Starting phenix.real_space_refine on Sun May 18 05:14:40 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7y83_33679/05_2025/7y83_33679.cif Found real_map, /net/cci-nas-00/data/ceres_data/7y83_33679/05_2025/7y83_33679.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.93 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7y83_33679/05_2025/7y83_33679.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7y83_33679/05_2025/7y83_33679.map" model { file = "/net/cci-nas-00/data/ceres_data/7y83_33679/05_2025/7y83_33679.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7y83_33679/05_2025/7y83_33679.cif" } resolution = 2.93 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.194 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 4 6.06 5 P 59 5.49 5 Mg 1 5.21 5 S 54 5.16 5 C 10165 2.51 5 N 2832 2.21 5 O 3185 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 39 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 16300 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 9841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1221, 9841 Classifications: {'peptide': 1221} Link IDs: {'PTRANS': 57, 'TRANS': 1163} Chain breaks: 10 Chain: "B" Number of atoms: 757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 757 Classifications: {'RNA': 36} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 10, 'rna3p_pur': 5, 'rna3p_pyr': 11} Link IDs: {'rna2p': 20, 'rna3p': 15} Chain: "C" Number of atoms: 499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 499 Classifications: {'RNA': 23} Modifications used: {'rna2p_pur': 2, 'rna2p_pyr': 3, 'rna3p_pur': 13, 'rna3p_pyr': 5} Link IDs: {'rna2p': 4, 'rna3p': 18} Chain: "D" Number of atoms: 5198 Number of conformers: 1 Conformer: "" Number of residues, atoms: 640, 5198 Classifications: {'peptide': 640} Link IDs: {'PTRANS': 18, 'TRANS': 621} Chain breaks: 7 Chain: "A" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' MG': 1, ' ZN': 4} Classifications: {'undetermined': 5} Link IDs: {None: 4} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 5607 SG CYS A 750 57.794 37.629 86.522 1.00 61.47 S ATOM 5620 SG CYS A 752 60.495 38.229 84.299 1.00 70.59 S ATOM 5642 SG CYS A 755 58.314 41.212 85.509 1.00 55.64 S ATOM 3532 SG CYS A 491 51.998 54.037 109.845 1.00 58.61 S ATOM 3600 SG CYS A 501 50.556 53.661 113.214 1.00 52.17 S ATOM 3614 SG CYS A 503 53.912 55.703 112.412 1.00 34.79 S ATOM 3636 SG CYS A 506 50.622 57.124 111.245 1.00 19.20 S ATOM 7502 SG CYS A1018 48.595 37.915 50.331 1.00 73.90 S ATOM 7698 SG CYS A1406 48.536 36.234 53.762 1.00 67.74 S ATOM 7749 SG CYS A1414 51.772 36.647 51.673 1.00 66.74 S ATOM 7766 SG CYS A1417 50.371 39.562 53.406 1.00 69.54 S ATOM 668 SG CYS A 88 39.646 69.655 135.709 1.00 45.02 S ATOM 939 SG CYS A 121 37.304 71.424 138.127 1.00 67.64 S ATOM 985 SG CYS A 127 38.123 72.925 134.705 1.00 56.97 S ATOM 1009 SG CYS A 130 35.985 69.764 134.962 1.00 42.23 S Time building chain proxies: 8.80, per 1000 atoms: 0.54 Number of scatterers: 16300 At special positions: 0 Unit cell: (105.6, 102.3, 160.6, 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 4 29.99 S 54 16.00 P 59 15.00 Mg 1 11.99 O 3185 8.00 N 2832 7.00 C 10165 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: 4.08 Conformation dependent library (CDL) restraints added in 1.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1801 " pdb="ZN ZN A1801 " - pdb=" ND1 HIS A 747 " pdb="ZN ZN A1801 " - pdb=" SG CYS A 750 " pdb="ZN ZN A1801 " - pdb=" SG CYS A 752 " pdb="ZN ZN A1801 " - pdb=" SG CYS A 755 " pdb=" ZN A1802 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 491 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 506 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 503 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 501 " pdb=" ZN A1803 " pdb="ZN ZN A1803 " - pdb=" SG CYS A1414 " pdb="ZN ZN A1803 " - pdb=" SG CYS A1417 " pdb="ZN ZN A1803 " - pdb=" SG CYS A1018 " pdb="ZN ZN A1803 " - pdb=" SG CYS A1406 " pdb=" ZN A1805 " pdb="ZN ZN A1805 " - pdb=" SG CYS A 88 " pdb="ZN ZN A1805 " - pdb=" SG CYS A 127 " pdb="ZN ZN A1805 " - pdb=" SG CYS A 130 " pdb="ZN ZN A1805 " - pdb=" SG CYS A 121 " Number of angles added : 21 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3442 Finding SS restraints... Secondary structure from input PDB file: 77 helices and 25 sheets defined 43.1% alpha, 15.9% beta 15 base pairs and 21 stacking pairs defined. Time for finding SS restraints: 5.62 Creating SS restraints... Processing helix chain 'A' and resid 25 through 30 removed outlier: 3.972A pdb=" N LYS A 30 " --> pdb=" O TRP A 26 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 38 Processing helix chain 'A' and resid 59 through 78 Processing helix chain 'A' and resid 127 through 134 Processing helix chain 'A' and resid 145 through 149 removed outlier: 3.643A pdb=" N ASP A 148 " --> pdb=" O ARG A 145 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N TYR A 149 " --> pdb=" O ASN A 146 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 145 through 149' Processing helix chain 'A' and resid 168 through 172 removed outlier: 3.740A pdb=" N ILE A 172 " --> pdb=" O ARG A 168 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 168 through 172' Processing helix chain 'A' and resid 213 through 215 No H-bonds generated for 'chain 'A' and resid 213 through 215' Processing helix chain 'A' and resid 216 through 227 Processing helix chain 'A' and resid 269 through 287 Processing helix chain 'A' and resid 291 through 303 removed outlier: 4.198A pdb=" N ILE A 295 " --> pdb=" O GLU A 291 " (cutoff:3.500A) Processing helix chain 'A' and resid 304 through 307 removed outlier: 3.823A pdb=" N GLY A 307 " --> pdb=" O ARG A 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 304 through 307' Processing helix chain 'A' and resid 308 through 313 Processing helix chain 'A' and resid 339 through 350 Processing helix chain 'A' and resid 354 through 374 Processing helix chain 'A' and resid 471 through 488 Processing helix chain 'A' and resid 503 through 511 Processing helix chain 'A' and resid 569 through 580 Processing helix chain 'A' and resid 594 through 598 Processing helix chain 'A' and resid 617 through 625 Processing helix chain 'A' and resid 626 through 628 No H-bonds generated for 'chain 'A' and resid 626 through 628' Processing helix chain 'A' and resid 630 through 637 Processing helix chain 'A' and resid 654 through 657 Processing helix chain 'A' and resid 658 through 664 Processing helix chain 'A' and resid 686 through 693 removed outlier: 3.770A pdb=" N THR A 692 " --> pdb=" O ILE A 688 " (cutoff:3.500A) Processing helix chain 'A' and resid 723 through 739 Processing helix chain 'A' and resid 752 through 759 Processing helix chain 'A' and resid 776 through 780 removed outlier: 3.644A pdb=" N PHE A 780 " --> pdb=" O GLY A 777 " (cutoff:3.500A) Processing helix chain 'A' and resid 831 through 847 Processing helix chain 'A' and resid 855 through 859 removed outlier: 3.684A pdb=" N GLY A 859 " --> pdb=" O GLY A 856 " (cutoff:3.500A) Processing helix chain 'A' and resid 908 through 914 removed outlier: 3.786A pdb=" N LYS A 912 " --> pdb=" O HIS A 908 " (cutoff:3.500A) Processing helix chain 'A' and resid 999 through 1015 Processing helix chain 'A' and resid 1394 through 1399 removed outlier: 3.648A pdb=" N LYS A1398 " --> pdb=" O THR A1394 " (cutoff:3.500A) Processing helix chain 'A' and resid 1414 through 1421 Processing helix chain 'A' and resid 1463 through 1468 removed outlier: 3.610A pdb=" N SER A1467 " --> pdb=" O ARG A1463 " (cutoff:3.500A) Processing helix chain 'A' and resid 1485 through 1493 removed outlier: 3.926A pdb=" N ILE A1489 " --> pdb=" O ASN A1485 " (cutoff:3.500A) Processing helix chain 'A' and resid 1493 through 1501 Processing helix chain 'A' and resid 1528 through 1540 Processing helix chain 'A' and resid 1552 through 1556 Processing helix chain 'A' and resid 1583 through 1603 Processing helix chain 'A' and resid 1615 through 1618 removed outlier: 3.619A pdb=" N VAL A1618 " --> pdb=" O GLN A1615 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1615 through 1618' Processing helix chain 'A' and resid 1619 through 1629 Processing helix chain 'A' and resid 1662 through 1668 removed outlier: 3.962A pdb=" N ASP A1668 " --> pdb=" O LYS A1664 " (cutoff:3.500A) Processing helix chain 'A' and resid 1673 through 1682 Processing helix chain 'D' and resid 16 through 33 removed outlier: 3.629A pdb=" N ASN D 33 " --> pdb=" O ASP D 29 " (cutoff:3.500A) Processing helix chain 'D' and resid 37 through 60 removed outlier: 3.589A pdb=" N LYS D 43 " --> pdb=" O VAL D 39 " (cutoff:3.500A) Processing helix chain 'D' and resid 64 through 81 Processing helix chain 'D' and resid 90 through 110 removed outlier: 3.507A pdb=" N LYS D 94 " --> pdb=" O PRO D 90 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS D 110 " --> pdb=" O ARG D 106 " (cutoff:3.500A) Processing helix chain 'D' and resid 117 through 136 Processing helix chain 'D' and resid 141 through 155 Processing helix chain 'D' and resid 163 through 177 removed outlier: 3.695A pdb=" N ILE D 167 " --> pdb=" O TYR D 163 " (cutoff:3.500A) Processing helix chain 'D' and resid 180 through 182 No H-bonds generated for 'chain 'D' and resid 180 through 182' Processing helix chain 'D' and resid 183 through 190 Processing helix chain 'D' and resid 194 through 205 removed outlier: 3.616A pdb=" N ILE D 205 " --> pdb=" O ALA D 201 " (cutoff:3.500A) Processing helix chain 'D' and resid 208 through 224 removed outlier: 3.650A pdb=" N LYS D 224 " --> pdb=" O THR D 220 " (cutoff:3.500A) Processing helix chain 'D' and resid 230 through 246 removed outlier: 4.153A pdb=" N ASP D 234 " --> pdb=" O HIS D 230 " (cutoff:3.500A) Processing helix chain 'D' and resid 250 through 267 Processing helix chain 'D' and resid 270 through 277 removed outlier: 4.012A pdb=" N ARG D 275 " --> pdb=" O THR D 271 " (cutoff:3.500A) Processing helix chain 'D' and resid 278 through 280 No H-bonds generated for 'chain 'D' and resid 278 through 280' Processing helix chain 'D' and resid 281 through 296 removed outlier: 3.864A pdb=" N TYR D 285 " --> pdb=" O HIS D 281 " (cutoff:3.500A) Processing helix chain 'D' and resid 304 through 320 removed outlier: 3.740A pdb=" N LEU D 320 " --> pdb=" O ILE D 316 " (cutoff:3.500A) Processing helix chain 'D' and resid 322 through 329 Processing helix chain 'D' and resid 342 through 357 Processing helix chain 'D' and resid 433 through 450 Processing helix chain 'D' and resid 451 through 453 No H-bonds generated for 'chain 'D' and resid 451 through 453' Processing helix chain 'D' and resid 454 through 469 Processing helix chain 'D' and resid 470 through 474 