Starting phenix.real_space_refine on Mon Jul 22 01:05:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pd8_17605/07_2024/8pd8_17605.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pd8_17605/07_2024/8pd8_17605.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pd8_17605/07_2024/8pd8_17605.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pd8_17605/07_2024/8pd8_17605.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pd8_17605/07_2024/8pd8_17605.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pd8_17605/07_2024/8pd8_17605.cif" } resolution = 3.3 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= 0.001 sd= 0.024 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 2 5.49 5 S 82 5.16 5 C 10520 2.51 5 N 2678 2.21 5 O 2840 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 92": "NH1" <-> "NH2" Residue "A ARG 128": "NH1" <-> "NH2" Residue "A ARG 161": "NH1" <-> "NH2" Residue "A ARG 351": "NH1" <-> "NH2" Residue "A ARG 399": "NH1" <-> "NH2" Residue "A ARG 412": "NH1" <-> "NH2" Residue "A ARG 420": "NH1" <-> "NH2" Residue "A ARG 431": "NH1" <-> "NH2" Residue "A ARG 479": "NH1" <-> "NH2" Residue "A ARG 491": "NH1" <-> "NH2" Residue "A ARG 499": "NH1" <-> "NH2" Residue "A ARG 500": "NH1" <-> "NH2" Residue "A ARG 507": "NH1" <-> "NH2" Residue "A ARG 516": "NH1" <-> "NH2" Residue "A ARG 573": "NH1" <-> "NH2" Residue "A ARG 583": "NH1" <-> "NH2" Residue "A ARG 585": "NH1" <-> "NH2" Residue "A ARG 605": "NH1" <-> "NH2" Residue "A ARG 609": "NH1" <-> "NH2" Residue "A PHE 625": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 646": "NH1" <-> "NH2" Residue "A ARG 733": "NH1" <-> "NH2" Residue "A ARG 756": "NH1" <-> "NH2" Residue "A ARG 803": "NH1" <-> "NH2" Residue "A ARG 806": "NH1" <-> "NH2" Residue "A ARG 809": "NH1" <-> "NH2" Residue "A ARG 812": "NH1" <-> "NH2" Residue "A ARG 856": "NH1" <-> "NH2" Residue "A ARG 865": "NH1" <-> "NH2" Residue "A ARG 875": "NH1" <-> "NH2" Residue "A ARG 887": "NH1" <-> "NH2" Residue "A ARG 899": "NH1" <-> "NH2" Residue "A ARG 903": "NH1" <-> "NH2" Residue "A ARG 910": "NH1" <-> "NH2" Residue "A ARG 940": "NH1" <-> "NH2" Residue "A ARG 976": "NH1" <-> "NH2" Residue "A ARG 990": "NH1" <-> "NH2" Residue "A ARG 1053": "NH1" <-> "NH2" Residue "A ARG 1089": "NH1" <-> "NH2" Residue "A ARG 1092": "NH1" <-> "NH2" Residue "A ARG 1097": "NH1" <-> "NH2" Residue "A ARG 1123": "NH1" <-> "NH2" Residue "A ARG 1158": "NH1" <-> "NH2" Residue "A ARG 1162": "NH1" <-> "NH2" Residue "A ARG 1169": "NH1" <-> "NH2" Residue "A ARG 1185": "NH1" <-> "NH2" Residue "A ARG 1190": "NH1" <-> "NH2" Residue "B ARG 92": "NH1" <-> "NH2" Residue "B ARG 128": "NH1" <-> "NH2" Residue "B ARG 161": "NH1" <-> "NH2" Residue "B ARG 351": "NH1" <-> "NH2" Residue "B ARG 399": "NH1" <-> "NH2" Residue "B ARG 412": "NH1" <-> "NH2" Residue "B ARG 420": "NH1" <-> "NH2" Residue "B ARG 431": "NH1" <-> "NH2" Residue "B ARG 479": "NH1" <-> "NH2" Residue "B ARG 491": "NH1" <-> "NH2" Residue "B ARG 499": "NH1" <-> "NH2" Residue "B ARG 500": "NH1" <-> "NH2" Residue "B ARG 507": "NH1" <-> "NH2" Residue "B ARG 516": "NH1" <-> "NH2" Residue "B ARG 573": "NH1" <-> "NH2" Residue "B ARG 583": "NH1" <-> "NH2" Residue "B ARG 585": "NH1" <-> "NH2" Residue "B ARG 605": "NH1" <-> "NH2" Residue "B ARG 609": "NH1" <-> "NH2" Residue "B PHE 625": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 646": "NH1" <-> "NH2" Residue "B ARG 733": "NH1" <-> "NH2" Residue "B ARG 756": "NH1" <-> "NH2" Residue "B ARG 803": "NH1" <-> "NH2" Residue "B ARG 806": "NH1" <-> "NH2" Residue "B ARG 809": "NH1" <-> "NH2" Residue "B ARG 812": "NH1" <-> "NH2" Residue "B ARG 856": "NH1" <-> "NH2" Residue "B ARG 865": "NH1" <-> "NH2" Residue "B ARG 875": "NH1" <-> "NH2" Residue "B ARG 887": "NH1" <-> "NH2" Residue "B ARG 899": "NH1" <-> "NH2" Residue "B ARG 903": "NH1" <-> "NH2" Residue "B ARG 910": "NH1" <-> "NH2" Residue "B ARG 940": "NH1" <-> "NH2" Residue "B ARG 976": "NH1" <-> "NH2" Residue "B ARG 990": "NH1" <-> "NH2" Residue "B ARG 1053": "NH1" <-> "NH2" Residue "B ARG 1089": "NH1" <-> "NH2" Residue "B ARG 1092": "NH1" <-> "NH2" Residue "B ARG 1097": "NH1" <-> "NH2" Residue "B ARG 1123": "NH1" <-> "NH2" Residue "B ARG 1158": "NH1" <-> "NH2" Residue "B ARG 1162": "NH1" <-> "NH2" Residue "B ARG 1169": "NH1" <-> "NH2" Residue "B ARG 1185": "NH1" <-> "NH2" Residue "B ARG 1190": "NH1" <-> "NH2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 16122 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 8039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1018, 8039 Classifications: {'peptide': 1018} Link IDs: {'PTRANS': 29, 'TRANS': 988} Chain breaks: 5 Chain: "B" Number of atoms: 8039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1018, 8039 Classifications: {'peptide': 1018} Link IDs: {'PTRANS': 29, 'TRANS': 988} Chain breaks: 5 Chain: "A" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Classifications: {'RNA': 1} Modifications used: {'rna3p': 1} Chain: "B" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Classifications: {'RNA': 1} Modifications used: {'rna3p': 1} Time building chain proxies: 9.30, per 1000 atoms: 0.58 Number of scatterers: 16122 At special positions: 0 Unit cell: (115.486, 158.41, 126.728, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 82 16.00 P 2 15.00 O 2840 8.00 N 2678 7.00 C 10520 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 6.68 Conformation dependent library (CDL) restraints added in 2.9 seconds 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3840 Finding SS restraints... Secondary structure from input PDB file: 94 helices and 8 sheets defined 77.7% alpha, 4.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.85 Creating SS restraints... Processing helix chain 'A' and resid 72 through 95 removed outlier: 4.152A pdb=" N LYS A 76 " --> pdb=" O ALA A 72 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 120 removed outlier: 4.040A pdb=" N VAL A 105 " --> pdb=" O PRO A 101 " (cutoff:3.500A) Processing helix chain 'A' and resid 120 through 132 removed outlier: 4.077A pdb=" N HIS A 126 " --> pdb=" O LEU A 122 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N ASP A 129 " --> pdb=" O GLU A 125 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL A 130 " --> pdb=" O HIS A 126 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N HIS A 132 " --> pdb=" O ARG A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 134 through 141 Processing helix chain 'A' and resid 141 through 154 removed outlier: 3.876A pdb=" N MET A 154 " --> pdb=" O SER A 150 " (cutoff:3.500A) Processing helix chain 'A' and resid 155 through 162 Processing helix chain 'A' and resid 162 through 188 removed outlier: 3.925A pdb=" N VAL A 175 " --> pdb=" O LEU A 171 " (cutoff:3.500A) Processing helix chain 'A' and resid 194 through 206 Processing helix chain 'A' and resid 210 through 221 removed outlier: 3.963A pdb=" N LEU A 216 " --> pdb=" O ALA A 212 " (cutoff:3.500A) Processing helix chain 'A' and resid 223 through 254 Processing helix chain 'A' and resid 260 through 273 Processing helix chain 'A' and resid 273 through 291 Processing helix chain 'A' and resid 296 through 317 removed outlier: 3.689A pdb=" N TYR A 312 " --> pdb=" O THR A 308 " (cutoff:3.500A) Processing helix chain 'A' and resid 322 through 337 removed outlier: 3.511A pdb=" N ALA A 326 " --> pdb=" O SER A 322 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 341 Processing helix chain 'A' and resid 342 through 375 Processing helix chain 'A' and resid 376 through 380 removed outlier: 3.580A pdb=" N VAL A 380 " --> pdb=" O LEU A 377 " (cutoff:3.500A) Processing helix chain 'A' and resid 381 through 411 removed outlier: 3.804A pdb=" N TRP A 385 " --> pdb=" O ASP A 381 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N PHE A 386 " --> pdb=" O LYS A 382 " (cutoff:3.500A) Proline residue: A 408 - end of helix Processing helix chain 'A' and resid 418 through 428 Processing helix chain 'A' and resid 432 through 447 removed outlier: 3.649A pdb=" N GLY A 447 " --> pdb=" O GLU A 443 " (cutoff:3.500A) Processing helix chain 'A' and resid 449 through 469 removed outlier: 4.256A pdb=" N SER A 453 " --> pdb=" O ASP A 449 " (cutoff:3.500A) Processing helix chain 'A' and resid 469 through 481 removed outlier: 5.335A pdb=" N GLN A 475 " --> pdb=" O ALA A 471 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N THR A 476 " --> pdb=" O THR A 472 " (cutoff:3.500A) Processing helix chain 'A' and resid 487 through 514 Processing helix chain 'A' and resid 522 through 531 removed outlier: 3.706A pdb=" N ALA A 528 " --> pdb=" O ASP A 524 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU A 531 " --> pdb=" O THR A 527 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 600 removed outlier: 3.571A pdb=" N HIS A 600 " --> pdb=" O LYS A 596 " (cutoff:3.500A) Processing helix chain 'A' and resid 604 through 621 Processing helix chain 'A' and resid 627 through 636 removed outlier: 3.646A pdb=" N LYS A 633 " --> pdb=" O ASP A 629 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N SER A 634 " --> pdb=" O ASP A 630 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N TRP A 635 " --> pdb=" O LEU A 631 " (cutoff:3.500A) Processing helix chain 'A' and resid 639 through 653 Processing helix chain 'A' and resid 678 through 705 removed outlier: 4.050A pdb=" N VAL A 682 " --> pdb=" O MET A 678 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL A 689 " --> pdb=" O ASN A 685 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N VAL A 693 " --> pdb=" O VAL A 689 " (cutoff:3.500A) Proline residue: A 694 - end of helix Processing helix chain 'A' and resid 726 through 743 removed outlier: 3.720A pdb=" N ASP A 730 " --> pdb=" O GLN A 726 " (cutoff:3.500A) Processing helix chain 'A' and resid 743 through 755 removed outlier: 4.511A pdb=" N VAL A 749 " --> pdb=" O ILE A 745 " (cutoff:3.500A) Processing helix chain 'A' and resid 756 through 760 removed outlier: 4.004A pdb=" N ILE A 759 " --> pdb=" O ARG A 756 " (cutoff:3.500A) Processing helix chain 'A' and resid 761 through 780 removed outlier: 3.754A pdb=" N LYS A 765 " --> pdb=" O SER A 761 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N PHE A 766 " --> pdb=" O HIS A 762 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU A 771 " --> pdb=" O ASP A 767 " (cutoff:3.500A) Processing helix chain 'A' and resid 781 through 783 No H-bonds generated for 'chain 'A' and resid 781 through 783' Processing helix chain 'A' and resid 795 through 812 removed outlier: 3.741A pdb=" N LYS A 800 " --> pdb=" O ILE A 796 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ARG A 803 " --> pdb=" O VAL A 799 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ARG