 0.5652 (mmp) cc_final: 0.5285 (ppp) REVERT: A 305 MET cc_start: 0.8629 (mmt) cc_final: 0.8360 (mmt) REVERT: A 457 MET cc_start: 0.8243 (mtt) cc_final: 0.7925 (mtt) REVERT: A 709 MET cc_start: 0.6543 (ttm) cc_final: 0.6140 (ttm) REVERT: A 770 MET cc_start: 0.7513 (tpp) cc_final: 0.7237 (tpt) REVERT: A 1320 MET cc_start: 0.8086 (ttp) cc_final: 0.7688 (ptm) REVERT: D 24 ASN cc_start: 0.3438 (t0) cc_final: 0.3151 (t0) REVERT: D 138 HIS cc_start: 0.6037 (m90) cc_final: 0.5333 (t-90) REVERT: D 176 ASP cc_start: 0.8285 (OUTLIER) cc_final: 0.8038 (p0) REVERT: E 34 MET cc_start: 0.7691 (mtp) cc_final: 0.7395 (mmt) REVERT: E 92 MET cc_start: 0.6915 (mmm) cc_final: 0.6611 (mmm) REVERT: G 22 MET cc_start: 0.8378 (OUTLIER) cc_final: 0.8079 (mmm) REVERT: L 66 MET cc_start: 0.6673 (tpp) cc_final: 0.6363 (tpt) REVERT: d 62 MET cc_start: 0.7830 (mtp) cc_final: 0.7203 (mmm) REVERT: d 111 VAL cc_start: 0.2182 (OUTLIER) cc_final: 0.1975 (t) REVERT: e 94 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.8092 (pp20) REVERT: h 59 MET cc_start: 0.4377 (tmm) cc_final: 0.3469 (tmm) outliers start: 32 outliers final: 17 residues processed: 195 average time/residue: 0.2128 time to fit residues: 73.1945 Evaluate side-chains 184 residues out of total 4056 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 163 time to evaluate : 1.351 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 1211 MET Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 176 ASP Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain G residue 22 MET Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain H residue 15 VAL Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain e residue 94 GLU Chi-restraints excluded: chain f residue 59 LYS Chi-restraints excluded: chain f residue 84 MET Chi-restraints excluded: chain h residue 65 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 487 random chunks: chunk 183 optimal weight: 5.9990 chunk 361 optimal weight: 7.9990 chunk 350 optimal weight: 0.0370 chunk 482 optimal weight: 3.9990 chunk 143 optimal weight: 10.0000 chunk 360 optimal weight: 9.9990 chunk 346 optimal weight: 10.0000 chunk 321 optimal weight: 7.9990 chunk 353 optimal weight: 4.9990 chunk 431 optimal weight: 7.9990 chunk 257 optimal weight: 10.0000 overall best weight: 4.6066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 364 GLN A 651 GLN A 967 GLN B 215 GLN C 252 GLN I 22 ASN J 52 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4155 r_free = 0.4155 target = 0.074397 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3664 r_free = 0.3664 target = 0.057928 restraints weight = 296080.123| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.056713 restraints weight = 240913.673| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.056980 restraints weight = 214281.176| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.057035 restraints weight = 169162.906| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.057078 restraints weight = 158475.614| |-----------------------------------------------------------------------------| r_work (final): 0.3554 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7474 moved from start: 0.5770 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.075 44870 Z= 0.235 Angle : 0.658 16.684 61927 Z= 0.339 Chirality : 0.042 0.195 6955 Planarity : 0.005 0.078 6891 Dihedral : 21.372 176.640 8585 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 10.41 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.92 % Favored : 96.06 % Rotamer: Outliers : 0.91 % Allowed : 12.67 % Favored : 86.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.49 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.76 (0.13), residues: 4589 helix: 1.59 (0.12), residues: 1868 sheet: -0.38 (0.20), residues: 630 loop : -0.12 (0.14), residues: 2091 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.028 0.001 ARG C 33 TYR 0.022 0.002 TYR C 81 PHE 0.037 0.002 PHE C 178 TRP 0.013 0.002 TRP A1307 HIS 0.006 0.001 HIS A 400 Details of bonding type rmsd covalent geometry : bond 0.00525 (44839) covalent geometry : angle 0.65226 (61888) hydrogen bonds : bond 0.04605 ( 2043) hydrogen bonds : angle 4.33901 ( 5523) metal coordination : bond 0.01144 ( 31) metal coordination : angle 3.50806 ( 39) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6456.12 seconds wall clock time: 112 minutes 52.61 seconds (6772.61 seconds total)