Processing helix chain 'D' and resid 489 through 495 Processing helix chain 'D' and resid 496 through 500 removed outlier: 3.632A pdb=" N SER D 500 " --> pdb=" O LEU D 497 " (cutoff:3.500A) Processing helix chain 'D' and resid 509 through 514 removed outlier: 3.998A pdb=" N ASN D 513 " --> pdb=" O LEU D 509 " (cutoff:3.500A) Processing helix chain 'D' and resid 521 through 525 Processing helix chain 'D' and resid 566 through 572 Processing helix chain 'D' and resid 592 through 595 Processing helix chain 'D' and resid 607 through 611 Processing helix chain 'D' and resid 644 through 652 removed outlier: 3.528A pdb=" N ILE D 652 " --> pdb=" O ALA D 648 " (cutoff:3.500A) Processing helix chain 'D' and resid 665 through 675 removed outlier: 3.675A pdb=" N THR D 669 " --> pdb=" O ARG D 665 " (cutoff:3.500A) Processing helix chain 'D' and resid 683 through 691 removed outlier: 3.704A pdb=" N TRP D 687 " --> pdb=" O LYS D 683 " (cutoff:3.500A) Processing helix chain 'D' and resid 699 through 708 removed outlier: 3.884A pdb=" N ALA D 708 " --> pdb=" O TYR D 704 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 151 through 153 removed outlier: 6.701A pdb=" N SER A 56 " --> pdb=" O LEU A 158 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N ARG A 19 " --> pdb=" O ALA A 42 " (cutoff:3.500A) removed outlier: 7.919A pdb=" N TRP A 44 " --> pdb=" O ARG A 19 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N VAL A 21 " --> pdb=" O TRP A 44 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N TRP A 46 " --> pdb=" O VAL A 21 " (cutoff:3.500A) removed outlier: 8.411A pdb=" N GLU A 22 " --> pdb=" O ARG A 193 " (cutoff:3.500A) removed outlier: 12.858A pdb=" N ARG A 193 " --> pdb=" O GLU A 22 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 151 through 153 Processing sheet with id=AA3, first strand: chain 'A' and resid 81 through 82 Processing sheet with id=AA4, first strand: chain 'A' and resid 109 through 111 Processing sheet with id=AA5, first strand: chain 'A' and resid 180 through 181 removed outlier: 6.927A pdb=" N ARG A 180 " --> pdb=" O LYS A 189 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 333 through 334 Processing sheet with id=AA7, first strand: chain 'A' and resid 379 through 380 Processing sheet with id=AA8, first strand: chain 'A' and resid 512 through 514 removed outlier: 6.623A pdb=" N VAL A 419 " --> pdb=" O ILE A 607 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE A 607 " --> pdb=" O VAL A 419 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 431 through 432 removed outlier: 3.945A pdb=" N ASN A 459 " --> pdb=" O VAL A 432 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 469 through 470 Processing sheet with id=AB2, first strand: chain 'A' and resid 526 through 533 removed outlier: 9.989A pdb=" N GLU A 526 " --> pdb=" O ASP A 547 " (cutoff:3.500A) removed outlier: 9.050A pdb=" N ASP A 547 " --> pdb=" O GLU A 526 " (cutoff:3.500A) removed outlier: 10.802A pdb=" N ARG A 528 " --> pdb=" O LEU A 545 " (cutoff:3.500A) removed outlier: 9.225A pdb=" N LEU A 545 " --> pdb=" O ARG A 528 " (cutoff:3.500A) removed outlier: 10.234A pdb=" N ARG A 530 " --> pdb=" O GLY A 543 " (cutoff:3.500A) removed outlier: 9.581A pdb=" N GLY A 543 " --> pdb=" O ARG A 530 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N ALA A 532 " --> pdb=" O GLU A 541 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 610 through 612 Processing sheet with id=AB4, first strand: chain 'A' and resid 703 through 704 removed outlier: 5.764A pdb=" N PHE A 720 " --> pdb=" O LEU A 774 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 703 through 704 removed outlier: 5.764A pdb=" N PHE A 720 " --> pdb=" O LEU A 774 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 707 through 708 Processing sheet with id=AB7, first strand: chain 'A' and resid 787 through 790 Processing sheet with id=AB8, first strand: chain 'A' and resid 920 through 921 Processing sheet with id=AB9, first strand: chain 'A' and resid 924 through 927 Processing sheet with id=AC1, first strand: chain 'A' and resid 991 through 992 removed outlier: 6.223A pdb=" N LEU A 996 " --> pdb=" O TYR A1436 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N VAL A1517 " --> pdb=" O GLU A1437 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ASN A1516 " --> pdb=" O THR A 960 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ASN A1526 " --> pdb=" O LEU A 950 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N LEU A 950 " --> pdb=" O ASN A1526 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N SER A 951 " --> pdb=" O THR A1569 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N THR A1569 " --> pdb=" O SER A 951 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N LYS A 953 " --> pdb=" O LEU A1567 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N LEU A1567 " --> pdb=" O LYS A 953 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ASN A 955 " --> pdb=" O ASP A1565 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 1429 through 1431 removed outlier: 3.852A pdb=" N ASN A1516 " --> pdb=" O THR A 960 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ASN A1526 " --> pdb=" O LEU A 950 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N LEU A 950 " --> pdb=" O ASN A1526 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N SER A 951 " --> pdb=" O THR A1569 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N THR A1569 " --> pdb=" O SER A 951 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N LYS A 953 " --> pdb=" O LEU A1567 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N LEU A1567 " --> pdb=" O LYS A 953 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ASN A 955 " --> pdb=" O ASP A1565 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 985 through 987 removed outlier: 6.345A pdb=" N LYS A 985 " --> pdb=" O THR A1508 " (cutoff:3.500A) removed outlier: 8.057A pdb=" N GLU A1510 " --> pdb=" O LYS A 985 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N TYR A 987 " --> pdb=" O GLU A1510 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 425 through 427 removed outlier: 6.111A pdb=" N VAL D 484 " --> pdb=" O CYS D 517 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 406 through 407 Processing sheet with id=AC6, first strand: chain 'D' and resid 580 through 582 removed outlier: 6.213A pdb=" N LEU D 580 " --> pdb=" O ILE D 623 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'D' and resid 585 through 587 removed outlier: 4.184A pdb=" N HIS D 585 " --> pdb=" O LYS D 599 " (cutoff:3.500A) 652 hydrogen bonds defined for protein. 1827 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 39 hydrogen bonds 78 hydrogen bond angles 0 basepair planarities 15 basepair parallelities 21 stacking parallelities Total time for adding SS restraints: 6.96 Time building geometry restraints manager: 4.69 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 4595 1.33 - 1.45: 3256 1.45 - 1.57: 8737 1.57 - 1.69: 116 1.69 - 1.81: 74 Bond restraints: 16778 Sorted by residual: bond pdb=" CB PRO D 397 " pdb=" CG PRO D 397 " ideal model delta sigma weight residual 1.492 1.573 -0.081 5.00e-02 4.00e+02 2.64e+00 bond pdb=" CG1 ILE D 169 " pdb=" CD1 ILE D 169 " ideal model delta sigma weight residual 1.513 1.457 0.056 3.90e-02 6.57e+02 2.09e+00 bond pdb=" C THR A 556 " pdb=" N PHE A 557 " ideal model delta sigma weight residual 1.333 1.296 0.036 2.74e-02 1.33e+03 1.75e+00 bond pdb=" CB PRO A 694 " pdb=" CG PRO A 694 " ideal model delta sigma weight residual 1.492 1.557 -0.065 5.00e-02 4.00e+02 1.71e+00 bond pdb=" CG1 ILE D 712 " pdb=" CD1 ILE D 712 " ideal model delta sigma weight residual 1.513 1.464 0.049 3.90e-02 6.57e+02 1.59e+00 ... (remaining 16773 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.55: 22360 1.55 - 3.10: 417 3.10 - 4.64: 93 4.64 - 6.19: 16 6.19 - 7.74: 10 Bond angle restraints: 22896 Sorted by residual: angle pdb=" CA PRO D 397 " pdb=" N PRO D 397 " pdb=" CD PRO D 397 " ideal model delta sigma weight residual 112.00 106.54 5.46 1.40e+00 5.10e-01 1.52e+01 angle pdb=" O4' G B 47 " pdb=" C1' G B 47 " pdb=" N9 G B 47 " ideal model delta sigma weight residual 108.20 113.76 -5.56 1.50e+00 4.44e-01 1.38e+01 angle pdb=" CA TYR D 696 " pdb=" CB TYR D 696 " pdb=" CG TYR D 696 " ideal model delta sigma weight residual 113.90 120.14 -6.24 1.80e+00 3.09e-01 1.20e+01 angle pdb=" CG ARG A 208 " pdb=" CD ARG A 208 " pdb=" NE ARG A 208 " ideal model delta sigma weight residual 112.00 118.46 -6.46 2.20e+00 2.07e-01 8.61e+00 angle pdb=" CA ARG A 51 " pdb=" CB ARG A 51 " pdb=" CG ARG A 51 " ideal model delta sigma weight residual 114.10 119.83 -5.73 2.00e+00 2.50e-01 8.21e+00 ... (remaining 22891 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.69: 9471 35.69 - 71.37: 608 71.37 - 107.06: 47 107.06 - 142.75: 0 142.75 - 178.43: 2 Dihedral angle restraints: 10128 sinusoidal: 4778 harmonic: 5350 Sorted by residual: dihedral pdb=" O4' U C 20 " pdb=" C1' U C 20 " pdb=" N1 U C 20 " pdb=" C2 U C 20 " ideal model delta sinusoidal sigma weight residual -128.00 50.43 -178.43 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" O4' U C 14 " pdb=" C1' U C 14 " pdb=" N1 U C 14 " pdb=" C2 U C 14 " ideal model delta sinusoidal sigma weight residual 232.00 64.47 167.53 1 1.70e+01 3.46e-03 6.57e+01 dihedral pdb=" O4' U B 41 " pdb=" C1' U B 41 " pdb=" N1 U B 41 " pdb=" C2 U B 41 " ideal model delta sinusoidal sigma weight residual -128.00 -69.65 -58.35 1 1.70e+01 3.46e-03 1.58e+01 ... (remaining 10125 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.059: 2157 0.059 - 0.117: 315 0.117 - 0.176: 31 0.176 - 0.234: 1 0.234 - 0.293: 2 Chirality restraints: 2506 Sorted by residual: chirality pdb=" CB ILE D 169 " pdb=" CA ILE D 169 " pdb=" CG1 ILE D 169 " pdb=" CG2 ILE D 169 " both_signs ideal model delta sigma weight residual False 2.64 2.35 0.29 2.00e-01 2.50e+01 2.15e+00 chirality pdb=" C1' G B 47 " pdb=" O4' G B 47 " pdb=" C2' G B 47 " pdb=" N9 G B 47 " both_signs ideal model delta sigma weight residual False 2.44 2.16 0.28 2.00e-01 2.50e+01 1.93e+00 chirality pdb=" CB ILE A1619 " pdb=" CA ILE A1619 " pdb=" CG1 ILE A1619 " pdb=" CG2 ILE A1619 " both_signs ideal model delta sigma weight residual False 2.64 2.45 0.19 2.00e-01 2.50e+01 9.15e-01 ... (remaining 2503 not shown) Planarity restraints: 2709 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP D 687 " -0.031 2.00e-02 2.50e+03 2.55e-02 1.62e+01 pdb=" CG TRP D 687 " 0.068 2.00e-02 2.50e+03 pdb=" CD1 TRP D 687 " -0.029 2.00e-02 2.50e+03 pdb=" CD2 TRP D 687 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP D 687 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP D 687 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP D 687 " 0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP D 687 " 0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRP D 687 " -0.007 2.00e-02 2.50e+03 pdb=" CH2 TRP D 687 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL D 396 " 0.052 5.00e-02 4.00e+02 7.59e-02 9.22e+00 pdb=" N PRO D 397 " -0.131 5.00e-02 4.00e+02 pdb=" CA PRO D 397 " 0.037 5.00e-02 4.00e+02 pdb=" CD PRO D 397 " 0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C1' G B 47 " -0.031 2.00e-02 2.50e+03 1.48e-02 6.57e+00 pdb=" N9 G B 47 " 0.040 2.00e-02 2.50e+03 pdb=" C8 G B 47 " -0.000 2.00e-02 2.50e+03 pdb=" N7 G B 47 " -0.002 2.00e-02 2.50e+03 pdb=" C5 G B 47 " -0.001 2.00e-02 2.50e+03 pdb=" C6 G B 47 " 0.000 2.00e-02 2.50e+03 pdb=" O6 G B 47 " -0.009 2.00e-02 2.50e+03 pdb=" N1 G B 47 " -0.002 2.00e-02 2.50e+03 pdb=" C2 G B 47 " -0.001 2.00e-02 2.50e+03 pdb=" N2 G B 47 " 0.003 2.00e-02 2.50e+03 pdb=" N3 G B 47 " 0.001 2.00e-02 2.50e+03 pdb=" C4 G B 47 " 0.001 2.00e-02 2.50e+03 ... (remaining 2706 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.52: 190 2.52 - 3.11: 11976 3.11 - 3.71: 28543 3.71 - 4.30: 40777 4.30 - 4.90: 66897 Nonbonded interactions: 148383 Sorted by model distance: nonbonded pdb=" OD1 ASP A 137 " pdb="MG MG A1804 " model vdw 1.923 2.170 nonbonded pdb=" OP2 U B 26 " pdb="MG MG A1804 " model vdw 1.930 2.170 nonbonded pdb=" OG1 THR A 941 " pdb=" OE1 GLU A 943 " model vdw 2.101 3.040 nonbonded pdb=" O ALA D 588 " pdb=" OG SER D 596 " model vdw 2.129 3.040 nonbonded pdb=" OG SER A1001 " pdb=" OP1 G B 47 " model vdw 2.137 3.040 ... (remaining 148378 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.050 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.670 Check model and map are aligned: 0.120 Set scattering table: 0.170 Process input model: 43.740 Find NCS groups from input model: 0.130 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:10.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 56.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7699 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 16794 Z= 0.154 Angle : 0.593 11.509 22917 Z= 0.304 Chirality : 0.041 0.293 2506 Planarity : 0.005 0.085 2709 Dihedral : 20.604 178.432 6686 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 18.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 5.52 % Allowed : 32.09 % Favored : 62.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.07 (0.20), residues: 1823 helix: 0.99 (0.20), residues: 680 sheet: -1.41 (0.30), residues: 258 loop : -0.12 (0.21), residues: 885 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.068 0.002 TRP D 687 HIS 0.004 0.001 HIS A 924 PHE 0.028 0.002 PHE D 477 TYR 0.017 0.001 TYR D 696 ARG 0.019 0.001 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.13416 ( 668) hydrogen bonds : angle 6.59021 ( 1905) metal coordination : bond 0.01076 ( 16) metal coordination : angle 4.83521 ( 21) covalent geometry : bond 0.00359 (16778) covalent geometry : angle 0.57477 (22896) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 185 time to evaluate : 1.769 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 752 CYS cc_start: 0.7263 (m) cc_final: 0.6911 (m) REVERT: A 773 GLU cc_start: 0.7742 (OUTLIER) cc_final: 0.7466 (mt-10) REVERT: D 216 MET cc_start: 0.7532 (tpt) cc_final: 0.7101 (tpt) REVERT: D 687 TRP cc_start: 0.8000 (t60) cc_final: 0.7384 (t60) outliers start: 90 outliers final: 87 residues processed: 268 average time/residue: 1.0190 time to fit residues: 311.2905 Evaluate side-chains 266 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 178 time to evaluate : 1.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 103 SER Chi-restraints excluded: chain A residue 117 ASN Chi-restraints excluded: chain A residue 124 GLU Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 352 ASP Chi-restraints excluded: chain A residue 361 MET Chi-restraints excluded: chain A residue 379 THR Chi-restraints excluded: chain A residue 391 SER Chi-restraints excluded: chain A residue 409 GLU Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 473 SER Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 522 SER Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 573 SER Chi-restraints excluded: chain A residue 609 ILE Chi-restraints excluded: chain A residue 611 GLU Chi-restraints excluded: chain A residue 635 LEU Chi-restraints excluded: chain A residue 639 GLU Chi-restraints excluded: chain A residue 641 SER Chi-restraints excluded: chain A residue 675 THR Chi-restraints excluded: chain A residue 680 SER Chi-restraints excluded: chain A residue 688 ILE Chi-restraints excluded: chain A residue 723 LYS Chi-restraints excluded: chain A residue 751 THR Chi-restraints excluded: chain A residue 762 HIS Chi-restraints excluded: chain A residue 773 GLU Chi-restraints excluded: chain A residue 808 TYR Chi-restraints excluded: chain A residue 813 SER Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 839 THR Chi-restraints excluded: chain A residue 840 THR Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 866 ILE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 931 SER Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 962 THR Chi-restraints excluded: chain A residue 986 ASN Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 1029 SER Chi-restraints excluded: chain A residue 1424 ASP Chi-restraints excluded: chain A residue 1443 LEU Chi-restraints excluded: chain A residue 1479 LYS Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain A residue 1647 VAL Chi-restraints excluded: chain A residue 1649 ASN Chi-restraints excluded: chain A residue 1662 THR Chi-restraints excluded: chain A residue 1686 SER Chi-restraints excluded: chain D residue 89 ILE Chi-restraints excluded: chain D residue 104 ILE Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain D residue 205 ILE Chi-restraints excluded: chain D residue 219 CYS Chi-restraints excluded: chain D residue 220 THR Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 250 LEU Chi-restraints excluded: chain D residue 268 GLU Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 287 MET Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 391 LEU Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 401 VAL Chi-restraints excluded: chain D residue 474 CYS Chi-restraints excluded: chain D residue 494 ARG Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 618 LYS Chi-restraints excluded: chain D residue 624 LEU Chi-restraints excluded: chain D residue 652 ILE Chi-restraints excluded: chain D residue 666 SER Chi-restraints excluded: chain D residue 667 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 161 optimal weight: 0.6980 chunk 144 optimal weight: 6.9990 chunk 80 optimal weight: 3.9990 chunk 49 optimal weight: 0.8980 chunk 97 optimal weight: 0.8980 chunk 77 optimal weight: 2.9990 chunk 149 optimal weight: 4.9990 chunk 57 optimal weight: 1.9990 chunk 91 optimal weight: 5.9990 chunk 111 optimal weight: 0.9990 chunk 173 optimal weight: 5.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 306 HIS A 586 ASN ** A 986 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1526 ASN ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 109 ASN ** D 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 699 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4093 r_free = 0.4093 target = 0.180403 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3716 r_free = 0.3716 target = 0.144838 restraints weight = 18305.943| |-----------------------------------------------------------------------------| r_work (start): 0.3712 rms_B_bonded: 1.77 r_work: 0.3584 rms_B_bonded: 2.54 restraints_weight: 0.5000 r_work: 0.3453 rms_B_bonded: 4.25 restraints_weight: 0.2500 r_work (final): 0.3453 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7635 moved from start: 0.0820 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 16794 Z= 0.167 Angle : 0.575 9.484 22917 Z= 0.294 Chirality : 0.041 0.322 2506 Planarity : 0.004 0.053 2709 Dihedral : 17.260 178.435 3075 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 14.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.07 % Favored : 96.93 % Rotamer: Outliers : 6.63 % Allowed : 29.57 % Favored : 63.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.20), residues: 1823 helix: 1.20 (0.20), residues: 692 sheet: -1.40 (0.32), residues: 245 loop : -0.13 (0.21), residues: 886 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP D 687 HIS 0.004 0.001 HIS D 457 PHE 0.020 0.001 PHE D 703 TYR 0.017 0.002 TYR D 76 ARG 0.009 0.001 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.04137 ( 668) hydrogen bonds : angle 5.29180 ( 1905) metal coordination : bond 0.01046 ( 16) metal coordination : angle 4.44240 ( 21) covalent geometry : bond 0.00379 (16778) covalent geometry : angle 0.55972 (22896) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 213 time to evaluate : 1.860 Fit side-chains revert: symmetry clash REVERT: A 8 ILE cc_start: 0.7860 (OUTLIER) cc_final: 0.6948 (pt) REVERT: A 217 LYS cc_start: 0.6424 (OUTLIER) cc_final: 0.6149 (tptm) REVERT: A 218 LYS cc_start: 0.7566 (OUTLIER) cc_final: 0.7336 (pttp) REVERT: A 464 LYS cc_start: 0.6897 (OUTLIER) cc_final: 0.6490 (mmtt) REVERT: A 506 CYS cc_start: 0.8194 (OUTLIER) cc_final: 0.7793 (m) REVERT: A 547 ASP cc_start: 0.8378 (OUTLIER) cc_final: 0.8063 (p0) REVERT: A 633 GLU cc_start: 0.7232 (mp0) cc_final: 0.6959 (mt-10) REVERT: A 752 CYS cc_start: 0.7399 (m) cc_final: 0.6810 (m) REVERT: A 781 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7705 (pm20) REVERT: A 823 ARG cc_start: 0.8397 (ptp-170) cc_final: 0.7806 (ptp-170) REVERT: A 852 LEU cc_start: 0.9227 (OUTLIER) cc_final: 0.8687 (mt) REVERT: A 1004 ARG cc_start: 0.8760 (OUTLIER) cc_final: 0.6983 (ttp-170) REVERT: A 1400 ASP cc_start: 0.5490 (t70) cc_final: 0.5171 (t70) REVERT: A 1463 ARG cc_start: 0.7493 (mmt90) cc_final: 0.7189 (mmt90) REVERT: A 1504 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7623 (pm20) REVERT: D 102 GLU cc_start: 0.6408 (OUTLIER) cc_final: 0.6041 (mt-10) REVERT: D 109 ASN cc_start: 0.7515 (m-40) cc_final: 0.7312 (m-40) REVERT: D 290 LEU cc_start: 0.8173 (OUTLIER) cc_final: 0.7923 (mt) REVERT: D 687 TRP cc_start: 0.8286 (t60) cc_final: 0.7640 (t60) outliers start: 108 outliers final: 47 residues processed: 293 average time/residue: 1.0508 time to fit residues: 348.0155 Evaluate side-chains 244 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 185 time to evaluate : 1.638 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain A residue 33 HIS Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain A residue 217 LYS Chi-restraints excluded: chain A residue 218 