A 806 " --> pdb=" O PHE A 802 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG A 809 " --> pdb=" O LEU A 805 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ARG A 812 " --> pdb=" O LEU A 808 " (cutoff:3.500A) Processing helix chain 'A' and resid 813 through 854 Proline residue: A 819 - end of helix removed outlier: 3.950A pdb=" N LYS A 852 " --> pdb=" O GLU A 848 " (cutoff:3.500A) Processing helix chain 'A' and resid 855 through 857 No H-bonds generated for 'chain 'A' and resid 855 through 857' Processing helix chain 'A' and resid 862 through 889 removed outlier: 4.258A pdb=" N GLN A 877 " --> pdb=" O THR A 873 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N VAL A 878 " --> pdb=" O GLY A 874 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY A 883 " --> pdb=" O VAL A 879 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN A 886 " --> pdb=" O LEU A 882 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ARG A 887 " --> pdb=" O GLY A 883 " (cutoff:3.500A) Processing helix chain 'A' and resid 889 through 919 removed outlier: 3.503A pdb=" N GLN A 900 " --> pdb=" O VAL A 896 " (cutoff:3.500A) Processing helix chain 'A' and resid 923 through 942 removed outlier: 3.642A pdb=" N THR A 933 " --> pdb=" O LYS A 929 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N MET A 942 " --> pdb=" O MET A 938 " (cutoff:3.500A) Processing helix chain 'A' and resid 952 through 958 Processing helix chain 'A' and resid 966 through 976 Processing helix chain 'A' and resid 1045 through 1050 Processing helix chain 'A' and resid 1070 through 1080 removed outlier: 3.881A pdb=" N ILE A1075 " --> pdb=" O GLU A1071 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ALA A1076 " --> pdb=" O ASP A1072 " (cutoff:3.500A) Processing helix chain 'A' and resid 1085 through 1108 removed outlier: 3.698A pdb=" N ARG A1097 " --> pdb=" O VAL A1093 " (cutoff:3.500A) Proline residue: A1101 - end of helix removed outlier: 3.605A pdb=" N GLN A1106 " --> pdb=" O LEU A1102 " (cutoff:3.500A) Processing helix chain 'A' and resid 1113 through 1123 removed outlier: 3.802A pdb=" N ARG A1123 " --> pdb=" O LEU A1119 " (cutoff:3.500A) Processing helix chain 'A' and resid 1179 through 1183 removed outlier: 4.192A pdb=" N GLU A1183 " --> pdb=" O ALA A1180 " (cutoff:3.500A) Processing helix chain 'B' and resid 73 through 95 Processing helix chain 'B' and resid 101 through 120 removed outlier: 4.040A pdb=" N VAL B 105 " --> pdb=" O PRO B 101 " (cutoff:3.500A) Processing helix chain 'B' and resid 120 through 132 removed outlier: 4.077A pdb=" N HIS B 126 " --> pdb=" O LEU B 122 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N ASP B 129 " --> pdb=" O GLU B 125 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL B 130 " --> pdb=" O HIS B 126 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N HIS B 132 " --> pdb=" O ARG B 128 " (cutoff:3.500A) Processing helix chain 'B' and resid 134 through 141 Processing helix chain 'B' and resid 141 through 154 removed outlier: 3.876A pdb=" N MET B 154 " --> pdb=" O SER B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 155 through 162 Processing helix chain 'B' and resid 162 through 188 removed outlier: 3.925A pdb=" N VAL B 175 " --> pdb=" O LEU B 171 " (cutoff:3.500A) Processing helix chain 'B' and resid 194 through 206 Processing helix chain 'B' and resid 210 through 221 removed outlier: 3.963A pdb=" N LEU B 216 " --> pdb=" O ALA B 212 " (cutoff:3.500A) Processing helix chain 'B' and resid 223 through 254 Processing helix chain 'B' and resid 260 through 273 Processing helix chain 'B' and resid 273 through 291 Processing helix chain 'B' and resid 296 through 317 removed outlier: 3.688A pdb=" N TYR B 312 " --> pdb=" O THR B 308 " (cutoff:3.500A) Processing helix chain 'B' and resid 322 through 337 removed outlier: 3.511A pdb=" N ALA B 326 " --> pdb=" O SER B 322 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 341 Processing helix chain 'B' and resid 342 through 375 Processing helix chain 'B' and resid 376 through 380 removed outlier: 3.581A pdb=" N VAL B 380 " --> pdb=" O LEU B 377 " (cutoff:3.500A) Processing helix chain 'B' and resid 381 through 411 removed outlier: 3.804A pdb=" N TRP B 385 " --> pdb=" O ASP B 381 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N PHE B 386 " --> pdb=" O LYS B 382 " (cutoff:3.500A) Proline residue: B 408 - end of helix Processing helix chain 'B' and resid 418 through 428 Processing helix chain 'B' and resid 432 through 447 removed outlier: 3.649A pdb=" N GLY B 447 " --> pdb=" O GLU B 443 " (cutoff:3.500A) Processing helix chain 'B' and resid 449 through 469 removed outlier: 4.256A pdb=" N SER B 453 " --> pdb=" O ASP B 449 " (cutoff:3.500A) Processing helix chain 'B' and resid 469 through 481 removed outlier: 5.335A pdb=" N GLN B 475 " --> pdb=" O ALA B 471 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N THR B 476 " --> pdb=" O THR B 472 " (cutoff:3.500A) Processing helix chain 'B' and resid 487 through 514 Processing helix chain 'B' and resid 522 through 531 removed outlier: 3.706A pdb=" N ALA B 528 " --> pdb=" O ASP B 524 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU B 531 " --> pdb=" O THR B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 600 removed outlier: 3.571A pdb=" N HIS B 600 " --> pdb=" O LYS B 596 " (cutoff:3.500A) Processing helix chain 'B' and resid 604 through 621 Processing helix chain 'B' and resid 627 through 636 removed outlier: 3.646A pdb=" N LYS B 633 " --> pdb=" O ASP B 629 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N SER B 634 " --> pdb=" O ASP B 630 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N TRP B 635 " --> pdb=" O LEU B 631 " (cutoff:3.500A) Processing helix chain 'B' and resid 639 through 653 Processing helix chain 'B' and resid 678 through 705 removed outlier: 4.050A pdb=" N VAL B 682 " --> pdb=" O MET B 678 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL B 689 " --> pdb=" O ASN B 685 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N VAL B 693 " --> pdb=" O VAL B 689 " (cutoff:3.500A) Proline residue: B 694 - end of helix Processing helix chain 'B' and resid 726 through 743 removed outlier: 3.720A pdb=" N ASP B 730 " --> pdb=" O GLN B 726 " (cutoff:3.500A) Processing helix chain 'B' and resid 743 through 755 removed outlier: 4.512A pdb=" N VAL B 749 " --> pdb=" O ILE B 745 " (cutoff:3.500A) Processing helix chain 'B' and resid 756 through 760 removed outlier: 4.003A pdb=" N ILE B 759 " --> pdb=" O ARG B 756 " (cutoff:3.500A) Processing helix chain 'B' and resid 761 through 780 removed outlier: 3.754A pdb=" N LYS B 765 " --> pdb=" O SER B 761 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N PHE B 766 " --> pdb=" O HIS B 762 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU B 771 " --> pdb=" O ASP B 767 " (cutoff:3.500A) Processing helix chain 'B' and resid 781 through 783 No H-bonds generated for 'chain 'B' and resid 781 through 783' Processing helix chain 'B' and resid 795 through 812 removed outlier: 3.741A pdb=" N LYS B 800 " --> pdb=" O ILE B 796 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ARG B 803 " --> pdb=" O VAL B 799 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ARG B 806 " --> pdb=" O PHE B 802 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG B 809 " --> pdb=" O LEU B 805 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ARG B 812 " --> pdb=" O LEU B 808 " (cutoff:3.500A) Processing helix chain 'B' and resid 813 through 854 Proline residue: B 819 - end of helix removed outlier: 3.951A pdb=" N LYS B 852 " --> pdb=" O GLU B 848 " (cutoff:3.500A) Processing helix chain 'B' and resid 855 through 857 No H-bonds generated for 'chain 'B' and resid 855 through 857' Processing helix chain 'B' and resid 862 through 889 removed outlier: 4.258A pdb=" N GLN B 877 " --> pdb=" O THR B 873 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL B 878 " --> pdb=" O GLY B 874 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY B 883 " --> pdb=" O VAL B 879 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN B 886 " --> pdb=" O LEU B 882 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ARG B 887 " --> pdb=" O GLY B 883 " (cutoff:3.500A) Processing helix chain 'B' and resid 889 through 919 removed outlier: 3.503A pdb=" N GLN B 900 " --> pdb=" O VAL B 896 " (cutoff:3.500A) Processing helix chain 'B' and resid 923 through 942 removed outlier: 3.642A pdb=" N THR B 933 " --> pdb=" O LYS B 929 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N MET B 942 " --> pdb=" O MET B 938 " (cutoff:3.500A) Processing helix chain 'B' and resid 952 through 958 Processing helix chain 'B' and resid 966 through 976 Processing helix chain 'B' and resid 1045 through 1050 Processing helix chain 'B' and resid 1070 through 1080 removed outlier: 3.881A pdb=" N ILE B1075 " --> pdb=" O GLU B1071 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ALA B1076 " --> pdb=" O ASP B1072 " (cutoff:3.500A) Processing helix chain 'B' and resid 1085 through 1108 removed outlier: 3.698A pdb=" N ARG B1097 " --> pdb=" O VAL B1093 " (cutoff:3.500A) Proline residue: B1101 - end of helix removed outlier: 3.605A pdb=" N GLN B1106 " --> pdb=" O LEU B1102 " (cutoff:3.500A) Processing helix chain 'B' and resid 1113 through 1123 removed outlier: 3.802A pdb=" N ARG B1123 " --> pdb=" O LEU B1119 " (cutoff:3.500A) Processing helix chain 'B' and resid 1179 through 1183 removed outlier: 4.192A pdb=" N GLU B1183 " --> pdb=" O ALA B1180 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 978 through 982 removed outlier: 6.339A pdb=" N GLN A1064 " --> pdb=" O VAL A1002 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 987 through 989 removed outlier: 6.443A pdb=" N VAL A 987 " --> pdb=" O CYS A1059 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N CYS A1059 " --> pdb=" O VAL A 987 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 1125 through 1126 removed outlier: 6.680A pdb=" N ARG A1185 " --> pdb=" O ILE A1148 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASP A1144 " --> pdb=" O VAL A1189 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 1134 through 1136 Processing sheet with id=AA5, first strand: chain 'B' and resid 978 through 982 removed outlier: 6.340A pdb=" N GLN B1064 " --> pdb=" O VAL B1002 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 987 through 989 removed outlier: 6.443A pdb=" N VAL B 987 " --> pdb=" O CYS B1059 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N CYS B1059 " --> pdb=" O VAL B 987 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 1125 through 1126 removed outlier: 6.681A pdb=" N ARG B1185 " --> pdb=" O ILE B1148 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASP B1144 " --> pdb=" O VAL B1189 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 1134 through 1136 1162 hydrogen bonds defined for protein. 3414 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 5.77 Time building geometry restraints manager: 7.27 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: 4272 1.33 - 1.45: 2725 1.45 - 1.58: 9285 1.58 - 1.70: 4 1.70 - 1.82: 152 Bond restraints: 16438 Sorted by residual: bond pdb=" CZ ARG B 583 " pdb=" NH2 ARG B 583 " ideal model delta sigma weight residual 1.330 1.297 0.033 1.30e-02 5.92e+03 6.56e+00 bond pdb=" CZ ARG A 583 " pdb=" NH2 ARG A 583 " ideal model delta sigma weight residual 1.330 1.297 0.033 1.30e-02 5.92e+03 6.41e+00 bond pdb=" CZ ARG B 865 " pdb=" NH2 ARG B 865 " ideal model delta sigma weight residual 1.330 1.299 0.031 1.30e-02 5.92e+03 5.66e+00 bond pdb=" CZ ARG A 865 " pdb=" NH2 ARG A 865 " ideal model delta sigma weight residual 1.330 1.299 0.031 1.30e-02 5.92e+03 5.60e+00 bond pdb=" CZ ARG A 856 " pdb=" NH2 ARG A 856 " ideal model delta sigma weight residual 1.330 1.299 0.031 1.30e-02 5.92e+03 5.58e+00 ... (remaining 16433 not shown) Histogram of bond angle deviations from ideal: 97.48 - 105.14: 264 105.14 - 112.81: 9153 112.81 - 120.48: 7046 120.48 - 128.14: 5703 128.14 - 135.81: 138 Bond angle restraints: 22304 Sorted by residual: angle pdb=" CA LYS B 224 " pdb=" CB LYS B 224 " pdb=" CG LYS B 224 " ideal model delta sigma weight residual 114.10 123.66 -9.56 2.00e+00 2.50e-01 2.28e+01 angle pdb=" CA LYS A 224 " pdb=" CB LYS A 224 " pdb=" CG LYS A 224 " ideal model delta sigma weight residual 114.10 123.65 -9.55 2.00e+00 2.50e-01 2.28e+01 angle pdb=" CA ARG B 128 " pdb=" CB ARG B 128 " pdb=" CG ARG B 128 " ideal model delta sigma weight residual 114.10 123.06 -8.96 2.00e+00 2.50e-01 2.01e+01 angle pdb=" CA ARG A 128 " pdb=" CB ARG A 128 " pdb=" CG ARG A 128 " ideal model delta sigma weight residual 114.10 123.05 -8.95 2.00e+00 2.50e-01 2.00e+01 angle pdb=" CA ARG A 756 " pdb=" CB ARG A 756 " pdb=" CG ARG A 756 " ideal model delta sigma weight residual 114.10 122.94 -8.84 2.00e+00 2.50e-01 1.95e+01 ... (remaining 22299 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 29.58: 9582 29.58 - 59.17: 194 59.17 - 88.75: 24 88.75 - 118.34: 0 118.34 - 147.92: 6 Dihedral angle restraints: 9806 sinusoidal: 3886 harmonic: 5920 Sorted by residual: dihedral pdb=" C5' CMP A1401 " pdb=" O5' CMP A1401 " pdb=" P CMP A1401 " pdb=" O1P CMP A1401 " ideal model delta sinusoidal sigma weight residual 60.00 -152.08 -147.92 1 2.00e+01 2.50e-03 4.43e+01 dihedral pdb=" C5' CMP B1401 " pdb=" O5' CMP B1401 " pdb=" P CMP B1401 " pdb=" O1P CMP B1401 " ideal model delta sinusoidal sigma weight residual 60.00 -152.10 -147.90 1 2.00e+01 2.50e-03 4.43e+01 dihedral pdb=" C3' CMP B1401 " pdb=" O3' CMP B1401 " pdb=" P CMP B1401 " pdb=" O1P CMP B1401 " ideal model delta sinusoidal sigma weight residual 300.00 159.68 140.32 1 2.00e+01 2.50e-03 4.25e+01 ... (remaining 9803 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.039: 1715 0.039 - 0.077: 710 0.077 - 0.116: 214 0.116 - 0.155: 34 0.155 - 0.193: 11 Chirality restraints: 2684 Sorted by residual: chirality pdb=" CA LYS B 861 " pdb=" N LYS B 861 " pdb=" C LYS B 861 " pdb=" CB LYS B 861 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 9.36e-01 chirality pdb=" CA LYS A 861 " pdb=" N LYS A 861 " pdb=" C LYS A 861 " pdb=" CB LYS A 861 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 9.17e-01 chirality pdb=" CA GLU B 616 " pdb=" N GLU B 616 " pdb=" C GLU B 616 " pdb=" CB GLU B 616 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.04e-01 ... (remaining 2681 not shown) Planarity restraints: 2738 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR A 843 " 0.023 2.00e-02 2.50e+03 1.91e-02 7.31e+00 pdb=" CG TYR A 843 " -0.015 2.00e-02 2.50e+03 pdb=" CD1 TYR A 843 " -0.011 2.00e-02 2.50e+03 pdb=" CD2 TYR A 843 " 0.011 2.00e-02 2.50e+03 pdb=" CE1 TYR A 843 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR A 843 " -0.020 2.00e-02 2.50e+03 pdb=" CZ TYR A 843 " -0.022 2.00e-02 2.50e+03 pdb=" OH TYR A 843 " 0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 843 " 0.023 2.00e-02 2.50e+03 1.91e-02 7.27e+00 pdb=" CG TYR B 843 " -0.016 2.00e-02 2.50e+03 pdb=" CD1 TYR B 843 " -0.011 2.00e-02 2.50e+03 pdb=" CD2 TYR B 843 " 0.011 2.00e-02 2.50e+03 pdb=" CE1 TYR B 843 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR B 843 " -0.019 2.00e-02 2.50e+03 pdb=" CZ TYR B 843 " -0.023 2.00e-02 2.50e+03 pdb=" OH TYR B 843 " 0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS B 614 " 0.029 2.00e-02 2.50e+03 2.17e-02 7.07e+00 pdb=" CG HIS B 614 " -0.037 2.00e-02 2.50e+03 pdb=" ND1 HIS B 614 " -0.010 2.00e-02 2.50e+03 pdb=" CD2 HIS B 614 " -0.011 2.00e-02 2.50e+03 pdb=" CE1 HIS B 614 " 0.013 2.00e-02 2.50e+03 pdb=" NE2 HIS B 614 " 0.016 2.00e-02 2.50e+03 ... (remaining 2735 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 2971 2.77 - 3.30: 16714 3.30 - 3.84: 25999 3.84 - 4.37: 30223 4.37 - 4.90: 52092 Nonbonded interactions: 127999 Sorted by model distance: nonbonded pdb=" O ASP A 534 " pdb=" OD1 ASP A 534 " model vdw 2.240 3.040 nonbonded pdb=" O ASP B 534 " pdb=" OD1 ASP B 534 " model vdw 2.240 3.040 nonbonded pdb=" OE2 GLU A 233 " pdb=" NH2 ARG A 399 " model vdw 2.339 2.520 nonbonded pdb=" OE2 GLU B 233 " pdb=" NH2 ARG B 399 " model vdw 2.340 2.520 nonbonded pdb=" O ILE B 81 " pdb=" OG SER B 84 " model vdw 2.344 2.440 ... (remaining 127994 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } 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: 1.340 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.020 Extract box with map and model: 0.670 Check model and map are aligned: 0.120 Set scattering table: 0.160 Process input model: 45.740 Find NCS groups from input model: 0.710 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.780 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 51.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6839 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 16438 Z= 0.351 Angle : 0.848 10.292 22304 Z= 0.479 Chirality : 0.046 0.193 2684 Planarity : 0.005 0.050 2738 Dihedral : 13.011 147.921 5966 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 0.00 % Allowed : 4.68 % Favored : 95.32 % 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: 0.77 (0.19), residues: 2012 helix: 0.82 (0.13), residues: 1416 sheet: -0.02 (0.52), residues: 82 loop : 0.04 (0.29), residues: 514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRP B 643 HIS 0.007 0.001 HIS A 928 PHE 0.021 0.002 PHE B 625 TYR 0.034 0.003 TYR B 984 ARG 0.011 0.001 ARG B1169 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 530 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 530 time to evaluate : 1.817 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 133 MET cc_start: 0.6696 (mmm) cc_final: 0.6060 (mmm) REVERT: A 149 GLU cc_start: 0.7701 (tm-30) cc_final: 0.7391 (tm-30) REVERT: A 155 ASP cc_start: 0.7110 (t70) cc_final: 0.6670 (t70) REVERT: A 164 SER cc_start: 0.8254 (m) cc_final: 0.7699 (t) REVERT: A 209 ASP cc_start: 0.7641 (t0) cc_final: 0.7123 (t0) REVERT: A 300 GLU cc_start: 0.8015 (mt-10) cc_final: 0.7810 (mt-10) REVERT: A 338 LYS cc_start: 0.7787 (mtmt) cc_final: 0.7558 (mtpt) REVERT: A 344 GLU cc_start: 0.7318 (mt-10) cc_final: 0.7028 (mt-10) REVERT: A 375 LYS cc_start: 0.8078 (mttt) cc_final: 0.7652 (mtpp) REVERT: A 380 VAL cc_start: 0.8634 (t) cc_final: 0.8309 (m) REVERT: A 383 MET cc_start: 0.6925 (mmp) cc_final: 0.6433 (mmm) REVERT: A 448 ASN cc_start: 0.8635 (m-40) cc_final: 0.8397 (m110) REVERT: A 485 ASP cc_start: 0.7960 (m-30) cc_final: 0.7646 (p0) REVERT: A 515 ASP cc_start: 0.7650 (t70) cc_final: 0.7340 (t70) REVERT: A 522 ASP cc_start: 0.7097 (t0) cc_final: 0.6579 (t0) REVERT: A 525 ILE cc_start: 0.7205 (mm) cc_final: 0.6839 (mt) REVERT: A 531 GLU cc_start: 0.7957 (tt0) cc_final: 0.7131 (tm-30) REVERT: A 534 ASP cc_start: 0.6889 (p0) cc_final: 0.6507 (p0) REVERT: A 578 MET cc_start: 0.6531 (mmm) cc_final: 0.6033 (mmm) REVERT: A 580 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7519 (tp30) REVERT: A 584 LEU cc_start: 0.8064 (mt) cc_final: 0.7686 (mt) REVERT: A 591 LYS cc_start: 0.8066 (mttp) cc_final: 0.7708 (mtpp) REVERT: A 613 GLN cc_start: 0.7978 (tt0) cc_final: 0.7640 (tm-30) REVERT: A 634 SER cc_start: 0.8462 (m) cc_final: 0.8104 (p) REVERT: A 635 TRP cc_start: 0.7405 (p90) cc_final: 0.7154 (p90) REVERT: A 645 LYS cc_start: 0.7595 (tttt) cc_final: 0.7265 (tttt) REVERT: A 828 LYS cc_start: 0.7315 (mmtt) cc_final: 0.7076 (mmtt) REVERT: A 857 MET cc_start: 0.7329 (ttm) cc_final: 0.6803 (ttm) REVERT: A 869 HIS cc_start: 0.6619 (t70) cc_final: 0.6414 (t-90) REVERT: A 887 ARG cc_start: 0.7249 (mmm-85) cc_final: 0.7019 (mmm-85) REVERT: A 958 LYS cc_start: 0.7961 (tttt) cc_final: 0.7655 (mttm) REVERT: A 991 GLU cc_start: 0.5641 (mt-10) cc_final: 0.5347 (mm-30) REVERT: A 998 LEU cc_start: 0.5553 (mp) cc_final: 0.5106 (mp) REVERT: A 1066 TYR cc_start: 0.6402 (m-80) cc_final: 0.6179 (m-10) REVERT: A 1068 ILE cc_start: 0.6230 (mp) cc_final: 0.5880 (pt) REVERT: B 133 MET cc_start: 0.6528 (mmm) cc_final: 0.5882 (mmm) REVERT: B 155 ASP cc_start: 0.7129 (t70) cc_final: 0.6690 (t70) REVERT: B 160 MET cc_start: 0.7427 (mmt) cc_final: 0.7127 (mmm) REVERT: B 164 SER cc_start: 0.8202 (m) cc_final: 0.7726 (t) REVERT: B 218 LYS cc_start: 0.7676 (mttt) cc_final: 0.7325 (mtpp) REVERT: B 268 PHE cc_start: 0.7618 (t80) cc_final: 0.7378 (t80) REVERT: B 300 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7672 (mt-10) REVERT: B 375 LYS cc_start: 0.8092 (mttt) cc_final: 0.7626 (mtpp) REVERT: B 380 VAL cc_start: 0.8592 (t) cc_final: 0.8276 (m) REVERT: B 383 MET cc_start: 0.7061 (mmp) cc_final: 0.6837 (mmm) REVERT: B 443 GLU cc_start: 0.7983 (tm-30) cc_final: 0.7756 (tm-30) REVERT: B 448 ASN cc_start: 0.8664 (m-40) cc_final: 0.8408 (m-40) REVERT: B 475 GLN cc_start: 0.7997 (tp40) cc_final: 0.7795 (mm-40) REVERT: B 479 ARG cc_start: 0.7669 (ttp-170) cc_final: 0.7355 (ttm-80) REVERT: B 485 ASP cc_start: 0.7982 (m-30) cc_final: 0.7661 (p0) REVERT: B 494 MET cc_start: 0.7417 (tpp) cc_final: 0.6959 (tpp) REVERT: B 500 ARG cc_start: 0.7453 (tpp80) cc_final: 0.7112 (tpp80) REVERT: B 515 ASP cc_start: 0.7519 (t70) cc_final: 0.7168 (t70) REVERT: B 522 ASP cc_start: 0.7252 (t0) cc_final: 0.6758 (t0) REVERT: B 525 ILE cc_start: 0.7189 (mm) cc_final: 0.6835 (mt) REVERT: B 534 ASP cc_start: 0.6730 (p0) cc_final: 0.6354 (p0) REVERT: B 578 MET cc_start: 0.6833 (mmm) cc_final: 0.6468 (mmm) REVERT: B 588 LYS cc_start: 0.7631 (ttmt) cc_final: 0.7385 (ttmt) REVERT: B 591 LYS