LYS Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 352 ASP Chi-restraints excluded: chain A residue 361 MET Chi-restraints excluded: chain A residue 378 SER Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 464 LYS Chi-restraints excluded: chain A residue 501 CYS Chi-restraints excluded: chain A residue 506 CYS Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 575 VAL Chi-restraints excluded: chain A residue 675 THR Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 808 TYR Chi-restraints excluded: chain A residue 826 ILE Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 962 THR Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 1004 ARG Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1394 THR Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1504 GLU Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain A residue 1647 VAL Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 108 ILE Chi-restraints excluded: chain D residue 219 CYS Chi-restraints excluded: chain D residue 220 THR Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 250 LEU Chi-restraints excluded: chain D residue 268 GLU Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 290 LEU Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 343 HIS Chi-restraints excluded: chain D residue 391 LEU Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 494 ARG Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 624 LEU Chi-restraints excluded: chain D residue 667 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 37 optimal weight: 1.9990 chunk 25 optimal weight: 5.9990 chunk 138 optimal weight: 0.5980 chunk 44 optimal weight: 0.0050 chunk 158 optimal weight: 7.9990 chunk 173 optimal weight: 6.9990 chunk 117 optimal weight: 2.9990 chunk 54 optimal weight: 0.9990 chunk 49 optimal weight: 0.8980 chunk 110 optimal weight: 0.9980 chunk 19 optimal weight: 5.9990 overall best weight: 0.6996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 269 HIS ** A 696 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 986 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 699 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4123 r_free = 0.4123 target = 0.183222 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.148226 restraints weight = 18144.958| |-----------------------------------------------------------------------------| r_work (start): 0.3748 rms_B_bonded: 1.75 r_work: 0.3626 rms_B_bonded: 2.49 restraints_weight: 0.5000 r_work: 0.3494 rms_B_bonded: 4.20 restraints_weight: 0.2500 r_work (final): 0.3494 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7590 moved from start: 0.1154 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 16794 Z= 0.131 Angle : 0.540 7.559 22917 Z= 0.277 Chirality : 0.041 0.326 2506 Planarity : 0.004 0.053 2709 Dihedral : 16.831 178.691 2987 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 6.56 % Allowed : 29.51 % Favored : 63.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.20), residues: 1823 helix: 1.39 (0.20), residues: 688 sheet: -1.18 (0.33), residues: 237 loop : -0.19 (0.20), residues: 898 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP D 687 HIS 0.004 0.001 HIS D 457 PHE 0.014 0.001 PHE A 15 TYR 0.015 0.001 TYR D 607 ARG 0.011 0.000 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.03730 ( 668) hydrogen bonds : angle 4.95294 ( 1905) metal coordination : bond 0.00873 ( 16) metal coordination : angle 3.72245 ( 21) covalent geometry : bond 0.00296 (16778) covalent geometry : angle 0.52823 (22896) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 333 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 226 time to evaluate : 1.868 Fit side-chains revert: symmetry clash REVERT: A 8 ILE cc_start: 0.7727 (OUTLIER) cc_final: 0.5892 (tp) REVERT: A 123 LYS cc_start: 0.8162 (OUTLIER) cc_final: 0.7682 (tmtt) REVERT: A 145 ARG cc_start: 0.7504 (mtm-85) cc_final: 0.7262 (mtm-85) REVERT: A 217 LYS cc_start: 0.6506 (OUTLIER) cc_final: 0.6214 (tttt) REVERT: A 352 ASP cc_start: 0.7468 (OUTLIER) cc_final: 0.7265 (p0) REVERT: A 464 LYS cc_start: 0.6843 (OUTLIER) cc_final: 0.6458 (mmtt) REVERT: A 506 CYS cc_start: 0.8160 (OUTLIER) cc_final: 0.7745 (m) REVERT: A 547 ASP cc_start: 0.8380 (OUTLIER) cc_final: 0.8030 (p0) REVERT: A 731 PHE cc_start: 0.8930 (m-80) cc_final: 0.8728 (m-80) REVERT: A 752 CYS cc_start: 0.7607 (m) cc_final: 0.7090 (m) REVERT: A 781 GLU cc_start: 0.7942 (OUTLIER) cc_final: 0.7679 (pm20) REVERT: A 823 ARG cc_start: 0.8377 (ptp-170) cc_final: 0.7722 (ptp-170) REVERT: A 835 LYS cc_start: 0.7088 (OUTLIER) cc_final: 0.6825 (mmtt) REVERT: A 852 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8641 (mt) REVERT: A 950 LEU cc_start: 0.8406 (pt) cc_final: 0.8069 (pp) REVERT: A 1004 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.6967 (ttp-170) REVERT: A 1400 ASP cc_start: 0.5474 (t70) cc_final: 0.5109 (t70) REVERT: A 1463 ARG cc_start: 0.7614 (mmt90) cc_final: 0.7257 (mmt90) REVERT: A 1514 LYS cc_start: 0.6220 (OUTLIER) cc_final: 0.5832 (ttpt) REVERT: D 40 ASP cc_start: 0.7030 (m-30) cc_final: 0.6338 (p0) REVERT: D 102 GLU cc_start: 0.6300 (OUTLIER) cc_final: 0.5980 (mt-10) REVERT: D 357 GLN cc_start: 0.8515 (mt0) cc_final: 0.8242 (mm110) REVERT: D 490 ASP cc_start: 0.8781 (OUTLIER) cc_final: 0.8447 (t70) REVERT: D 687 TRP cc_start: 0.8254 (t60) cc_final: 0.7712 (t60) outliers start: 107 outliers final: 44 residues processed: 300 average time/residue: 1.1041 time to fit residues: 374.5912 Evaluate side-chains 255 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 197 time to evaluate : 1.728 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain A residue 33 HIS Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 123 LYS Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 217 LYS Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 352 ASP Chi-restraints excluded: chain A residue 377 VAL Chi-restraints excluded: chain A residue 379 THR Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 464 LYS Chi-restraints excluded: chain A residue 501 CYS Chi-restraints excluded: chain A residue 506 CYS Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 659 PHE Chi-restraints excluded: chain A residue 675 THR Chi-restraints excluded: chain A residue 704 LYS Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 826 ILE Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 835 LYS Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 962 THR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 1004 ARG Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1514 LYS Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain A residue 1662 THR Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 250 LEU Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 343 HIS Chi-restraints excluded: chain D residue 391 LEU Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 490 ASP Chi-restraints excluded: chain D residue 537 VAL Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 624 LEU Chi-restraints excluded: chain D residue 652 ILE Chi-restraints excluded: chain D residue 667 ASN Chi-restraints excluded: chain D residue 714 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 153 optimal weight: 2.9990 chunk 131 optimal weight: 5.9990 chunk 163 optimal weight: 0.8980 chunk 106 optimal weight: 1.9990 chunk 16 optimal weight: 0.7980 chunk 60 optimal weight: 6.9990 chunk 32 optimal weight: 3.9990 chunk 35 optimal weight: 0.9990 chunk 39 optimal weight: 4.9990 chunk 66 optimal weight: 4.9990 chunk 185 optimal weight: 4.9990 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 ASN A 179 ASN A 762 HIS ** A 986 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 699 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4083 r_free = 0.4083 target = 0.179186 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3701 r_free = 0.3701 target = 0.143470 restraints weight = 18262.273| |-----------------------------------------------------------------------------| r_work (start): 0.3698 rms_B_bonded: 1.78 r_work: 0.3566 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3434 rms_B_bonded: 4.26 restraints_weight: 0.2500 r_work (final): 0.3434 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7664 moved from start: 0.1266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 16794 Z= 0.198 Angle : 0.588 9.283 22917 Z= 0.298 Chirality : 0.043 0.341 2506 Planarity : 0.004 0.057 2709 Dihedral : 16.736 178.254 2968 Min Nonbonded Distance : 1.868 Molprobity Statistics. All-atom Clashscore : 14.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 7.12 % Allowed : 30.12 % Favored : 62.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.20), residues: 1823 helix: 1.25 (0.20), residues: 688 sheet: -1.41 (0.32), residues: 253 loop : -0.17 (0.21), residues: 882 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 612 HIS 0.004 0.001 HIS D 498 PHE 0.016 0.002 PHE D 324 TYR 0.018 0.002 TYR D 607 ARG 0.012 0.001 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.03955 ( 668) hydrogen bonds : angle 5.01163 ( 1905) metal coordination : bond 0.00916 ( 16) metal coordination : angle 4.23512 ( 21) covalent geometry : bond 0.00456 (16778) covalent geometry : angle 0.57400 (22896) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 318 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 116 poor density : 202 time to evaluate : 1.721 Fit side-chains REVERT: A 8 ILE cc_start: 0.7908 (OUTLIER) cc_final: 0.6984 (pt) REVERT: A 123 LYS cc_start: 0.8182 (OUTLIER) cc_final: 0.7666 (tmtt) REVERT: A 145 ARG cc_start: 0.7575 (mtm-85) cc_final: 0.7269 (mtm-85) REVERT: A 217 LYS cc_start: 0.6551 (OUTLIER) cc_final: 0.6228 (tptm) REVERT: A 506 CYS cc_start: 0.8257 (OUTLIER) cc_final: 0.7824 (m) REVERT: A 547 ASP cc_start: 0.8350 (OUTLIER) cc_final: 0.7966 (p0) REVERT: A 633 GLU cc_start: 0.7241 (mp0) cc_final: 0.6992 (mt-10) REVERT: A 731 PHE cc_start: 0.8941 (m-80) cc_final: 0.8710 (m-80) REVERT: A 752 CYS cc_start: 0.7677 (m) cc_final: 0.7088 (m) REVERT: A 781 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7624 (pm20) REVERT: A 823 ARG cc_start: 0.8409 (ptp-170) cc_final: 0.7747 (ptp-170) REVERT: A 835 LYS cc_start: 0.7224 (OUTLIER) cc_final: 0.6945 (mmtt) REVERT: A 852 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8552 (mt) REVERT: A 961 LEU cc_start: 0.7731 (OUTLIER) cc_final: 0.6811 (pt) REVERT: A 985 LYS cc_start: 0.6023 (OUTLIER) cc_final: 0.5659 (mttp) REVERT: A 1004 ARG cc_start: 0.8821 (OUTLIER) cc_final: 0.7051 (ttp-170) REVERT: A 1400 ASP cc_start: 0.5421 (t70) cc_final: 0.5052 (t70) REVERT: A 1463 ARG cc_start: 0.7700 (mmt90) cc_final: 0.7103 (mmt90) REVERT: A 1504 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7650 (pm20) REVERT: D 40 ASP cc_start: 0.7073 (m-30) cc_final: 0.6388 (p0) REVERT: D 102 GLU cc_start: 0.6473 (OUTLIER) cc_final: 0.6150 (mt-10) REVERT: D 125 LYS cc_start: 0.8495 (OUTLIER) cc_final: 0.7553 (tptm) REVERT: D 143 ILE cc_start: 0.7612 (mm) cc_final: 0.7106 (tp) REVERT: D 490 ASP cc_start: 0.8832 (OUTLIER) cc_final: 0.8524 (t70) REVERT: D 687 TRP cc_start: 0.8323 (t60) cc_final: 0.7845 (t60) outliers start: 116 outliers final: 59 residues processed: 288 average time/residue: 1.0619 time to fit residues: 346.6479 Evaluate side-chains 258 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 184 time to evaluate : 1.631 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain A residue 33 HIS Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 123 LYS Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain A residue 217 LYS Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 352 ASP Chi-restraints excluded: chain A residue 361 MET Chi-restraints excluded: chain A residue 377 VAL Chi-restraints excluded: chain A residue 379 THR Chi-restraints excluded: chain A residue 391 SER Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 501 CYS Chi-restraints excluded: chain A residue 506 CYS Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 575 VAL Chi-restraints excluded: chain A residue 659 PHE Chi-restraints excluded: chain A residue 675 THR Chi-restraints excluded: chain A residue 704 LYS Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 826 ILE Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 835 LYS Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 962 THR Chi-restraints excluded: chain A residue 985 LYS Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1004 ARG Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1394 THR Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1504 GLU Chi-restraints excluded: chain A residue 1512 MET Chi-restraints excluded: chain A residue 1549 LEU Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain A residue 1662 THR Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain D residue 219 CYS Chi-restraints excluded: chain D residue 220 THR Chi-restraints excluded: chain D residue 250 LEU Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 274 LEU Chi-restraints excluded: chain D residue 343 HIS Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 391 LEU Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 490 ASP Chi-restraints excluded: chain D residue 537 VAL Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 624 LEU Chi-restraints excluded: chain D residue 650 LEU Chi-restraints excluded: chain D residue 652 ILE Chi-restraints excluded: chain D residue 666 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 49 optimal weight: 0.1980 chunk 38 optimal weight: 0.7980 chunk 153 optimal weight: 1.9990 chunk 58 optimal weight: 4.9990 chunk 165 optimal weight: 0.9990 chunk 85 optimal weight: 4.9990 chunk 25 optimal weight: 4.9990 chunk 93 optimal weight: 3.9990 chunk 128 optimal weight: 7.9990 chunk 143 optimal weight: 2.9990 chunk 30 optimal weight: 7.9990 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 GLN A 179 ASN A 762 HIS ** A 986 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 699 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4087 r_free = 0.4087 target = 0.179489 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3706 r_free = 0.3706 target = 0.143807 restraints weight = 18475.915| |-----------------------------------------------------------------------------| r_work (start): 0.3700 rms_B_bonded: 1.78 r_work: 0.3572 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3438 rms_B_bonded: 4.26 restraints_weight: 0.2500 r_work (final): 0.3438 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7657 moved from start: 0.1326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 16794 Z= 0.184 Angle : 0.580 8.915 22917 Z= 0.293 Chirality : 0.042 0.332 2506 Planarity : 0.004 0.064 2709 Dihedral : 16.687 178.535 2965 Min Nonbonded Distance : 1.906 Molprobity Statistics. All-atom Clashscore : 13.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Rotamer: Outliers : 6.99 % Allowed : 30.31 % Favored : 62.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.19), residues: 1823 helix: 1.28 (0.20), residues: 687 sheet: -1.31 (0.32), residues: 247 loop : -0.22 (0.21), residues: 889 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 612 HIS 0.004 0.001 HIS A 727 PHE 0.017 0.002 PHE A 926 TYR 0.018 0.002 TYR D 607 ARG 0.013 0.000 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.03810 ( 668) hydrogen bonds : angle 4.95505 ( 1905) metal coordination : bond 0.00877 ( 16) metal coordination : angle 3.95321 ( 21) covalent geometry : bond 0.00424 (16778) covalent geometry : angle 0.56735 (22896) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 315 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 201 time to evaluate : 1.865 Fit side-chains REVERT: A 8 ILE cc_start: 0.7914 (OUTLIER) cc_final: 0.7001 (pt) REVERT: A 123 LYS cc_start: 0.8193 (OUTLIER) cc_final: 0.7662 (tmtt) REVERT: A 145 ARG cc_start: 0.7587 (mtm-85) cc_final: 0.7270 (mtm-85) REVERT: A 157 ASP cc_start: 0.7972 (m-30) cc_final: 0.7467 (m-30) REVERT: A 412 GLU cc_start: 0.7918 (pt0) cc_final: 0.7647 (pt0) REVERT: A 464 LYS cc_start: 0.6984 (mmtt) cc_final: 0.6720 (mmtt) REVERT: A 506 CYS cc_start: 0.8260 (OUTLIER) cc_final: 0.7816 (m) REVERT: A 547 ASP cc_start: 0.8233 (OUTLIER) cc_final: 0.7801 (p0) REVERT: A 731 PHE cc_start: 0.8950 (m-80) cc_final: 0.8711 (m-80) REVERT: A 752 CYS cc_start: 0.7598 (m) cc_final: 0.6959 (m) REVERT: A 781 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7617 (pm20) REVERT: A 823 ARG cc_start: 0.8400 (ptp-170) cc_final: 0.7739 (ptp-170) REVERT: A 835 LYS cc_start: 0.7193 (OUTLIER) cc_final: 0.6881 (mmtt) REVERT: A 852 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8537 (mt) REVERT: A 961 LEU cc_start: 0.7633 (OUTLIER) cc_final: 0.6786 (pt) REVERT: A 1004 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.7058 (ttp-170) REVERT: A 1400 ASP cc_start: 0.5427 (t70) cc_final: 0.5112 (t70) REVERT: A 1504 GLU cc_start: 0.8074 (OUTLIER) cc_final: 0.7694 (pm20) REVERT: D 40 ASP cc_start: 0.6946 (m-30) cc_final: 0.6313 (p0) REVERT: D 102 GLU cc_start: 0.6465 (OUTLIER) cc_final: 0.6163 (mt-10) REVERT: D 125 LYS cc_start: 0.8499 (OUTLIER) cc_final: 0.7522 (tptm) REVERT: D 210 HIS cc_start: 0.7597 (t-90) cc_final: 0.7385 (t70) REVERT: D 357 GLN cc_start: 0.8509 (mt0) cc_final: 0.8227 (mm110) REVERT: D 687 TRP cc_start: 0.8360 (t60) cc_final: 0.7931 (t60) outliers start: 114 outliers final: 57 residues processed: 288 average time/residue: 1.0498 time to fit residues: 343.5161 Evaluate side-chains 254 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 185 time to evaluate : 1.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain A residue 33 HIS Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 123 LYS Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 361 MET Chi-restraints excluded: chain A residue 377 VAL Chi-restraints excluded: chain A residue 379 THR Chi-restraints excluded: chain A residue 391 SER Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 501 CYS Chi-restraints excluded: chain A residue 506 CYS Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 575 VAL Chi-restraints excluded: chain A residue 659 PHE Chi-restraints excluded: chain A residue 675 THR Chi-restraints excluded: chain A residue 704 LYS Chi-restraints excluded: chain A residue 751 THR Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 808 TYR Chi-restraints excluded: chain A residue 826 ILE Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 835 LYS Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1004 ARG Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1504 GLU Chi-restraints excluded: chain A residue 1549 LEU Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain A residue 1662 THR Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 219 CYS Chi-restraints excluded: chain D residue 220 THR Chi-restraints excluded: chain D residue 250 LEU Chi-restraints excluded: chain D residue 268 GLU Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 343 HIS Chi-restraints excluded: chain D residue 391 LEU Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 483 ASP Chi-restraints excluded: chain D residue 537 VAL Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 624 LEU Chi-restraints excluded: chain D residue 650 LEU Chi-restraints excluded: chain D residue 652 ILE Chi-restraints excluded: chain D residue 666 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 180 optimal weight: 0.9980 chunk 55 optimal weight: 3.9990 chunk 17 optimal weight: 1.9990 chunk 172 optimal weight: 0.9990 chunk 142 optimal weight: 0.9990 chunk 33 optimal weight: 7.9990 chunk 171 optimal weight: 0.5980 chunk 20 optimal weight: 6.9990 chunk 159 optimal weight: 3.9990 chunk 19 optimal weight: 4.9990 chunk 164 optimal weight: 1.9990 overall best weight: 1.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 GLN A 179 ASN ** A 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 711 ASN A 762 HIS A1404 HIS ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 699 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4098 r_free = 0.4098 target = 0.180622 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3721 r_free = 0.3721 target = 0.145129 restraints weight = 18352.559| |-----------------------------------------------------------------------------| r_work (start): 0.3716 rms_B_bonded: 1.78 r_work: 0.3591 rms_B_bonded: 2.54 restraints_weight: 0.5000 r_work: 0.3458 rms_B_bonded: 4.26 restraints_weight: 0.2500 r_work (final): 0.3458 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7641 moved from start: 0.1453 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 16794 Z= 0.162 Angle : 0.569 9.048 22917 Z= 0.289 Chirality : 0.042 0.344 2506 Planarity : 0.004 0.069 2709 Dihedral : 16.584 178.631 2961 Min Nonbonded Distance : 1.920 Molprobity Statistics. All-atom Clashscore : 13.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Rotamer: Outliers : 7.12 % Allowed : 30.61 % Favored : 62.