cc_start: 0.8249 (mttp) cc_final: 0.8009 (mtpp) REVERT: B 606 GLU cc_start: 0.7423 (mp0) cc_final: 0.7221 (pm20) REVERT: B 610 LEU cc_start: 0.8041 (mp) cc_final: 0.7784 (mt) REVERT: B 613 GLN cc_start: 0.7807 (tt0) cc_final: 0.7519 (tm-30) REVERT: B 634 SER cc_start: 0.8672 (m) cc_final: 0.8005 (p) REVERT: B 635 TRP cc_start: 0.7447 (p90) cc_final: 0.6263 (p90) REVERT: B 644 LEU cc_start: 0.7971 (mt) cc_final: 0.7650 (mt) REVERT: B 645 LYS cc_start: 0.7959 (tttt) cc_final: 0.7479 (tttt) REVERT: B 828 LYS cc_start: 0.7241 (mmtt) cc_final: 0.6685 (mmmm) REVERT: B 832 GLN cc_start: 0.6965 (tp40) cc_final: 0.6660 (tp-100) REVERT: B 839 VAL cc_start: 0.7759 (m) cc_final: 0.7460 (p) REVERT: B 852 LYS cc_start: 0.8016 (mmtm) cc_final: 0.7450 (mmmm) REVERT: B 857 MET cc_start: 0.7473 (ttm) cc_final: 0.6993 (ttp) REVERT: B 860 ASN cc_start: 0.6801 (t0) cc_final: 0.6584 (t0) REVERT: B 863 ILE cc_start: 0.5962 (mm) cc_final: 0.4759 (tp) REVERT: B 867 LEU cc_start: 0.7526 (mp) cc_final: 0.7276 (mp) REVERT: B 925 MET cc_start: 0.7265 (tmm) cc_final: 0.6879 (tmm) REVERT: B 929 LYS cc_start: 0.7316 (tttt) cc_final: 0.7047 (ttmt) REVERT: B 958 LYS cc_start: 0.7930 (tttt) cc_final: 0.7621 (mttm) REVERT: B 962 TRP cc_start: 0.6463 (p-90) cc_final: 0.5994 (p90) REVERT: B 991 GLU cc_start: 0.6133 (mt-10) cc_final: 0.5664 (mm-30) REVERT: B 998 LEU cc_start: 0.5557 (mp) cc_final: 0.5089 (mp) REVERT: B 1007 LYS cc_start: 0.5593 (tttt) cc_final: 0.5205 (ttpp) REVERT: B 1035 TYR cc_start: 0.7058 (m-80) cc_final: 0.6623 (m-80) REVERT: B 1066 TYR cc_start: 0.6482 (m-80) cc_final: 0.6273 (m-10) REVERT: B 1068 ILE cc_start: 0.6372 (mp) cc_final: 0.6155 (pt) REVERT: B 1104 MET cc_start: 0.6908 (tpp) cc_final: 0.6579 (mmm) REVERT: B 1122 GLU cc_start: 0.7588 (tp30) cc_final: 0.7288 (tp30) outliers start: 0 outliers final: 0 residues processed: 530 average time/residue: 0.2833 time to fit residues: 218.0822 Evaluate side-chains 448 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 448 time to evaluate : 1.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 170 optimal weight: 0.6980 chunk 153 optimal weight: 3.9990 chunk 84 optimal weight: 0.7980 chunk 52 optimal weight: 0.8980 chunk 103 optimal weight: 3.9990 chunk 81 optimal weight: 0.0370 chunk 158 optimal weight: 9.9990 chunk 61 optimal weight: 0.9980 chunk 96 optimal weight: 3.9990 chunk 117 optimal weight: 1.9990 chunk 183 optimal weight: 5.9990 overall best weight: 0.6858 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 126 HIS ** A 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 421 ASN A 691 ASN A 877 GLN B 126 HIS B 192 ASN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 421 ASN B 510 ASN B 691 ASN B 900 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6858 moved from start: 0.1856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 16438 Z= 0.208 Angle : 0.597 8.372 22304 Z= 0.313 Chirality : 0.041 0.144 2684 Planarity : 0.004 0.047 2738 Dihedral : 8.542 146.016 2194 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 5.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 1.94 % Allowed : 11.07 % Favored : 86.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.36 (0.18), residues: 2012 helix: 1.26 (0.13), residues: 1464 sheet: -0.23 (0.54), residues: 94 loop : 0.25 (0.30), residues: 454 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP A 962 HIS 0.009 0.001 HIS B 928 PHE 0.017 0.002 PHE A 268 TYR 0.026 0.001 TYR A 309 ARG 0.006 0.001 ARG A 812 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 485 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 451 time to evaluate : 1.788 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 133 MET cc_start: 0.6394 (mmm) cc_final: 0.5767 (mmm) REVERT: A 149 GLU cc_start: 0.7729 (tm-30) cc_final: 0.7376 (tm-30) REVERT: A 164 SER cc_start: 0.8053 (m) cc_final: 0.7713 (t) REVERT: A 188 LEU cc_start: 0.8141 (OUTLIER) cc_final: 0.7882 (tt) REVERT: A 209 ASP cc_start: 0.7631 (t0) cc_final: 0.7144 (t70) REVERT: A 231 GLU cc_start: 0.7394 (tt0) cc_final: 0.7122 (mt-10) REVERT: A 289 PHE cc_start: 0.8368 (m-80) cc_final: 0.7965 (m-80) REVERT: A 375 LYS cc_start: 0.8122 (mttt) cc_final: 0.7732 (mtpp) REVERT: A 380 VAL cc_start: 0.8571 (t) cc_final: 0.8282 (m) REVERT: A 383 MET cc_start: 0.6874 (mmp) cc_final: 0.6666 (mmm) REVERT: A 483 MET cc_start: 0.8212 (mtp) cc_final: 0.7816 (mtm) REVERT: A 485 ASP cc_start: 0.8058 (m-30) cc_final: 0.7656 (p0) REVERT: A 500 ARG cc_start: 0.7501 (tpp80) cc_final: 0.7175 (tpp80) REVERT: A 503 GLU cc_start: 0.7380 (mt-10) cc_final: 0.7174 (mm-30) REVERT: A 515 ASP cc_start: 0.7666 (t70) cc_final: 0.7267 (t70) REVERT: A 516 ARG cc_start: 0.8088 (ptm160) cc_final: 0.7719 (ptm160) REVERT: A 517 PHE cc_start: 0.8317 (m-80) cc_final: 0.8000 (m-80) REVERT: A 522 ASP cc_start: 0.7103 (t0) cc_final: 0.6417 (t0) REVERT: A 525 ILE cc_start: 0.7157 (mm) cc_final: 0.6737 (mt) REVERT: A 527 THR cc_start: 0.7515 (t) cc_final: 0.7286 (p) REVERT: A 531 GLU cc_start: 0.7939 (tt0) cc_final: 0.7177 (tm-30) REVERT: A 534 ASP cc_start: 0.7225 (p0) cc_final: 0.6827 (p0) REVERT: A 580 GLU cc_start: 0.7813 (mt-10) cc_final: 0.7566 (tp30) REVERT: A 584 LEU cc_start: 0.8070 (mt) cc_final: 0.7762 (mt) REVERT: A 591 LYS cc_start: 0.8094 (mttp) cc_final: 0.7873 (mtpp) REVERT: A 599 GLU cc_start: 0.7917 (mm-30) cc_final: 0.7665 (mm-30) REVERT: A 602 MET cc_start: 0.6384 (mmp) cc_final: 0.6002 (mmm) REVERT: A 606 GLU cc_start: 0.7523 (pm20) cc_final: 0.7220 (pm20) REVERT: A 613 GLN cc_start: 0.7782 (tt0) cc_final: 0.7551 (tm-30) REVERT: A 634 SER cc_start: 0.8481 (m) cc_final: 0.8033 (p) REVERT: A 647 LYS cc_start: 0.7424 (mmmt) cc_final: 0.7027 (mmtt) REVERT: A 828 LYS cc_start: 0.7174 (mmtt) cc_final: 0.6917 (mmtt) REVERT: A 847 GLU cc_start: 0.6948 (mm-30) cc_final: 0.6725 (mm-30) REVERT: A 857 MET cc_start: 0.7447 (ttm) cc_final: 0.6990 (ttp) REVERT: A 881 GLU cc_start: 0.7847 (mt-10) cc_final: 0.7571 (mm-30) REVERT: A 887 ARG cc_start: 0.7241 (mmm-85) cc_final: 0.6970 (mmm-85) REVERT: A 926 GLU cc_start: 0.7413 (mt-10) cc_final: 0.7115 (mm-30) REVERT: A 935 GLU cc_start: 0.7438 (mt-10) cc_final: 0.7172 (tp30) REVERT: A 938 MET cc_start: 0.7741 (tpp) cc_final: 0.7340 (ttt) REVERT: A 947 SER cc_start: 0.7764 (t) cc_final: 0.7373 (p) REVERT: A 954 GLU cc_start: 0.7963 (pm20) cc_final: 0.7617 (pm20) REVERT: A 958 LYS cc_start: 0.7887 (tttt) cc_final: 0.7569 (mtmm) REVERT: A 991 GLU cc_start: 0.5720 (mt-10) cc_final: 0.5196 (mm-30) REVERT: A 1007 LYS cc_start: 0.5663 (tttt) cc_final: 0.5264 (tttp) REVERT: A 1068 ILE cc_start: 0.5954 (mp) cc_final: 0.5504 (tt) REVERT: A 1087 GLU cc_start: 0.6705 (tt0) cc_final: 0.6251 (tp30) REVERT: A 1122 GLU cc_start: 0.7405 (mm-30) cc_final: 0.7195 (tp30) REVERT: B 133 MET cc_start: 0.6146 (mmm) cc_final: 0.5535 (mmm) REVERT: B 164 SER cc_start: 0.8105 (m) cc_final: 0.7810 (t) REVERT: B 188 LEU cc_start: 0.8178 (OUTLIER) cc_final: 0.7962 (tt) REVERT: B 197 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7400 (mt-10) REVERT: B 375 LYS cc_start: 0.8143 (mttt) cc_final: 0.7928 (mttp) REVERT: B 380 VAL cc_start: 0.8665 (t) cc_final: 0.8333 (m) REVERT: B 383 MET cc_start: 0.6842 (mmp) cc_final: 0.6632 (mmm) REVERT: B 443 GLU cc_start: 0.7987 (tm-30) cc_final: 0.7709 (tm-30) REVERT: B 475 GLN cc_start: 0.7978 (tp40) cc_final: 0.7771 (mm-40) REVERT: B 479 ARG cc_start: 0.7668 (ttp-170) cc_final: 0.7390 (ttm-80) REVERT: B 483 MET cc_start: 0.8596 (mtp) cc_final: 0.8134 (mtm) REVERT: B 485 ASP cc_start: 0.8011 (m-30) cc_final: 0.7678 (p0) REVERT: B 500 ARG cc_start: 0.7471 (tpp80) cc_final: 0.7075 (ttm-80) REVERT: B 515 ASP cc_start: 0.7484 (t70) cc_final: 0.7143 (t70) REVERT: B 518 LEU cc_start: 0.7065 (mt) cc_final: 0.6826 (mt) REVERT: B 522 ASP cc_start: 0.7197 (t0) cc_final: 0.6432 (t0) REVERT: B 525 ILE cc_start: 0.7221 (mm) cc_final: 0.6742 (mt) REVERT: B 527 THR cc_start: 0.7734 (t) cc_final: 0.7527 (p) REVERT: B 534 ASP cc_start: 0.7100 (p0) cc_final: 0.6683 (p0) REVERT: B 578 MET cc_start: 0.6800 (mmm) cc_final: 0.6467 (mmm) REVERT: B 588 LYS cc_start: 0.7658 (ttmt) cc_final: 0.7281 (ttmt) REVERT: B 591 LYS cc_start: 0.8253 (mttp) cc_final: 0.8022 (mtpp) REVERT: B 606 GLU cc_start: 0.7463 (mp0) cc_final: 0.7240 (pm20) REVERT: B 610 LEU cc_start: 0.8211 (mp) cc_final: 0.7891 (tp) REVERT: B 613 GLN cc_start: 0.7681 (tt0) cc_final: 0.7238 (tm-30) REVERT: B 634 SER cc_start: 0.8587 (m) cc_final: 0.8114 (p) REVERT: B 645 LYS cc_start: 0.7910 (tttt) cc_final: 0.7424 (tptt) REVERT: B 832 GLN cc_start: 0.7081 (tp40) cc_final: 0.6744 (tp40) REVERT: B 852 LYS cc_start: 0.7999 (mmtm) cc_final: 0.7528 (mmmm) REVERT: B 857 MET cc_start: 0.7379 (ttm) cc_final: 0.7119 (ttp) REVERT: B 860 ASN cc_start: 0.6304 (t0) cc_final: 0.6101 (t0) REVERT: B 863 ILE cc_start: 0.5634 (mm) cc_final: 0.4963 (tp) REVERT: B 867 LEU cc_start: 0.7759 (mp) cc_final: 0.7445 (mp) REVERT: B 929 LYS cc_start: 0.7189 (tttt) cc_final: 0.6952 (ttmt) REVERT: B 946 SER cc_start: 0.7682 (p) cc_final: 0.7413 (p) REVERT: B 947 SER cc_start: 0.7865 (t) cc_final: 0.7352 (p) REVERT: B 982 PHE cc_start: 0.5823 (m-80) cc_final: 0.5592 (m-10) REVERT: B 1007 LYS cc_start: 0.5749 (tttt) cc_final: 0.5481 (tttt) REVERT: B 1068 ILE cc_start: 0.6023 (mp) cc_final: 0.5677 (tt) REVERT: B 1073 MET cc_start: 0.6374 (mmm) cc_final: 0.6006 (tmm) REVERT: B 1077 ILE cc_start: 0.7675 (mm) cc_final: 0.7349 (mt) REVERT: B 1104 MET cc_start: 0.7159 (tpp) cc_final: 0.6746 (tpt) REVERT: B 1122 GLU cc_start: 0.7550 (tp30) cc_final: 0.7261 (tp30) outliers start: 34 outliers final: 14 residues processed: 467 average time/residue: 0.2805 time to fit residues: 191.4812 Evaluate side-chains 454 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 438 time to evaluate : 1.677 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 419 TRP Chi-restraints excluded: chain A residue 853 ILE Chi-restraints excluded: chain A residue 900 GLN Chi-restraints excluded: chain A residue 932 LEU Chi-restraints excluded: chain B residue 188 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 419 TRP Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 932 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 101 optimal weight: 0.9990 chunk 56 optimal weight: 0.9980 chunk 152 optimal weight: 6.9990 chunk 124 optimal weight: 0.8980 chunk 50 optimal weight: 0.8980 chunk 183 optimal weight: 4.9990 chunk 198 optimal weight: 8.9990 chunk 163 optimal weight: 0.8980 chunk 182 optimal weight: 0.9980 chunk 62 optimal weight: 0.9990 chunk 147 optimal weight: 1.9990 overall best weight: 0.9380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 900 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6871 moved from start: 0.2273 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 16438 Z= 0.246 Angle : 0.569 9.532 22304 Z= 0.294 Chirality : 0.041 0.147 2684 Planarity : 0.004 0.041 2738 Dihedral : 8.360 144.218 2194 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.49 % Favored : 98.51 % Rotamer: Outliers : 2.85 % Allowed : 12.16 % Favored : 84.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.52 (0.18), residues: 2012 helix: 1.46 (0.13), residues: 1462 sheet: -0.15 (0.63), residues: 64 loop : -0.03 (0.29), residues: 486 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 962 HIS 0.005 0.001 HIS B 928 PHE 0.013 0.001 PHE A 982 TYR 0.025 0.001 TYR A 309 ARG 0.005 0.000 ARG B 812 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 505 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 455 time to evaluate : 1.902 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 133 MET cc_start: 0.6504 (mmm) cc_final: 0.5940 (mmm) REVERT: A 149 GLU cc_start: 0.7723 (tm-30) cc_final: 0.7397 (tm-30) REVERT: A 164 SER cc_start: 0.8052 (m) cc_final: 0.7696 (t) REVERT: A 188 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7818 (tt) REVERT: A 209 ASP cc_start: 0.7667 (t0) cc_final: 0.7163 (t70) REVERT: A 231 GLU cc_start: 0.7339 (tt0) cc_final: 0.7097 (mt-10) REVERT: A 256 GLN cc_start: 0.7484 (mp10) cc_final: 0.7246 (mp10) REVERT: A 300 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7628 (mt-10) REVERT: A 375 LYS cc_start: 0.8040 (mttt) cc_final: 0.7606 (mtpp) REVERT: A 380 VAL cc_start: 0.8563 (t) cc_final: 0.8272 (m) REVERT: A 449 ASP cc_start: 0.8184 (OUTLIER) cc_final: 0.7830 (t0) REVERT: A 485 ASP cc_start: 0.8114 (m-30) cc_final: 0.7685 (p0) REVERT: A 500 ARG cc_start: 0.7523 (tpp80) cc_final: 0.7162 (tpp80) REVERT: A 515 ASP cc_start: 0.7674 (t70) cc_final: 0.7203 (t70) REVERT: A 518 LEU cc_start: 0.7146 (mt) cc_final: 0.6892 (mt) REVERT: A 522 ASP cc_start: 0.7135 (t0) cc_final: 0.6476 (t0) REVERT: A 525 ILE cc_start: 0.7114 (mm) cc_final: 0.6719 (mt) REVERT: A 527 THR cc_start: 0.7631 (t) cc_final: 0.7364 (p) REVERT: A 531 GLU cc_start: 0.7941 (tt0) cc_final: 0.7269 (tm-30) REVERT: A 534 ASP cc_start: 0.7319 (p0) cc_final: 0.6913 (p0) REVERT: A 580 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7594 (tp30) REVERT: A 584 LEU cc_start: 0.7985 (mt) cc_final: 0.7638 (mt) REVERT: A 591 LYS cc_start: 0.8077 (mttp) cc_final: 0.7767 (mtpp) REVERT: A 602 MET cc_start: 0.6361 (mmp) cc_final: 0.5984 (mmm) REVERT: A 606 GLU cc_start: 0.7529 (pm20) cc_final: 0.7319 (pm20) REVERT: A 613 GLN cc_start: 0.7756 (tt0) cc_final: 0.7490 (tm-30) REVERT: A 634 SER cc_start: 0.8506 (m) cc_final: 0.8133 (p) REVERT: A 636 GLN cc_start: 0.8084 (mm-40) cc_final: 0.7725 (mm-40) REVERT: A 647 LYS cc_start: 0.7430 (mmmt) cc_final: 0.6983 (mmtt) REVERT: A 828 LYS cc_start: 0.7151 (mmtt) cc_final: 0.6891 (mmtt) REVERT: A 857 MET cc_start: 0.7481 (ttm) cc_final: 0.7145 (ttp) REVERT: A 887 ARG cc_start: 0.7315 (mmm-85) cc_final: 0.6970 (mmm-85) REVERT: A 947 SER cc_start: 0.7834 (t) cc_final: 0.7484 (p) REVERT: A 958 LYS cc_start: 0.7884 (tttt) cc_final: 0.7553 (mtmm) REVERT: A 1007 LYS cc_start: 0.5657 (tttt) cc_final: 0.5421 (tttp) REVERT: A 1068 ILE cc_start: 0.6010 (mp) cc_final: 0.5459 (tt) REVERT: A 1071 GLU cc_start: 0.7409 (pt0) cc_final: 0.7136 (pp20) REVERT: A 1122 GLU cc_start: 0.7378 (mm-30) cc_final: 0.6887 (mm-30) REVERT: B 133 MET cc_start: 0.6336 (mmm) cc_final: 0.5782 (mmm) REVERT: B 149 GLU cc_start: 0.7781 (tm-30) cc_final: 0.7492 (tm-30) REVERT: B 164 SER cc_start: 0.8067 (m) cc_final: 0.7781 (t) REVERT: B 197 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7078 (mt-10) REVERT: B 218 LYS cc_start: 0.7736 (mttt) cc_final: 0.7424 (ttmm) REVERT: B 375 LYS cc_start: 0.8113 (mttt) cc_final: 0.7845 (mttp) REVERT: B 380 VAL cc_start: 0.8633 (t) cc_final: 0.8284 (m) REVERT: B 383 MET cc_start: 0.6816 (mmp) cc_final: 0.6612 (mmm) REVERT: B 443 GLU cc_start: 0.7972 (tm-30) cc_final: 0.7692 (tm-30) REVERT: B 475 GLN cc_start: 0.7987 (tp40) cc_final: 0.7787 (mm-40) REVERT: B 479 ARG cc_start: 0.7672 (ttp-170) cc_final: 0.7400 (ttm-80) REVERT: B 483 MET cc_start: 0.8625 (mtp) cc_final: 0.8368 (mtm) REVERT: B 485 ASP cc_start: 0.7974 (m-30) cc_final: 0.7588 (p0) REVERT: B 494 MET cc_start: 0.7585 (tpp) cc_final: 0.7376 (tpp) REVERT: B 500 ARG cc_start: 0.7583 (tpp80) cc_final: 0.7186 (ttm-80) REVERT: B 522 ASP cc_start: 0.7198 (t0) cc_final: 0.6488 (t0) REVERT: B 525 ILE cc_start: 0.7208 (mm) cc_final: 0.6767 (mt) REVERT: B 527 THR cc_start: 0.7780 (t) cc_final: 0.7538 (p) REVERT: B 534 ASP cc_start: 0.7326 (p0) cc_final: 0.6875 (p0) REVERT: B 588 LYS cc_start: 0.7646 (ttmt) cc_final: 0.7227 (ttmt) REVERT: B 606 GLU cc_start: 0.7475 (mp0) cc_final: 0.7258 (pm20) REVERT: B 610 LEU cc_start: 0.8167 (mp) cc_final: 0.7650 (tp) REVERT: B 613 GLN cc_start: 0.7654 (tt0) cc_final: 0.7354 (tm-30) REVERT: B 634 SER cc_start: 0.8592 (m) cc_final: 0.8120 (p) REVERT: B 645 LYS cc_start: 0.8032 (tttt) cc_final: 0.7515 (tttt) REVERT: B 832 GLN cc_start: 0.7023 (tp40) cc_final: 0.6651 (tp40) REVERT: B 852 LYS cc_start: 0.8044 (mmtm) cc_final: 0.7554 (mmmm) REVERT: B 853 ILE cc_start: 0.7524 (OUTLIER) cc_final: 0.7304 (tp) REVERT: B 857 MET cc_start: 0.7550 (ttm) cc_final: 0.7170 (ttm) REVERT: B 861 LYS cc_start: 0.7761 (mtpp) cc_final: 0.7543 (mptt) REVERT: B 863 ILE cc_start: 0.5737 (mm) cc_final: 0.5452 (mm) REVERT: B 872 GLU cc_start: 0.7135 (tp30) cc_final: 0.6785 (tp30) REVERT: B 876 LEU cc_start: 0.7226 (OUTLIER) cc_final: 0.6941 (mp) REVERT: B 929 LYS cc_start: 0.7201 (tttt) cc_final: 0.6959 (ttmt) REVERT: B 938 MET cc_start: 0.7840 (tpp) cc_final: 0.7586 (ttt) REVERT: B 946 SER cc_start: 0.7677 (p) cc_final: 0.7427 (p) REVERT: B 947 SER cc_start: 0.7887 (t) cc_final: 0.7409 (p) REVERT: B 958 LYS cc_start: 0.7806 (tttt) cc_final: 0.7457 (mttm) REVERT: B 1007 LYS cc_start: 0.5814 (tttt) cc_final: 0.5538 (ttmm) REVERT: B 1068 ILE cc_start: 0.5983 (mp) cc_final: 0.5465 (tt) REVERT: B 1104 MET cc_start: 0.7200 (tpp) cc_final: 0.6535 (tpt) REVERT: B 1122 GLU cc_start: 0.7611 (tp30) cc_final: 0.7342 (tp30) outliers start: 50 outliers final: 29 residues processed: 479 average time/residue: 0.2820 time to fit residues: 197.4993 Evaluate side-chains 445 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 412 time to evaluate : 1.809 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 401 MET Chi-restraints excluded: chain A residue 419 TRP Chi-restraints excluded: chain A residue 448 ASN Chi-restraints excluded: chain A residue 449 ASP Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 610 LEU Chi-restraints excluded: chain A residue 853 ILE Chi-restraints excluded: chain A residue 900 GLN Chi-restraints excluded: chain A residue 915 GLU Chi-restraints excluded: chain A residue 932 LEU Chi-restraints excluded: chain A residue 988 ILE Chi-restraints excluded: chain A residue 1058 THR Chi-restraints excluded: chain B residue 134 ASP Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 381 ASP Chi-restraints excluded: chain B residue 419 TRP Chi-restraints excluded: chain B residue 448 ASN Chi-restraints excluded: chain B residue 512 LEU Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 960 VAL Chi-restraints excluded: chain B residue 988 ILE Chi-restraints excluded: chain B residue 1058 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 181 optimal weight: 0.0170 chunk 138 optimal weight: 0.0040 chunk 95 optimal weight: 3.9990 chunk 20 optimal weight: 0.9990 chunk 87 optimal weight: 2.9990 chunk 123 optimal weight: 0.3980 chunk 184 optimal weight: 0.9980 chunk 195 optimal weight: 0.9980 chunk 96 optimal weight: 7.9990 chunk 174 optimal weight: 0.5980 chunk 52 optimal weight: 0.9980 overall best weight: 0.4030 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 676 HIS A1054 ASN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1064 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6850 moved from start: 0.2605 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 16438 Z= 0.156 Angle : 0.533 8.854 22304 Z= 0.271 Chirality : 0.038 0.199 2684 Planarity : 0.004 0.040 2738 Dihedral : 8.311 145.439 2194 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Rotamer: Outliers : 2.80 % Allowed : 13.41 % Favored : 83.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.86 (0.19), residues: 2012 helix: 1.73 (0.13), residues: 1462 sheet: -0.10 (0.67), residues: 62 loop : 0.02 (0.29), residues: 488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.001 TRP A 962 HIS 0.014 0.001 HIS A 676 PHE 0.017 0.001 PHE B 982 TYR 0.033 0.001 TYR B 594 ARG 0.005 0.000 ARG B 812 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 470 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 421 time to evaluate : 1.811 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 95 PHE cc_start: 0.6803 (m-80) cc_final: 0.6163 (m-80) REVERT: A 133 MET cc_start: 0.6478 (mmm) cc_final: 0.5922 (mmm) REVERT: A 149 GLU cc_start: 0.7695 (tm-30) cc_final: 0.7340 (tm-30) REVERT: A 154 MET cc_start: 0.7969 (ttm) cc_final: 0.7722 (ttm) REVERT: A 164 SER cc_start: 0.8047 (m) cc_final: 0.7718 (t) REVERT: A 188 LEU cc_start: 0.8102 (OUTLIER) cc_final: 0.7799 (tt) REVERT: A 209 ASP cc_start: 0.7560 (t0) cc_final: 0.7044 (t70) REVERT: A 231 GLU cc_start: 0.7308 (tt0) cc_final: 0.7103 (mt-10) REVERT: A 375 LYS cc_start: 0.8010 (mttt) cc_final: 0.7610 (mtpp) REVERT: A 380 VAL cc_start: 0.8573 (t) cc_final: 0.8291 (m) REVERT: A 485 ASP cc_start: 0.8086 (m-30) cc_final: 0.7704 (p0) REVERT: A 500 ARG cc_start: 0.7429 (tpp80) cc_final: 0.7101 (tpp80) REVERT: A 503 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7298 (mm-30) REVERT: A 527 THR cc_start: 0.7646 (t) cc_final: 0.7382 (p) REVERT: A 531 GLU cc_start: 0.7937 (tt0) cc_final: 0.7344 (tm-30) REVERT: A 534 ASP cc_start: 0.7317 (p0) cc_final: 0.6964 (p0) REVERT: A 578 MET cc_start: 0.6589 (mmm) cc_final: 0.6387 (mmm) REVERT: A 584 LEU cc_start: 0.7944 (mt) cc_final: 0.7673 (mt) REVERT: A 591 LYS cc_start: 0.8055 (mttp) cc_final: 0.7789 (mtpp) REVERT: A 599 GLU cc_start: 0.7826 (mm-30) cc_final: 0.7594 (mm-30) REVERT: A 602 MET cc_start: 0.6430 (mmp) cc_final: 0.6124 (mmm) REVERT: A 610 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.7868 (tp) REVERT: A 613 GLN cc_start: 0.7691 (tt0) cc_final: 0.7434 (tm-30) REVERT: A 634 SER cc_start: 0.8429 (m) cc_final: 0.8137 (p) REVERT: A 636 GLN cc_start: 0.8106 (mm-40) cc_final: 0.7796 (mm-40) REVERT: A 647 LYS cc_start: 0.7509 (mmmt) cc_final: 0.7046 (mmtt) REVERT: A 828 LYS cc_start: 0.7167 (mmtt) cc_final: 0.6943 (mmtt) REVERT: A 857 MET cc_start: 