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.20), residues: 1823 helix: 1.29 (0.20), residues: 688 sheet: -1.41 (0.32), residues: 253 loop : -0.21 (0.21), residues: 882 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 612 HIS 0.004 0.001 HIS A 727 PHE 0.021 0.001 PHE D 703 TYR 0.017 0.002 TYR D 607 ARG 0.015 0.001 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.03732 ( 668) hydrogen bonds : angle 4.92048 ( 1905) metal coordination : bond 0.00881 ( 16) metal coordination : angle 3.80112 ( 21) covalent geometry : bond 0.00375 (16778) covalent geometry : angle 0.55784 (22896) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 320 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 116 poor density : 204 time to evaluate : 1.666 Fit side-chains REVERT: A 8 ILE cc_start: 0.7845 (OUTLIER) cc_final: 0.5947 (tp) REVERT: A 51 ARG cc_start: 0.7337 (ttm110) cc_final: 0.7117 (ttm-80) REVERT: A 123 LYS cc_start: 0.8189 (OUTLIER) cc_final: 0.7671 (tmtt) REVERT: A 145 ARG cc_start: 0.7596 (mtm-85) cc_final: 0.7269 (mtm-85) REVERT: A 157 ASP cc_start: 0.7962 (m-30) cc_final: 0.7481 (m-30) REVERT: A 412 GLU cc_start: 0.7909 (pt0) cc_final: 0.7642 (pt0) REVERT: A 464 LYS cc_start: 0.6948 (mmtt) cc_final: 0.6659 (mmtt) REVERT: A 506 CYS cc_start: 0.8242 (OUTLIER) cc_final: 0.7806 (m) REVERT: A 547 ASP cc_start: 0.8242 (OUTLIER) cc_final: 0.7797 (p0) REVERT: A 731 PHE cc_start: 0.8938 (m-80) cc_final: 0.8694 (m-80) REVERT: A 752 CYS cc_start: 0.7619 (m) cc_final: 0.7000 (m) REVERT: A 781 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7607 (pm20) REVERT: A 823 ARG cc_start: 0.8376 (ptp-170) cc_final: 0.7713 (ptp-170) REVERT: A 835 LYS cc_start: 0.7044 (OUTLIER) cc_final: 0.6813 (tmtt) REVERT: A 950 LEU cc_start: 0.8442 (pt) cc_final: 0.8142 (pp) REVERT: A 961 LEU cc_start: 0.7637 (OUTLIER) cc_final: 0.6680 (pt) REVERT: A 1004 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.7073 (ttp-170) REVERT: A 1400 ASP cc_start: 0.5661 (t70) cc_final: 0.5196 (t70) REVERT: A 1504 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7665 (pm20) REVERT: A 1565 ASP cc_start: 0.7754 (p0) cc_final: 0.7459 (p0) REVERT: D 40 ASP cc_start: 0.6924 (m-30) cc_final: 0.6317 (p0) REVERT: D 102 GLU cc_start: 0.6426 (OUTLIER) cc_final: 0.6069 (mt-10) REVERT: D 125 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.7553 (tptm) REVERT: D 149 LEU cc_start: 0.6432 (OUTLIER) cc_final: 0.6170 (mm) REVERT: D 357 GLN cc_start: 0.8510 (mt0) cc_final: 0.8172 (mm110) REVERT: D 490 ASP cc_start: 0.8757 (OUTLIER) cc_final: 0.8468 (t70) REVERT: D 687 TRP cc_start: 0.8432 (t60) cc_final: 0.8087 (t60) outliers start: 116 outliers final: 65 residues processed: 291 average time/residue: 1.0723 time to fit residues: 352.8826 Evaluate side-chains 267 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 189 time to evaluate : 1.655 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain A residue 33 HIS Chi-restraints excluded: chain A residue 34 SER Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 123 LYS Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 352 ASP Chi-restraints excluded: chain A residue 361 MET Chi-restraints excluded: chain A residue 377 VAL Chi-restraints excluded: chain A residue 379 THR Chi-restraints excluded: chain A residue 391 SER Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 501 CYS Chi-restraints excluded: chain A residue 506 CYS Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 659 PHE Chi-restraints excluded: chain A residue 675 THR Chi-restraints excluded: chain A residue 704 LYS Chi-restraints excluded: chain A residue 751 THR Chi-restraints excluded: chain A residue 764 SER Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 808 TYR Chi-restraints excluded: chain A residue 826 ILE Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 835 LYS Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 962 THR Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1004 ARG Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1394 THR Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1504 GLU Chi-restraints excluded: chain A residue 1549 LEU Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain A residue 1662 THR Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 149 LEU Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain D residue 219 CYS Chi-restraints excluded: chain D residue 220 THR Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 250 LEU Chi-restraints excluded: chain D residue 267 LYS Chi-restraints excluded: chain D residue 268 GLU Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 343 HIS Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 391 LEU Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 418 VAL Chi-restraints excluded: chain D residue 490 ASP Chi-restraints excluded: chain D residue 494 ARG Chi-restraints excluded: chain D residue 537 VAL Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 624 LEU Chi-restraints excluded: chain D residue 652 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 76 optimal weight: 0.0170 chunk 15 optimal weight: 3.9990 chunk 174 optimal weight: 7.9990 chunk 82 optimal weight: 6.9990 chunk 115 optimal weight: 0.8980 chunk 177 optimal weight: 1.9990 chunk 114 optimal weight: 2.9990 chunk 38 optimal weight: 0.6980 chunk 41 optimal weight: 0.0000 chunk 129 optimal weight: 0.9980 chunk 169 optimal weight: 0.9990 overall best weight: 0.5222 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 GLN A 179 ASN ** A 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 711 ASN A1404 HIS ** A1547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 415 ASN D 699 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4140 r_free = 0.4140 target = 0.185038 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3775 r_free = 0.3775 target = 0.149869 restraints weight = 18269.847| |-----------------------------------------------------------------------------| r_work (start): 0.3769 rms_B_bonded: 1.78 r_work: 0.3647 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3513 rms_B_bonded: 4.32 restraints_weight: 0.2500 r_work (final): 0.3513 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7573 moved from start: 0.1641 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 16794 Z= 0.120 Angle : 0.552 9.428 22917 Z= 0.281 Chirality : 0.040 0.324 2506 Planarity : 0.004 0.073 2709 Dihedral : 16.485 178.878 2959 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 13.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 5.52 % Allowed : 32.21 % Favored : 62.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.37 (0.20), residues: 1823 helix: 1.47 (0.20), residues: 688 sheet: -1.24 (0.32), residues: 241 loop : -0.20 (0.21), residues: 894 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 612 HIS 0.004 0.001 HIS A 924 PHE 0.014 0.001 PHE A 15 TYR 0.016 0.001 TYR D 704 ARG 0.017 0.001 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.03479 ( 668) hydrogen bonds : angle 4.75481 ( 1905) metal coordination : bond 0.00719 ( 16) metal coordination : angle 3.28211 ( 21) covalent geometry : bond 0.00272 (16778) covalent geometry : angle 0.54277 (22896) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 306 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 216 time to evaluate : 1.878 Fit side-chains REVERT: A 8 ILE cc_start: 0.7612 (OUTLIER) cc_final: 0.5823 (tp) REVERT: A 123 LYS cc_start: 0.8162 (OUTLIER) cc_final: 0.7651 (tmtt) REVERT: A 145 ARG cc_start: 0.7563 (mtm-85) cc_final: 0.7235 (mtm-85) REVERT: A 157 ASP cc_start: 0.8065 (m-30) cc_final: 0.7578 (m-30) REVERT: A 352 ASP cc_start: 0.7329 (OUTLIER) cc_final: 0.7099 (p0) REVERT: A 464 LYS cc_start: 0.6739 (mmtt) cc_final: 0.6430 (mmtt) REVERT: A 506 CYS cc_start: 0.8195 (OUTLIER) cc_final: 0.7755 (m) REVERT: A 547 ASP cc_start: 0.8156 (OUTLIER) cc_final: 0.7697 (p0) REVERT: A 731 PHE cc_start: 0.8911 (m-80) cc_final: 0.8672 (m-80) REVERT: A 752 CYS cc_start: 0.7386 (m) cc_final: 0.6718 (m) REVERT: A 781 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7644 (pm20) REVERT: A 823 ARG cc_start: 0.8333 (ptp-170) cc_final: 0.7668 (ptp-170) REVERT: A 950 LEU cc_start: 0.8337 (pt) cc_final: 0.8014 (pp) REVERT: A 961 LEU cc_start: 0.7642 (OUTLIER) cc_final: 0.6765 (pt) REVERT: A 1004 ARG cc_start: 0.8711 (OUTLIER) cc_final: 0.6981 (ttp-170) REVERT: A 1400 ASP cc_start: 0.5725 (t70) cc_final: 0.5202 (t70) REVERT: A 1463 ARG cc_start: 0.7543 (mmt90) cc_final: 0.7039 (mmt90) REVERT: A 1496 GLU cc_start: 0.6818 (mm-30) cc_final: 0.6321 (mt-10) REVERT: A 1504 GLU cc_start: 0.8037 (OUTLIER) cc_final: 0.7680 (pm20) REVERT: A 1565 ASP cc_start: 0.7645 (p0) cc_final: 0.7418 (p0) REVERT: A 1665 LYS cc_start: 0.7517 (tptp) cc_final: 0.7243 (tttt) REVERT: D 102 GLU cc_start: 0.6281 (OUTLIER) cc_final: 0.5975 (mt-10) REVERT: D 149 LEU cc_start: 0.6439 (mm) cc_final: 0.5709 (mm) REVERT: D 184 PHE cc_start: 0.7839 (t80) cc_final: 0.7196 (t80) REVERT: D 357 GLN cc_start: 0.8505 (mt0) cc_final: 0.8249 (mm110) REVERT: D 490 ASP cc_start: 0.8720 (OUTLIER) cc_final: 0.8409 (t70) REVERT: D 687 TRP cc_start: 0.8402 (t60) cc_final: 0.8007 (t60) outliers start: 90 outliers final: 47 residues processed: 278 average time/residue: 1.0477 time to fit residues: 330.4808 Evaluate side-chains 257 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 199 time to evaluate : 1.803 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain A residue 33 HIS Chi-restraints excluded: chain A residue 34 SER Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 123 LYS Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 352 ASP Chi-restraints excluded: chain A residue 377 VAL Chi-restraints excluded: chain A residue 379 THR Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 501 CYS Chi-restraints excluded: chain A residue 506 CYS Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 659 PHE Chi-restraints excluded: chain A residue 751 THR Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 808 TYR Chi-restraints excluded: chain A residue 826 ILE Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 962 THR Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1004 ARG Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1504 GLU Chi-restraints excluded: chain A residue 1549 LEU Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain D residue 205 ILE Chi-restraints excluded: chain D residue 219 CYS Chi-restraints excluded: chain D residue 220 THR Chi-restraints excluded: chain D residue 250 LEU Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 343 HIS Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 483 ASP Chi-restraints excluded: chain D residue 490 ASP Chi-restraints excluded: chain D residue 537 VAL Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 652 ILE Chi-restraints excluded: chain D residue 666 SER Chi-restraints excluded: chain D residue 714 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 20 optimal weight: 7.9990 chunk 89 optimal weight: 10.0000 chunk 178 optimal weight: 7.9990 chunk 37 optimal weight: 3.9990 chunk 59 optimal weight: 0.9990 chunk 168 optimal weight: 5.9990 chunk 114 optimal weight: 0.8980 chunk 175 optimal weight: 0.0040 chunk 103 optimal weight: 5.9990 chunk 81 optimal weight: 8.9990 chunk 161 optimal weight: 0.5980 overall best weight: 1.2996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 179 ASN ** A 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 711 ASN A 762 HIS ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 699 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4103 r_free = 0.4103 target = 0.181433 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3725 r_free = 0.3725 target = 0.145569 restraints weight = 18277.087| |-----------------------------------------------------------------------------| r_work (start): 0.3719 rms_B_bonded: 1.78 r_work: 0.3593 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3462 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.3462 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7640 moved from start: 0.1611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 16794 Z= 0.178 Angle : 0.588 8.651 22917 Z= 0.297 Chirality : 0.042 0.328 2506 Planarity : 0.004 0.079 2709 Dihedral : 16.416 178.462 2952 Min Nonbonded Distance : 1.883 Molprobity Statistics. All-atom Clashscore : 14.