0.7445 (ttm) cc_final: 0.7091 (ttp) REVERT: A 887 ARG cc_start: 0.7277 (mmm-85) cc_final: 0.6903 (mmm-85) REVERT: A 925 MET cc_start: 0.6671 (tmm) cc_final: 0.5913 (tmm) REVERT: A 935 GLU cc_start: 0.7402 (mt-10) cc_final: 0.6963 (tp30) REVERT: A 938 MET cc_start: 0.7772 (tpp) cc_final: 0.7526 (ttt) REVERT: A 947 SER cc_start: 0.7840 (t) cc_final: 0.7470 (p) REVERT: A 958 LYS cc_start: 0.7878 (tttt) cc_final: 0.7541 (mtmm) REVERT: A 1007 LYS cc_start: 0.5746 (tttt) cc_final: 0.5538 (tttp) REVERT: A 1068 ILE cc_start: 0.5898 (mp) cc_final: 0.5548 (tt) REVERT: A 1087 GLU cc_start: 0.6667 (tt0) cc_final: 0.6082 (tp30) REVERT: A 1122 GLU cc_start: 0.7347 (mm-30) cc_final: 0.7109 (tp30) REVERT: B 133 MET cc_start: 0.6275 (mmm) cc_final: 0.5723 (mmm) REVERT: B 164 SER cc_start: 0.8052 (m) cc_final: 0.7764 (t) REVERT: B 171 LEU cc_start: 0.7585 (mm) cc_final: 0.7329 (mm) REVERT: B 218 LYS cc_start: 0.7729 (mttt) cc_final: 0.7426 (ttmm) REVERT: B 375 LYS cc_start: 0.8151 (mttt) cc_final: 0.7857 (mttp) REVERT: B 380 VAL cc_start: 0.8601 (t) cc_final: 0.8260 (m) REVERT: B 443 GLU cc_start: 0.7965 (tm-30) cc_final: 0.7564 (tm-30) REVERT: B 475 GLN cc_start: 0.7973 (tp40) cc_final: 0.7766 (mm-40) REVERT: B 479 ARG cc_start: 0.7673 (ttp-170) cc_final: 0.7400 (ttm-80) REVERT: B 483 MET cc_start: 0.8618 (mtp) cc_final: 0.8344 (mtm) REVERT: B 485 ASP cc_start: 0.7963 (m-30) cc_final: 0.7651 (p0) REVERT: B 500 ARG cc_start: 0.7569 (tpp80) cc_final: 0.7189 (ttm-80) REVERT: B 522 ASP cc_start: 0.7172 (t0) cc_final: 0.6534 (t0) REVERT: B 525 ILE cc_start: 0.7189 (mm) cc_final: 0.6785 (mt) REVERT: B 527 THR cc_start: 0.7758 (t) cc_final: 0.7539 (p) REVERT: B 534 ASP cc_start: 0.7359 (p0) cc_final: 0.6994 (p0) REVERT: B 580 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7451 (tp30) REVERT: B 588 LYS cc_start: 0.7497 (ttmt) cc_final: 0.7242 (ttmt) REVERT: B 599 GLU cc_start: 0.7702 (mm-30) cc_final: 0.7437 (mm-30) REVERT: B 610 LEU cc_start: 0.8111 (mp) cc_final: 0.7624 (tp) REVERT: B 613 GLN cc_start: 0.7592 (tt0) cc_final: 0.7295 (tm-30) REVERT: B 634 SER cc_start: 0.8572 (m) cc_final: 0.8291 (p) REVERT: B 636 GLN cc_start: 0.7933 (mm-40) cc_final: 0.7717 (mm-40) REVERT: B 644 LEU cc_start: 0.7806 (mm) cc_final: 0.7599 (mm) REVERT: B 676 HIS cc_start: 0.3982 (OUTLIER) cc_final: 0.3038 (m90) REVERT: B 847 GLU cc_start: 0.7286 (mm-30) cc_final: 0.6966 (mm-30) REVERT: B 852 LYS cc_start: 0.8033 (mmtm) cc_final: 0.7566 (mmmm) REVERT: B 853 ILE cc_start: 0.7508 (OUTLIER) cc_final: 0.7282 (tp) REVERT: B 857 MET cc_start: 0.7362 (ttm) cc_final: 0.7038 (ttm) REVERT: B 872 GLU cc_start: 0.7132 (tp30) cc_final: 0.6739 (tp30) REVERT: B 876 LEU cc_start: 0.7237 (OUTLIER) cc_final: 0.6889 (mp) REVERT: B 929 LYS cc_start: 0.7176 (tttt) cc_final: 0.6931 (ttmt) REVERT: B 947 SER cc_start: 0.7890 (t) cc_final: 0.7399 (p) REVERT: B 986 GLU cc_start: 0.4762 (mt-10) cc_final: 0.4360 (mt-10) REVERT: B 991 GLU cc_start: 0.6035 (mt-10) cc_final: 0.5566 (mm-30) REVERT: B 1007 LYS cc_start: 0.5776 (tttt) cc_final: 0.5551 (tttm) REVERT: B 1104 MET cc_start: 0.7192 (tpp) cc_final: 0.6545 (tpt) REVERT: B 1122 GLU cc_start: 0.7587 (tp30) cc_final: 0.7340 (tp30) outliers start: 49 outliers final: 26 residues processed: 441 average time/residue: 0.2843 time to fit residues: 182.4674 Evaluate side-chains 432 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 401 time to evaluate : 1.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 401 MET Chi-restraints excluded: chain A residue 419 TRP Chi-restraints excluded: chain A residue 448 ASN Chi-restraints excluded: chain A residue 610 LEU Chi-restraints excluded: chain A residue 853 ILE Chi-restraints excluded: chain A residue 900 GLN Chi-restraints excluded: chain A residue 915 GLU Chi-restraints excluded: chain A residue 932 LEU Chi-restraints excluded: chain A residue 1058 THR Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 378 VAL Chi-restraints excluded: chain B residue 381 ASP Chi-restraints excluded: chain B residue 419 TRP Chi-restraints excluded: chain B residue 448 ASN Chi-restraints excluded: chain B residue 449 ASP Chi-restraints excluded: chain B residue 676 HIS Chi-restraints excluded: chain B residue 837 TYR Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 988 ILE Chi-restraints excluded: chain B residue 1058 THR Chi-restraints excluded: chain B residue 1119 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 162 optimal weight: 2.9990 chunk 110 optimal weight: 0.5980 chunk 2 optimal weight: 0.0070 chunk 145 optimal weight: 1.9990 chunk 80 optimal weight: 2.9990 chunk 166 optimal weight: 0.2980 chunk 134 optimal weight: 0.0020 chunk 0 optimal weight: 3.9990 chunk 99 optimal weight: 0.1980 chunk 175 optimal weight: 0.9990 chunk 49 optimal weight: 0.8980 overall best weight: 0.2206 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 917 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1054 ASN A1064 GLN B 192 ASN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6831 moved from start: 0.2953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 16438 Z= 0.135 Angle : 0.519 8.746 22304 Z= 0.262 Chirality : 0.038 0.151 2684 Planarity : 0.003 0.039 2738 Dihedral : 8.254 146.216 2194 Min Nonbonded Distance : 2.224 Molprobity Statistics. All-atom Clashscore : 6.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.09 % Favored : 98.91 % Rotamer: Outliers : 2.97 % Allowed : 13.81 % Favored : 83.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.20 (0.19), residues: 2012 helix: 1.98 (0.13), residues: 1466 sheet: 0.24 (0.66), residues: 64 loop : 0.11 (0.29), residues: 482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.001 TRP A 962 HIS 0.004 0.000 HIS B 928 PHE 0.023 0.001 PHE A 982 TYR 0.022 0.001 TYR B 594 ARG 0.004 0.000 ARG B 887 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 479 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 427 time to evaluate : 1.770 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 133 MET cc_start: 0.6399 (mmm) cc_final: 0.6063 (mmm) REVERT: A 149 GLU cc_start: 0.7678 (tm-30) cc_final: 0.7322 (tm-30) REVERT: A 154 MET cc_start: 0.7939 (ttm) cc_final: 0.7726 (ttm) REVERT: A 164 SER cc_start: 0.8035 (m) cc_final: 0.7754 (t) REVERT: A 188 LEU cc_start: 0.8078 (OUTLIER) cc_final: 0.7793 (tt) REVERT: A 209 ASP cc_start: 0.7464 (t0) cc_final: 0.6895 (t0) REVERT: A 319 LEU cc_start: 0.8015 (mt) cc_final: 0.7805 (mp) REVERT: A 337 GLU cc_start: 0.7786 (mm-30) cc_final: 0.7557 (mm-30) REVERT: A 375 LYS cc_start: 0.7977 (mttt) cc_final: 0.7599 (mtpp) REVERT: A 380 VAL cc_start: 0.8555 (t) cc_final: 0.8288 (m) REVERT: A 483 MET cc_start: 0.8563 (mtp) cc_final: 0.8274 (mtm) REVERT: A 485 ASP cc_start: 0.8066 (m-30) cc_final: 0.7733 (p0) REVERT: A 500 ARG cc_start: 0.7404 (tpp80) cc_final: 0.7101 (ttp80) REVERT: A 527 THR cc_start: 0.7619 (t) cc_final: 0.7368 (p) REVERT: A 531 GLU cc_start: 0.7913 (tt0) cc_final: 0.7372 (tm-30) REVERT: A 534 ASP cc_start: 0.7337 (p0) cc_final: 0.7028 (p0) REVERT: A 602 MET cc_start: 0.6295 (mmp) cc_final: 0.6012 (mmm) REVERT: A 606 GLU cc_start: 0.7527 (pm20) cc_final: 0.7232 (pm20) REVERT: A 610 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.7884 (tp) REVERT: A 613 GLN cc_start: 0.7640 (tt0) cc_final: 0.7391 (tm-30) REVERT: A 634 SER cc_start: 0.8422 (m) cc_final: 0.8116 (p) REVERT: A 636 GLN cc_start: 0.8103 (mm-40) cc_final: 0.7871 (mm-40) REVERT: A 644 LEU cc_start: 0.7572 (OUTLIER) cc_final: 0.7308 (mm) REVERT: A 645 LYS cc_start: 0.7463 (tttt) cc_final: 0.7070 (tttp) REVERT: A 647 LYS cc_start: 0.7448 (mmmt) cc_final: 0.6973 (mmtt) REVERT: A 828 LYS cc_start: 0.7207 (mmtt) cc_final: 0.6850 (mmtt) REVERT: A 857 MET cc_start: 0.7435 (ttm) cc_final: 0.7055 (ttp) REVERT: A 887 ARG cc_start: 0.7253 (mmm-85) cc_final: 0.7009 (mmm-85) REVERT: A 935 GLU cc_start: 0.7410 (mt-10) cc_final: 0.6946 (tp30) REVERT: A 947 SER cc_start: 0.7815 (t) cc_final: 0.7402 (p) REVERT: A 958 LYS cc_start: 0.7880 (tttt) cc_final: 0.7558 (mtmm) REVERT: A 1007 LYS cc_start: 0.5776 (tttt) cc_final: 0.5546 (tttp) REVERT: A 1068 ILE cc_start: 0.5936 (mp) cc_final: 0.5582 (tt) REVERT: A 1073 MET cc_start: 0.6927 (mmm) cc_final: 0.6527 (tmm) REVERT: A 1087 GLU cc_start: 0.6650 (tt0) cc_final: 0.6062 (tp30) REVERT: A 1122 GLU cc_start: 0.7365 (mm-30) cc_final: 0.7120 (tp30) REVERT: B 133 MET cc_start: 0.6251 (mmm) cc_final: 0.5760 (mmm) REVERT: B 164 SER cc_start: 0.8010 (m) cc_final: 0.7733 (t) REVERT: B 171 LEU cc_start: 0.7540 (mm) cc_final: 0.7300 (mm) REVERT: B 199 MET cc_start: 0.8048 (mmm) cc_final: 0.7643 (mmm) REVERT: B 218 LYS cc_start: 0.7670 (mttt) cc_final: 0.7313 (mtpp) REVERT: B 375 LYS cc_start: 0.8096 (mttt) cc_final: 0.7657 (mtpp) REVERT: B 380 VAL cc_start: 0.8631 (t) cc_final: 0.8289 (m) REVERT: B 443 GLU cc_start: 0.7951 (tm-30) cc_final: 0.7748 (tm-30) REVERT: B 479 ARG cc_start: 0.7650 (ttp-170) cc_final: 0.7386 (ttm-80) REVERT: B 483 MET cc_start: 0.8601 (mtp) cc_final: 0.8326 (mtm) REVERT: B 485 ASP cc_start: 0.7948 (m-30) cc_final: 0.7707 (p0) REVERT: B 500 ARG cc_start: 0.7564 (tpp80) cc_final: 0.7167 (ttm-80) REVERT: B 522 ASP cc_start: 0.7195 (t0) cc_final: 0.6461 (t0) REVERT: B 525 ILE cc_start: 0.7024 (mm) cc_final: 0.6611 (mt) REVERT: B 527 THR cc_start: 0.7736 (t) cc_final: 0.7508 (p) REVERT: B 534 ASP cc_start: 0.7338 (p0) cc_final: 0.6966 (p0) REVERT: B 580 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7518 (tp30) REVERT: B 588 LYS cc_start: 0.7535 (ttmt) cc_final: 0.7230 (ttmt) REVERT: B 599 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7498 (mm-30) REVERT: B 606 GLU cc_start: 0.7190 (pm20) cc_final: 0.6797 (pm20) REVERT: B 610 LEU cc_start: 0.8049 (mp) cc_final: 0.7612 (tp) REVERT: B 613 GLN cc_start: 0.7611 (tt0) cc_final: 0.7310 (tm-30) REVERT: B 634 SER cc_start: 0.8554 (m) cc_final: 0.8253 (p) REVERT: B 644 LEU cc_start: 0.7816 (mm) cc_final: 0.7559 (mm) REVERT: B 645 LYS cc_start: 0.7942 (tttt) cc_final: 0.7536 (tptt) REVERT: B 676 HIS cc_start: 0.3882 (OUTLIER) cc_final: 0.2957 (m90) REVERT: B 847 GLU cc_start: 0.7195 (mm-30) cc_final: 0.6913 (mm-30) REVERT: B 852 LYS cc_start: 0.8197 (mmtm) cc_final: 0.7990 (mmtp) REVERT: B 853 ILE cc_start: 0.7481 (OUTLIER) cc_final: 0.7266 (tp) REVERT: B 857 MET cc_start: 0.7407 (ttm) cc_final: 0.7073 (ttm) REVERT: B 872 GLU cc_start: 0.7097 (tp30) cc_final: 0.6845 (tp30) REVERT: B 929 LYS cc_start: 0.7225 (tttt) cc_final: 0.7003 (ttmt) REVERT: B 938 MET cc_start: 0.7803 (tpp) cc_final: 0.7562 (ttt) REVERT: B 947 SER cc_start: 0.7872 (t) cc_final: 0.7376 (p) REVERT: B 954 GLU cc_start: 0.7994 (pm20) cc_final: 0.7552 (pm20) REVERT: B 958 LYS cc_start: 0.7815 (tttt) cc_final: 0.7475 (mttm) REVERT: B 986 GLU cc_start: 0.4803 (mt-10) cc_final: 0.4393 (mt-10) REVERT: B 991 GLU cc_start: 0.6151 (mt-10) cc_final: 0.5789 (mm-30) REVERT: B 1007 LYS cc_start: 0.5923 (tttt) cc_final: 0.5649 (tttm) REVERT: B 1073 MET cc_start: 0.7019 (mmm) cc_final: 0.6811 (tmm) REVERT: B 1122 GLU cc_start: 0.7529 (tp30) cc_final: 0.7262 (tp30) outliers start: 52 outliers final: 27 residues processed: 448 average time/residue: 0.2822 time to fit residues: 184.3065 Evaluate side-chains 437 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 405 time to evaluate : 1.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 401 MET Chi-restraints excluded: chain A residue 419 TRP Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 610 LEU Chi-restraints excluded: chain A residue 644 LEU Chi-restraints excluded: chain A residue 853 ILE Chi-restraints excluded: chain A residue 900 GLN Chi-restraints excluded: chain A residue 932 LEU Chi-restraints excluded: chain A residue 967 MET Chi-restraints excluded: chain A residue 1001 ILE Chi-restraints excluded: chain A residue 1058 THR Chi-restraints excluded: chain A residue 1098 ILE Chi-restraints excluded: chain B residue 134 ASP Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 378 VAL Chi-restraints excluded: chain B residue 419 TRP Chi-restraints excluded: chain B residue 449 ASP Chi-restraints excluded: chain B residue 676 HIS Chi-restraints excluded: chain B residue 748 ILE Chi-restraints excluded: chain B residue 837 TYR Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 988 ILE Chi-restraints excluded: chain B residue 1058 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 65 optimal weight: 0.0770 chunk 175 optimal weight: 0.5980 chunk 38 optimal weight: 1.9990 chunk 114 optimal weight: 1.9990 chunk 48 optimal weight: 0.9980 chunk 195 optimal weight: 0.9980 chunk 162 optimal weight: 3.9990 chunk 90 optimal weight: 3.9990 chunk 16 optimal weight: 0.9990 chunk 64 optimal weight: 0.8980 chunk 102 optimal weight: 0.7980 overall best weight: 0.6738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 917 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1054 ASN A1064 GLN B 192 ASN B 510 ASN B 900 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6857 moved from start: 0.3038 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 16438 Z= 0.197 Angle : 0.541 8.763 22304 Z= 0.272 Chirality : 0.039 0.136 2684 Planarity : 0.003 0.041 2738 Dihedral : 8.202 145.429 2194 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 7.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 2.85 % Allowed : 14.90 % Favored : 82.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.17 (0.19), residues: 2012 helix: 2.01 (0.13), residues: 1456 sheet: -0.08 (0.65), residues: 74 loop : -0.01 (0.28), residues: 482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.001 TRP A 962 HIS 0.004 0.000 HIS B 928 PHE 0.022 0.001 PHE B 982 TYR 0.023 0.001 TYR B 309 ARG 0.007 0.000 ARG B 887 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 470 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 420 time to evaluate : 1.748 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 133 MET cc_start: 0.6441 (mmm) cc_final: 0.6100 (mmm) REVERT: A 149 GLU cc_start: 0.7739 (tm-30) cc_final: 0.7352 (tm-30) REVERT: A 154 MET cc_start: 0.7935 (ttm) cc_final: 0.7651 (ttp) REVERT: A 164 SER cc_start: 0.8041 (m) cc_final: 0.7763 (t) REVERT: A 188 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7787 (tt) REVERT: A 319 LEU cc_start: 0.8033 (mt) cc_final: 0.7824 (mp) REVERT: A 375 LYS cc_start: 0.8029 (mttt) cc_final: 0.7636 (mtpp) REVERT: A 380 VAL cc_start: 0.8578 (t) cc_final: 0.8282 (m) REVERT: A 475 GLN cc_start: 0.7850 (tp40) cc_final: 0.7567 (tp40) REVERT: A 483 MET cc_start: 0.8531 (mtp) cc_final: 0.8274 (mtm) REVERT: A 485 ASP cc_start: 0.8055 (m-30) cc_final: 0.7713 (p0) REVERT: A 500 ARG cc_start: 0.7468 (tpp80) cc_final: 0.7142 (ttp80) REVERT: A 515 ASP cc_start: 0.7703 (t70) cc_final: 0.7290 (t70) REVERT: A 527 THR cc_start: 0.7651 (t) cc_final: 0.7391 (p) REVERT: A 531 GLU cc_start: 0.7900 (tt0) cc_final: 0.7363 (tm-30) REVERT: A 534 ASP cc_start: 0.7404 (p0) cc_final: 0.7075 (p0) REVERT: A 602 MET cc_start: 0.6399 (mmp) cc_final: 0.6119 (mmm) REVERT: A 606 GLU cc_start: 0.7509 (pm20) cc_final: 0.7207 (pm20) REVERT: A 610 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.7887 (tp) REVERT: A 613 GLN cc_start: 0.7666 (tt0) cc_final: 0.7405 (tm-30) REVERT: A 634 SER cc_start: 0.8359 (m) cc_final: 0.8090 (p) REVERT: A 636 GLN cc_start: 0.8127 (mm-40) cc_final: 0.7894 (mm-40) REVERT: A 644 LEU cc_start: 0.7660 (OUTLIER) cc_final: 0.7430 (mm) REVERT: A 647 LYS cc_start: 0.7499 (mmmt) cc_final: 0.7022 (mmtt) REVERT: A 678 MET cc_start: 0.0572 (ppp) cc_final: -0.0285 (ppp) REVERT: A 828 LYS cc_start: 0.7210 (mmtt) cc_final: 0.6842 (mmtt) REVERT: A 847 GLU cc_start: 0.6991 (mm-30) cc_final: 0.6646 (mm-30) REVERT: A 857 MET cc_start: 0.7427 (ttm) cc_final: 0.6971 (ttp) REVERT: A 887 ARG cc_start: 0.7278 (mmm-85) cc_final: 0.6993 (mmm-85) REVERT: A 935 GLU cc_start: 0.7414 (mt-10) cc_final: 0.6943 (tp30) REVERT: A 938 MET cc_start: 0.7776 (tpp) cc_final: 0.7498 (ttt) REVERT: A 947 SER cc_start: 0.7790 (t) cc_final: 0.7491 (p) REVERT: A 958 LYS cc_start: 0.7863 (tttt) cc_final: 0.7532 (mtmm) REVERT: A 1007 LYS cc_start: 0.5806 (tttt) cc_final: 0.5578 (tttp) REVERT: A 1068 ILE cc_start: 0.5942 (mp) cc_final: 0.5534 (tt) REVERT: A 1087 GLU cc_start: 0.6663 (tt0) cc_final: 0.6083 (tp30) REVERT: A 1122 GLU cc_start: 0.7335 (mm-30) cc_final: 0.7109 (tp30) REVERT: B 133 MET cc_start: 0.6294 (mmm) cc_final: 0.5847 (mmm) REVERT: B 149 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7544 (tm-30) REVERT: B 164 SER cc_start: 0.8035 (m) cc_final: 0.7765 (t) REVERT: B 171 LEU cc_start: 0.7561 (mm) cc_final: 0.7330 (mm) REVERT: B 218 LYS cc_start: 0.7674 (mttt) cc_final: 0.7312 (mtpp) REVERT: B 375 LYS cc_start: 0.8110 (mttt) cc_final: 0.7841 (mttp) REVERT: B 380 VAL cc_start: 0.8631 (t) cc_final: 0.8280 (m) REVERT: B 443 GLU cc_start: 0.7949 (tm-30) cc_final: 0.7622 (tm-30) REVERT: B 479 ARG cc_start: 0.7671 (ttp-170) cc_final: 0.7419 (ttm-80) REVERT: B 483 MET cc_start: 0.8611 (mtp) cc_final: 0.8338 (mtm) REVERT: B 485 ASP cc_start: 0.8020 (m-30) cc_final: 0.7765 (p0) REVERT: B 500 ARG cc_start: 0.7578 (tpp80) cc_final: 0.7197 (ttm-80) REVERT: B 522 ASP cc_start: 0.7214 (t0) cc_final: 0.6485 (t0) REVERT: B 525 ILE cc_start: 0.7041 (mm) cc_final: 0.6621 (mt) REVERT: B 527 THR cc_start: 0.7743 (t) cc_final: 0.7496 (p) REVERT: B 534 ASP cc_start: 0.7403 (p0) cc_final: 0.7027 (p0) REVERT: B 580 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7522 (tp30) REVERT: B 588 LYS cc_start: 0.7525 (ttmt) cc_final: 0.7208 (ttmt) REVERT: B 590 GLU cc_start: 0.7709 (mt-10) cc_final: 0.7346 (mt-10) REVERT: B 599 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7496 (mm-30) REVERT: B 606 GLU cc_start: 0.7178 (pm20) cc_final: 0.6781 (pm20) REVERT: B 634 SER cc_start: 0.8576 (m) cc_final: 0.8276 (p) REVERT: B 644 LEU cc_start: 0.7809 (mm) cc_final: 0.7573 (mm) REVERT: B 645 LYS cc_start: 0.7951 (tttt) cc_final: 0.7558 (tptt) REVERT: B 847 GLU cc_start: 0.7120 (mm-30) cc_final: 0.6849 (mm-30) REVERT: B 852 LYS cc_start: 0.8243 (mmtm) cc_final: 0.7997 (mmtp) REVERT: B 853 ILE cc_start: 0.7482 (OUTLIER) cc_final: 0.7274 (tp) REVERT: B 857 MET cc_start: 0.7393 (ttm) cc_final: 0.7049 (ttm) REVERT: B 872 GLU cc_start: 0.7175 (tp30) cc_final: 0.6732 (tp30) REVERT: B 876 LEU cc_start: 0.7259 (OUTLIER) cc_final: 0.6938 (mp) REVERT: B 929 LYS cc_start: 0.7144 (tttt) cc_final: 0.6918 (ttmt) REVERT: B 938 MET cc_start: 0.7900 (tpp) cc_final: 0.7567 (ttt) REVERT: B 947 SER cc_start: 0.7874 (t) cc_final: 0.7419 (p) REVERT: B 954 GLU cc_start: 0.7989 (pm20) cc_final: 0.7572 (pm20) REVERT: B 958 LYS cc_start: 0.7850 (tttt) cc_final: 0.7513 (mttm) REVERT: B 986 GLU cc_start: 0.4841 (mt-10) cc_final: 0.4424 (mt-10) REVERT: B 991 GLU cc_start: 0.6029 (mt-10) cc_final: 0.5581 (mm-30) REVERT: B 1007 LYS cc_start: 0.5879 (tttt) cc_final: 0.5605 (tttm) REVERT: B 1073 MET cc_start: 0.7193 (mmm) cc_final: 0.6915 (tmm) REVERT: B 1122 GLU cc_start: 0.7538 (tp30) cc_final: 0.7275 (tp30) outliers start: 50 outliers final: 32 residues processed: 437 average time/residue: 0.2837 time to fit residues: 181.9746 Evaluate side-chains 447 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 410 time to evaluate : 1.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 373 THR Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 401 MET Chi-restraints excluded: chain A residue 419 TRP Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 610 LEU Chi-restraints excluded: chain A residue 644 LEU Chi-restraints excluded: chain A residue 853 ILE Chi-restraints excluded: chain A residue 900 GLN Chi-restraints excluded: chain A residue 932 LEU Chi-restraints excluded: chain A residue 960 VAL Chi-restraints excluded: chain A residue 967 MET Chi-restraints excluded: chain A residue 1058 THR Chi-restraints excluded: chain A residue 1098 ILE Chi-restraints excluded: chain B residue 134 ASP Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 378 VAL Chi-restraints excluded: chain B residue 381 ASP Chi-restraints excluded: chain B residue 419 TRP Chi-restraints excluded: chain B residue 448 ASN Chi-restraints excluded: chain B residue 449 ASP Chi-restraints excluded: chain B residue 837 TYR Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 935 GLU Chi-restraints excluded: chain B residue 988 ILE Chi-restraints excluded: chain B residue 1058 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 188 optimal weight: 1.9990 chunk 22 optimal weight: 0.9990 chunk 111 optimal weight: 0.9990 chunk 142 optimal weight: 0.7980 chunk 110 optimal weight: 0.5980 chunk 164 optimal weight: 8.9990 chunk 109 optimal weight: 0.7980 chunk 194 optimal weight: 4.9990 chunk 121 optimal weight: 1.9990 chunk 118 optimal weight: 0.6980 chunk 89 optimal weight: 0.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 917 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1054 ASN A1177 GLN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 510 ASN B 900 GLN B1064 GLN B1177 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6865 moved from start: 0.3137 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 16438 Z= 0.214 Angle : 0.554 9.131 22304 Z= 0.278 Chirality : 0.040 0.229 2684 Planarity : 0.004 0.070 2738 Dihedral : 8.217 145.554 2194 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 7.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 3.14 % Allowed : 15.75 % Favored : 81.