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 6.01 % Allowed : 31.78 % Favored : 62.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.20), residues: 1823 helix: 1.35 (0.20), residues: 688 sheet: -1.35 (0.32), residues: 253 loop : -0.22 (0.21), residues: 882 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 612 HIS 0.004 0.001 HIS A 727 PHE 0.022 0.002 PHE D 703 TYR 0.031 0.002 TYR A1663 ARG 0.018 0.001 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.03686 ( 668) hydrogen bonds : angle 4.84207 ( 1905) metal coordination : bond 0.00828 ( 16) metal coordination : angle 3.75691 ( 21) covalent geometry : bond 0.00411 (16778) covalent geometry : angle 0.57686 (22896) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 291 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 193 time to evaluate : 1.781 Fit side-chains REVERT: A 8 ILE cc_start: 0.7809 (OUTLIER) cc_final: 0.5982 (tp) REVERT: A 123 LYS cc_start: 0.8191 (OUTLIER) cc_final: 0.7672 (tmtt) REVERT: A 145 ARG cc_start: 0.7591 (mtm-85) cc_final: 0.7247 (mtm-85) REVERT: A 157 ASP cc_start: 0.8021 (m-30) cc_final: 0.7502 (m-30) REVERT: A 352 ASP cc_start: 0.7347 (OUTLIER) cc_final: 0.7124 (p0) REVERT: A 506 CYS cc_start: 0.8294 (OUTLIER) cc_final: 0.7822 (m) REVERT: A 547 ASP cc_start: 0.8264 (OUTLIER) cc_final: 0.7834 (p0) REVERT: A 731 PHE cc_start: 0.8927 (m-80) cc_final: 0.8676 (m-80) REVERT: A 752 CYS cc_start: 0.7477 (m) cc_final: 0.6829 (m) REVERT: A 781 GLU cc_start: 0.7948 (OUTLIER) cc_final: 0.7670 (pm20) REVERT: A 823 ARG cc_start: 0.8394 (ptp-170) cc_final: 0.7722 (ptp-170) REVERT: A 950 LEU cc_start: 0.8410 (pt) cc_final: 0.8096 (pp) REVERT: A 961 LEU cc_start: 0.7705 (OUTLIER) cc_final: 0.6703 (pt) REVERT: A 1004 ARG cc_start: 0.8756 (OUTLIER) cc_final: 0.7013 (ttp-170) REVERT: A 1400 ASP cc_start: 0.5539 (t70) cc_final: 0.5121 (t70) REVERT: A 1463 ARG cc_start: 0.7615 (mmt90) cc_final: 0.7332 (mmt90) REVERT: A 1504 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7692 (pm20) REVERT: A 1565 ASP cc_start: 0.7691 (p0) cc_final: 0.7421 (p0) REVERT: A 1665 LYS cc_start: 0.7664 (tptp) cc_final: 0.7255 (tttt) REVERT: D 102 GLU cc_start: 0.6418 (OUTLIER) cc_final: 0.6070 (mt-10) REVERT: D 149 LEU cc_start: 0.6584 (mm) cc_final: 0.5930 (mm) REVERT: D 357 GLN cc_start: 0.8512 (mt0) cc_final: 0.8230 (mm110) REVERT: D 490 ASP cc_start: 0.8729 (OUTLIER) cc_final: 0.8461 (t70) REVERT: D 535 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6788 (pm20) REVERT: D 687 TRP cc_start: 0.8392 (t60) cc_final: 0.8020 (t60) outliers start: 98 outliers final: 59 residues processed: 268 average time/residue: 0.9875 time to fit residues: 302.3485 Evaluate side-chains 260 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 189 time to evaluate : 1.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain A residue 33 HIS Chi-restraints excluded: chain A residue 34 SER Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 123 LYS Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 352 ASP Chi-restraints excluded: chain A residue 377 VAL Chi-restraints excluded: chain A residue 379 THR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 501 CYS Chi-restraints excluded: chain A residue 506 CYS Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 637 MET Chi-restraints excluded: chain A residue 659 PHE Chi-restraints excluded: chain A residue 704 LYS Chi-restraints excluded: chain A residue 751 THR Chi-restraints excluded: chain A residue 764 SER Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 808 TYR Chi-restraints excluded: chain A residue 826 ILE Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 962 THR Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1004 ARG Chi-restraints excluded: chain A residue 1394 THR Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1504 GLU Chi-restraints excluded: chain A residue 1549 LEU Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain A residue 1662 THR Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain D residue 205 ILE Chi-restraints excluded: chain D residue 219 CYS Chi-restraints excluded: chain D residue 220 THR Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 250 LEU Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 343 HIS Chi-restraints excluded: chain D residue 391 LEU Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 418 VAL Chi-restraints excluded: chain D residue 490 ASP Chi-restraints excluded: chain D residue 535 GLU Chi-restraints excluded: chain D residue 537 VAL Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 611 LEU Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 652 ILE Chi-restraints excluded: chain D residue 666 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 103 optimal weight: 10.0000 chunk 60 optimal weight: 2.9990 chunk 120 optimal weight: 0.9990 chunk 78 optimal weight: 5.9990 chunk 43 optimal weight: 4.9990 chunk 4 optimal weight: 4.9990 chunk 81 optimal weight: 10.0000 chunk 3 optimal weight: 1.9990 chunk 66 optimal weight: 3.9990 chunk 178 optimal weight: 0.5980 chunk 171 optimal weight: 2.9990 overall best weight: 1.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 GLN A 179 ASN ** A 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 664 ASN A 711 ASN A 762 HIS ** A 986 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 612 ASN D 699 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.177942 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.141857 restraints weight = 18231.305| |-----------------------------------------------------------------------------| r_work (start): 0.3678 rms_B_bonded: 1.79 r_work: 0.3551 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3417 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.3417 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7684 moved from start: 0.1581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 16794 Z= 0.234 Angle : 0.646 10.220 22917 Z= 0.325 Chirality : 0.045 0.523 2506 Planarity : 0.005 0.085 2709 Dihedral : 16.477 178.134 2952 Min Nonbonded Distance : 1.858 Molprobity Statistics. All-atom Clashscore : 14.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 5.77 % Allowed : 32.15 % Favored : 62.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.06 (0.19), residues: 1823 helix: 1.11 (0.19), residues: 685 sheet: -1.48 (0.32), residues: 253 loop : -0.24 (0.21), residues: 885 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 612 HIS 0.004 0.001 HIS A 727 PHE 0.021 0.002 PHE D 324 TYR 0.029 0.002 TYR A1663 ARG 0.019 0.001 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.04059 ( 668) hydrogen bonds : angle 5.07843 ( 1905) metal coordination : bond 0.00920 ( 16) metal coordination : angle 4.21177 ( 21) covalent geometry : bond 0.00545 (16778) covalent geometry : angle 0.63393 (22896) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 286 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 192 time to evaluate : 1.922 Fit side-chains REVERT: A 8 ILE cc_start: 0.8027 (OUTLIER) cc_final: 0.7188 (pt) REVERT: A 123 LYS cc_start: 0.8193 (OUTLIER) cc_final: 0.7684 (tmtt) REVERT: A 145 ARG cc_start: 0.7590 (mtm-85) cc_final: 0.7234 (mtm-85) REVERT: A 157 ASP cc_start: 0.8005 (m-30) cc_final: 0.7456 (m-30) REVERT: A 352 ASP cc_start: 0.7367 (OUTLIER) cc_final: 0.7121 (p0) REVERT: A 464 LYS cc_start: 0.7134 (mmtt) cc_final: 0.6773 (mmtt) REVERT: A 547 ASP cc_start: 0.8297 (OUTLIER) cc_final: 0.7875 (p0) REVERT: A 731 PHE cc_start: 0.8944 (m-80) cc_final: 0.8696 (m-80) REVERT: A 781 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7703 (pm20) REVERT: A 823 ARG cc_start: 0.8423 (ptp-170) cc_final: 0.7764 (ptp-170) REVERT: A 961 LEU cc_start: 0.7641 (OUTLIER) cc_final: 0.6705 (pt) REVERT: A 1004 ARG cc_start: 0.8844 (OUTLIER) cc_final: 0.7122 (ttp-170) REVERT: A 1400 ASP cc_start: 0.5662 (t70) cc_final: 0.5275 (t70) REVERT: A 1463 ARG cc_start: 0.7618 (mmt90) cc_final: 0.7105 (mmt90) REVERT: A 1496 GLU cc_start: 0.6827 (mm-30) cc_final: 0.6349 (mt-10) REVERT: A 1504 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.7683 (pm20) REVERT: A 1663 TYR cc_start: 0.4574 (OUTLIER) cc_final: 0.2299 (t80) REVERT: A 1665 LYS cc_start: 0.7582 (tptp) cc_final: 0.7197 (tttt) REVERT: D 80 ILE cc_start: 0.7444 (OUTLIER) cc_final: 0.7083 (tp) REVERT: D 102 GLU cc_start: 0.6477 (OUTLIER) cc_final: 0.6164 (mt-10) REVERT: D 149 LEU cc_start: 0.6304 (mm) cc_final: 0.5368 (mm) REVERT: D 490 ASP cc_start: 0.8720 (OUTLIER) cc_final: 0.8484 (t70) REVERT: D 535 GLU cc_start: 0.7226 (OUTLIER) cc_final: 0.6654 (pm20) REVERT: D 578 ARG cc_start: 0.7445 (ptt180) cc_final: 0.7217 (ptt180) REVERT: D 665 ARG cc_start: 0.7049 (mmm-85) cc_final: 0.6690 (mmt180) REVERT: D 687 TRP cc_start: 0.8435 (t60) cc_final: 0.8043 (t60) outliers start: 94 outliers final: 65 residues processed: 264 average time/residue: 1.0653 time to fit residues: 321.0080 Evaluate side-chains 257 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 179 time to evaluate : 1.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain A residue 33 HIS Chi-restraints excluded: chain A residue 34 SER Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 123 LYS Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 352 ASP Chi-restraints excluded: chain A residue 377 VAL Chi-restraints excluded: chain A residue 379 THR Chi-restraints excluded: chain A residue 391 SER Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 501 CYS Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 575 VAL Chi-restraints excluded: chain A residue 637 MET Chi-restraints excluded: chain A residue 659 PHE Chi-restraints excluded: chain A residue 675 THR Chi-restraints excluded: chain A residue 704 LYS Chi-restraints excluded: chain A residue 751 THR Chi-restraints excluded: chain A residue 764 SER Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 808 TYR Chi-restraints excluded: chain A residue 826 ILE Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 962 THR Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1004 ARG Chi-restraints excluded: chain A residue 1394 THR Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1504 GLU Chi-restraints excluded: chain A residue 1527 LEU Chi-restraints excluded: chain A residue 1549 LEU Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain A residue 1628 LEU Chi-restraints excluded: chain A residue 1662 THR Chi-restraints excluded: chain A residue 1663 TYR Chi-restraints excluded: chain D residue 80 ILE Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain D residue 205 ILE Chi-restraints excluded: chain D residue 219 CYS Chi-restraints excluded: chain D residue 220 THR Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 287 MET Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 343 HIS Chi-restraints excluded: chain D residue 391 LEU Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 418 VAL Chi-restraints excluded: chain D residue 485 LEU Chi-restraints excluded: chain D residue 490 ASP Chi-restraints excluded: chain D residue 535 GLU Chi-restraints excluded: chain D residue 537 VAL Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 611 LEU Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 650 LEU Chi-restraints excluded: chain D residue 652 ILE Chi-restraints excluded: chain D residue 666 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 131 optimal weight: 2.9990 chunk 63 optimal weight: 0.9980 chunk 5 optimal weight: 0.5980 chunk 123 optimal weight: 2.9990 chunk 44 optimal weight: 0.1980 chunk 46 optimal weight: 0.8980 chunk 133 optimal weight: 2.9990 chunk 164 optimal weight: 0.7980 chunk 105 optimal weight: 10.0000 chunk 85 optimal weight: 4.9990 chunk 100 optimal weight: 0.6980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 GLN ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 711 ASN A1568 HIS ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 109 ASN D 699 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4126 r_free = 0.4126 target = 0.183665 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.147996 restraints weight = 18221.343| |-----------------------------------------------------------------------------| r_work (start): 0.3745 rms_B_bonded: 1.78 r_work: 0.3620 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3489 rms_B_bonded: 4.28 restraints_weight: 0.2500 r_work (final): 0.3489 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7593 moved from start: 0.1724 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 16794 Z= 0.133 Angle : 0.582 10.364 22917 Z= 0.295 Chirality : 0.042 0.437 2506 Planarity : 0.004 0.086 2709 Dihedral : 16.384 179.043 2950 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 14.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 4.91 % Allowed : 33.13 % Favored : 61.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.23 (0.20), residues: 1823 helix: 1.33 (0.20), residues: 687 sheet: -1.41 (0.32), residues: 246 loop : -0.22 (0.21), residues: 890 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 662 HIS 0.004 0.001 HIS A 924 PHE 0.032 0.002 PHE D 703 TYR 0.023 0.001 TYR A1663 ARG 0.020 0.001 ARG A 51 Details of bonding type rmsd hydrogen bonds : bond 0.03595 ( 668) hydrogen bonds : angle 4.86144 ( 1905) metal coordination : bond 0.00793 ( 16) metal coordination : angle 3.57518 ( 21) covalent geometry : bond 0.00306 (16778) covalent geometry : angle 0.57257 (22896) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3646 Ramachandran restraints generated. 1823 Oldfield, 0 Emsley, 1823 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 277 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 197 time to evaluate : 1.740 Fit side-chains REVERT: A 8 ILE cc_start: 0.7773 (OUTLIER) cc_final: 0.5945 (tp) REVERT: A 51 ARG cc_start: 0.7503 (ttm110) cc_final: 0.6892 (ttm-80) REVERT: A 145 ARG cc_start: 0.7564 (mtm-85) cc_final: 0.7220 (mtm-85) REVERT: A 352 ASP cc_start: 0.7351 (OUTLIER) cc_final: 0.7020 (p0) REVERT: A 464 LYS cc_start: 0.6979 (mmtt) cc_final: 0.6733 (mmtt) REVERT: A 547 ASP cc_start: 0.8210 (OUTLIER) cc_final: 0.7765 (p0) REVERT: A 704 LYS cc_start: 0.8759 (OUTLIER) cc_final: 0.8422 (ptmt) REVERT: A 731 PHE cc_start: 0.8932 (m-80) cc_final: 0.8666 (m-80) REVERT: A 752 CYS cc_start: 0.7368 (m) cc_final: 0.6728 (m) REVERT: A 781 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7642 (pm20) REVERT: A 823 ARG cc_start: 0.8363 (ptp-170) cc_final: 0.7701 (ptp-170) REVERT: A 950 LEU cc_start: 0.8443 (pt) cc_final: 0.8121 (pp) REVERT: A 961 LEU cc_start: 0.7578 (OUTLIER) cc_final: 0.6663 (pt) REVERT: A 1004 ARG cc_start: 0.8761 (OUTLIER) cc_final: 0.6943 (ttp-170) REVERT: A 1400 ASP cc_start: 0.5704 (t70) cc_final: 0.5315 (t70) REVERT: A 1463 ARG cc_start: 0.7676 (mmt90) cc_final: 0.7323 (mmt90) REVERT: A 1496 GLU cc_start: 0.6816 (mm-30) cc_final: 0.6310 (mt-10) REVERT: A 1504 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7649 (pm20) REVERT: A 1565 ASP cc_start: 0.7737 (p0) cc_final: 0.7480 (p0) REVERT: A 1663 TYR cc_start: 0.4550 (OUTLIER) cc_final: 0.2355 (t80) REVERT: A 1665 LYS cc_start: 0.7549 (tptp) cc_final: 0.7198 (tttt) REVERT: D 80 ILE cc_start: 0.7348 (OUTLIER) cc_final: 0.6992 (tp) REVERT: D 102 GLU cc_start: 0.6374 (OUTLIER) cc_final: 0.6004 (mt-10) REVERT: D 143 ILE cc_start: 0.7527 (mm) cc_final: 0.7323 (tp) REVERT: D 149 LEU cc_start: 0.6267 (mm) cc_final: 0.5428 (mm) REVERT: D 357 GLN cc_start: 0.8548 (mt0) cc_final: 0.8272 (mm110) REVERT: D 490 ASP cc_start: 0.8734 (OUTLIER) cc_final: 0.8445 (t70) REVERT: D 535 GLU cc_start: 0.7323 (OUTLIER) cc_final: 0.6838 (pm20) REVERT: D 687 TRP cc_start: 0.8406 (t60) cc_final: 0.8015 (t60) outliers start: 80 outliers final: 52 residues processed: 253 average time/residue: 0.9744 time to fit residues: 282.7014 Evaluate side-chains 250 residues out of total 1630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 185 time to evaluate : 1.836 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain A residue 33 HIS Chi-restraints excluded: chain A residue 34 SER Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 311 ILE Chi-restraints excluded: chain A residue 352 ASP Chi-restraints excluded: chain A residue 377 VAL Chi-restraints excluded: chain A residue 379 THR Chi-restraints excluded: chain A residue 432 VAL Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 501 CYS Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 659 PHE Chi-restraints excluded: chain A residue 675 THR Chi-restraints excluded: chain A residue 704 LYS Chi-restraints excluded: chain A residue 751 THR Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 808 TYR Chi-restraints excluded: chain A residue 826 ILE Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 962 THR Chi-restraints excluded: chain A residue 987 TYR Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1004 ARG Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1394 THR Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1504 GLU Chi-restraints excluded: chain A residue 1549 LEU Chi-restraints excluded: chain A residue 1596 GLN Chi-restraints excluded: chain A residue 1662 THR Chi-restraints excluded: chain A residue 1663 TYR Chi-restraints excluded: chain D residue 80 ILE Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain D residue 205 ILE Chi-restraints excluded: chain D residue 219 CYS Chi-restraints excluded: chain D residue 220 THR Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 343 HIS Chi-restraints excluded: chain D residue 391 LEU Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 418 VAL Chi-restraints excluded: chain D residue 490 ASP Chi-restraints excluded: chain D residue 535 GLU Chi-restraints excluded: chain D residue 537 VAL Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 549 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 614 VAL Chi-restraints excluded: chain D residue 652 ILE Chi-restraints excluded: chain D residue 714 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 191 random chunks: chunk 132 optimal weight: 0.8980 chunk 175 optimal weight: 0.9980 chunk 68 optimal weight: 2.9990 chunk 139 optimal weight: 5.9990 chunk 41 optimal weight: 2.9990 chunk 102 optimal weight: 9.9990 chunk 126 optimal weight: 5.9990 chunk 66 optimal weight: 2.9990 chunk 146 optimal weight: 8.9990 chunk 138 optimal weight: 0.5980 chunk 30 optimal weight: 6.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 GLN ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 711 ASN A 762 HIS ** A 986 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1689 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 699 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4086 r_free = 0.4086 target = 0.179268 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3700 r_free = 0.3700 target = 0.143351 restraints weight = 18318.355| |-----------------------------------------------------------------------------| r_work (start): 0.3691 rms_B_bonded: 1.78 r_work: 0.3565 rms_B_bonded: 2.51 restraints_weight: 0.5000 r_work: 0.3435 rms_B_bonded: 4.20 restraints_weight: 0.2500 r_work (final): 0.3435 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7663 moved from start: 0.1668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 16794 Z= 0.215 Angle : 0.643 10.575 22917 Z= 0.321 Chirality : 0.044 0.446 2506 Planarity : 0.005 0.089 2709 Dihedral : 16.368 178.327 2950 Min Nonbonded Distance : 1.858 Molprobity Statistics. All-atom Clashscore : 15.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 4.91 % Allowed : 33.25 % Favored : 61.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.19), residues: 1823 helix: 1.17 (0.19), residues: 686 sheet: -1.44 (0.32), residues: 250 loop : -0.27 (0.21), residues: 887 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 612 HIS 0.004 0.001 HIS A 924 PHE 0.020 0.002 PHE D 703 TYR 0.025 0.002 TYR A1663 ARG 0.019 0.001 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.03934 ( 668) hydrogen bonds : angle 5.03390 ( 1905) metal coordination : bond 0.00910 ( 16) metal coordination : angle 4.32861 ( 21) covalent geometry : bond 0.00504 (16778) covalent geometry : angle 0.62951 (22896) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11474.03 seconds wall clock time: 198 minutes 29.85 seconds (11909.85 seconds total)