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.14 (0.19), residues: 2012 helix: 2.00 (0.13), residues: 1456 sheet: -0.04 (0.64), residues: 74 loop : -0.08 (0.28), residues: 482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.001 TRP A 962 HIS 0.003 0.000 HIS B 928 PHE 0.022 0.001 PHE B 982 TYR 0.023 0.001 TYR B 309 ARG 0.005 0.000 ARG B 887 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 488 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 433 time to evaluate : 1.850 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 133 MET cc_start: 0.6520 (mmm) cc_final: 0.6195 (mmm) REVERT: A 149 GLU cc_start: 0.7753 (tm-30) cc_final: 0.7348 (tm-30) REVERT: A 154 MET cc_start: 0.7943 (ttm) cc_final: 0.7665 (ttp) REVERT: A 164 SER cc_start: 0.8033 (m) cc_final: 0.7748 (t) REVERT: A 188 LEU cc_start: 0.8076 (OUTLIER) cc_final: 0.7782 (tt) REVERT: A 278 TRP cc_start: 0.8369 (t-100) cc_final: 0.8063 (t-100) REVERT: A 319 LEU cc_start: 0.8027 (mt) cc_final: 0.7811 (mp) REVERT: A 375 LYS cc_start: 0.8008 (mttt) cc_final: 0.7630 (mtpp) REVERT: A 380 VAL cc_start: 0.8574 (t) cc_final: 0.8279 (m) REVERT: A 449 ASP cc_start: 0.8275 (OUTLIER) cc_final: 0.7915 (t0) REVERT: A 475 GLN cc_start: 0.7855 (tp40) cc_final: 0.7584 (tp-100) REVERT: A 483 MET cc_start: 0.8516 (mtp) cc_final: 0.8263 (mtm) REVERT: A 485 ASP cc_start: 0.8059 (m-30) cc_final: 0.7819 (p0) REVERT: A 500 ARG cc_start: 0.7480 (tpp80) cc_final: 0.7132 (ttp80) REVERT: A 515 ASP cc_start: 0.7727 (t70) cc_final: 0.7321 (t70) REVERT: A 527 THR cc_start: 0.7662 (t) cc_final: 0.7389 (p) REVERT: A 531 GLU cc_start: 0.7900 (tt0) cc_final: 0.7391 (tm-30) REVERT: A 534 ASP cc_start: 0.7438 (p0) cc_final: 0.7123 (p0) REVERT: A 602 MET cc_start: 0.6418 (mmp) cc_final: 0.5870 (mmm) REVERT: A 606 GLU cc_start: 0.7485 (pm20) cc_final: 0.7140 (pm20) REVERT: A 610 LEU cc_start: 0.8445 (OUTLIER) cc_final: 0.8148 (mp) REVERT: A 634 SER cc_start: 0.8383 (m) cc_final: 0.7797 (p) REVERT: A 644 LEU cc_start: 0.7641 (OUTLIER) cc_final: 0.7407 (mm) REVERT: A 647 LYS cc_start: 0.7509 (mmmt) cc_final: 0.7045 (mmtt) REVERT: A 678 MET cc_start: 0.0793 (ppp) cc_final: -0.0020 (ppp) REVERT: A 823 LEU cc_start: 0.7193 (mm) cc_final: 0.6979 (mp) REVERT: A 828 LYS cc_start: 0.7207 (mmtt) cc_final: 0.6852 (mmtt) REVERT: A 832 GLN cc_start: 0.7209 (tp40) cc_final: 0.7005 (tp-100) REVERT: A 857 MET cc_start: 0.7406 (ttm) cc_final: 0.6945 (ttp) REVERT: A 860 ASN cc_start: 0.6735 (t0) cc_final: 0.6412 (p0) REVERT: A 887 ARG cc_start: 0.7307 (mmm-85) cc_final: 0.6986 (mmm-85) REVERT: A 925 MET cc_start: 0.6617 (tmm) cc_final: 0.6331 (tmm) REVERT: A 938 MET cc_start: 0.7785 (tpp) cc_final: 0.7503 (ttt) REVERT: A 947 SER cc_start: 0.7805 (t) cc_final: 0.7493 (p) REVERT: A 958 LYS cc_start: 0.7882 (tttt) cc_final: 0.7559 (mtmm) REVERT: A 1007 LYS cc_start: 0.5898 (tttt) cc_final: 0.5618 (tttp) REVERT: A 1087 GLU cc_start: 0.6664 (tt0) cc_final: 0.6086 (tp30) REVERT: A 1122 GLU cc_start: 0.7360 (mm-30) cc_final: 0.7130 (tp30) REVERT: B 133 MET cc_start: 0.6316 (mmm) cc_final: 0.5857 (mmm) REVERT: B 149 GLU cc_start: 0.7832 (tm-30) cc_final: 0.7560 (tm-30) REVERT: B 164 SER cc_start: 0.8029 (m) cc_final: 0.7761 (t) REVERT: B 171 LEU cc_start: 0.7573 (mm) cc_final: 0.7326 (mm) REVERT: B 199 MET cc_start: 0.8001 (mmm) cc_final: 0.7627 (mmm) REVERT: B 218 LYS cc_start: 0.7681 (mttt) cc_final: 0.7359 (ttmm) REVERT: B 375 LYS cc_start: 0.8107 (mttt) cc_final: 0.7669 (mtpp) REVERT: B 380 VAL cc_start: 0.8582 (t) cc_final: 0.8278 (m) REVERT: B 443 GLU cc_start: 0.7948 (tm-30) cc_final: 0.7738 (tm-30) REVERT: B 479 ARG cc_start: 0.7674 (ttp-170) cc_final: 0.7412 (ttm-80) REVERT: B 483 MET cc_start: 0.8598 (mtp) cc_final: 0.8323 (mtm) REVERT: B 485 ASP cc_start: 0.8043 (m-30) cc_final: 0.7742 (p0) REVERT: B 500 ARG cc_start: 0.7581 (tpp80) cc_final: 0.7200 (ttm-80) REVERT: B 522 ASP cc_start: 0.7207 (t0) cc_final: 0.6476 (t0) REVERT: B 525 ILE cc_start: 0.7137 (mm) cc_final: 0.6716 (mt) REVERT: B 527 THR cc_start: 0.7779 (t) cc_final: 0.7495 (p) REVERT: B 534 ASP cc_start: 0.7481 (p0) cc_final: 0.7157 (p0) REVERT: B 580 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7532 (tp30) REVERT: B 588 LYS cc_start: 0.7537 (ttmt) cc_final: 0.7267 (ttmt) REVERT: B 599 GLU cc_start: 0.7699 (mm-30) cc_final: 0.7470 (mm-30) REVERT: B 634 SER cc_start: 0.8729 (m) cc_final: 0.8285 (p) REVERT: B 644 LEU cc_start: 0.7808 (mm) cc_final: 0.7564 (mm) REVERT: B 645 LYS cc_start: 0.7944 (tttt) cc_final: 0.7543 (tptt) REVERT: B 852 LYS cc_start: 0.8242 (mmtm) cc_final: 0.7992 (mmtp) REVERT: B 853 ILE cc_start: 0.7479 (OUTLIER) cc_final: 0.7274 (tp) REVERT: B 857 MET cc_start: 0.7379 (ttm) cc_final: 0.7012 (ttm) REVERT: B 872 GLU cc_start: 0.7213 (tp30) cc_final: 0.6760 (tp30) REVERT: B 876 LEU cc_start: 0.7306 (OUTLIER) cc_final: 0.6969 (mp) REVERT: B 887 ARG cc_start: 0.7303 (mmm-85) cc_final: 0.6963 (mmm-85) REVERT: B 929 LYS cc_start: 0.7188 (tttt) cc_final: 0.6947 (ttmt) REVERT: B 938 MET cc_start: 0.7917 (tpp) cc_final: 0.7709 (ttt) REVERT: B 947 SER cc_start: 0.7808 (t) cc_final: 0.7389 (p) REVERT: B 954 GLU cc_start: 0.7986 (pm20) cc_final: 0.7590 (pm20) REVERT: B 958 LYS cc_start: 0.7827 (tttt) cc_final: 0.7495 (mttp) REVERT: B 986 GLU cc_start: 0.4855 (mt-10) cc_final: 0.4432 (mt-10) REVERT: B 991 GLU cc_start: 0.6070 (mt-10) cc_final: 0.5597 (mm-30) REVERT: B 1007 LYS cc_start: 0.5891 (tttt) cc_final: 0.5617 (tttm) REVERT: B 1122 GLU cc_start: 0.7567 (tp30) cc_final: 0.7239 (tp30) outliers start: 55 outliers final: 35 residues processed: 454 average time/residue: 0.2896 time to fit residues: 192.2636 Evaluate side-chains 463 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 422 time to evaluate : 1.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 200 MET Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 401 MET Chi-restraints excluded: chain A residue 419 TRP Chi-restraints excluded: chain A residue 448 ASN Chi-restraints excluded: chain A residue 449 ASP Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 610 LEU Chi-restraints excluded: chain A residue 644 LEU Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 837 TYR Chi-restraints excluded: chain A residue 853 ILE Chi-restraints excluded: chain A residue 900 GLN Chi-restraints excluded: chain A residue 932 LEU Chi-restraints excluded: chain A residue 935 GLU Chi-restraints excluded: chain A residue 960 VAL Chi-restraints excluded: chain A residue 1058 THR Chi-restraints excluded: chain A residue 1102 LEU Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 134 ASP Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 378 VAL Chi-restraints excluded: chain B residue 381 ASP Chi-restraints excluded: chain B residue 419 TRP Chi-restraints excluded: chain B residue 448 ASN Chi-restraints excluded: chain B residue 449 ASP Chi-restraints excluded: chain B residue 837 TYR Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 935 GLU Chi-restraints excluded: chain B residue 988 ILE Chi-restraints excluded: chain B residue 1058 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 120 optimal weight: 0.9980 chunk 77 optimal weight: 0.7980 chunk 116 optimal weight: 0.9990 chunk 58 optimal weight: 0.9980 chunk 38 optimal weight: 0.1980 chunk 37 optimal weight: 0.0970 chunk 123 optimal weight: 1.9990 chunk 132 optimal weight: 0.8980 chunk 96 optimal weight: 8.9990 chunk 18 optimal weight: 0.9990 chunk 153 optimal weight: 0.9980 overall best weight: 0.5978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 374 GLN A 505 GLN ** A 597 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 886 GLN A1054 ASN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 510 ASN B 900 GLN B1064 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6859 moved from start: 0.3258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 16438 Z= 0.186 Angle : 0.560 9.603 22304 Z= 0.277 Chirality : 0.039 0.252 2684 Planarity : 0.004 0.054 2738 Dihedral : 8.252 146.845 2194 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 7.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 2.63 % Allowed : 16.61 % Favored : 80.76 % 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: 2.18 (0.19), residues: 2012 helix: 2.04 (0.13), residues: 1458 sheet: 0.07 (0.65), residues: 74 loop : -0.14 (0.28), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.001 TRP A 962 HIS 0.003 0.000 HIS B 928 PHE 0.027 0.001 PHE A 982 TYR 0.022 0.001 TYR B 309 ARG 0.005 0.000 ARG B 887 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 464 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 418 time to evaluate : 1.630 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 133 MET cc_start: 0.6512 (mmm) cc_final: 0.6172 (mmm) REVERT: A 149 GLU cc_start: 0.7739 (tm-30) cc_final: 0.7333 (tm-30) REVERT: A 154 MET cc_start: 0.7877 (ttm) cc_final: 0.7595 (ttp) REVERT: A 164 SER cc_start: 0.8011 (m) cc_final: 0.7750 (t) REVERT: A 188 LEU cc_start: 0.8077 (OUTLIER) cc_final: 0.7780 (tt) REVERT: A 319 LEU cc_start: 0.8021 (mt) cc_final: 0.7805 (mp) REVERT: A 375 LYS cc_start: 0.8000 (mttt) cc_final: 0.7620 (mtpp) REVERT: A 380 VAL cc_start: 0.8574 (t) cc_final: 0.8281 (m) REVERT: A 475 GLN cc_start: 0.7846 (tp40) cc_final: 0.7568 (tp40) REVERT: A 483 MET cc_start: 0.8514 (mtp) cc_final: 0.8238 (mtm) REVERT: A 485 ASP cc_start: 0.8087 (m-30) cc_final: 0.7828 (p0) REVERT: A 500 ARG cc_start: 0.7476 (tpp80) cc_final: 0.7133 (ttp80) REVERT: A 515 ASP cc_start: 0.7735 (t70) cc_final: 0.7343 (t70) REVERT: A 527 THR cc_start: 0.7663 (t) cc_final: 0.7398 (p) REVERT: A 531 GLU cc_start: 0.7884 (tt0) cc_final: 0.7349 (tm-30) REVERT: A 534 ASP cc_start: 0.7433 (p0) cc_final: 0.7105 (p0) REVERT: A 602 MET cc_start: 0.6609 (mmp) cc_final: 0.6286 (mmm) REVERT: A 606 GLU cc_start: 0.7487 (pm20) cc_final: 0.7110 (pm20) REVERT: A 610 LEU cc_start: 0.8399 (OUTLIER) cc_final: 0.7924 (mp) REVERT: A 613 GLN cc_start: 0.7645 (tt0) cc_final: 0.7281 (tm-30) REVERT: A 634 SER cc_start: 0.8360 (m) cc_final: 0.7869 (p) REVERT: A 644 LEU cc_start: 0.7632 (OUTLIER) cc_final: 0.7398 (mm) REVERT: A 647 LYS cc_start: 0.7527 (mmmt) cc_final: 0.7068 (mmtt) REVERT: A 678 MET cc_start: 0.0773 (ppp) cc_final: -0.0024 (ppp) REVERT: A 828 LYS cc_start: 0.7212 (mmtt) cc_final: 0.6854 (mmtt) REVERT: A 847 GLU cc_start: 0.6955 (mm-30) cc_final: 0.6686 (mm-30) REVERT: A 857 MET cc_start: 0.7265 (ttm) cc_final: 0.6842 (ttp) REVERT: A 860 ASN cc_start: 0.6730 (t0) cc_final: 0.6398 (p0) REVERT: A 887 ARG cc_start: 0.7297 (mmm-85) cc_final: 0.6991 (mmm-85) REVERT: A 925 MET cc_start: 0.6670 (tmm) cc_final: 0.6337 (tmm) REVERT: A 935 GLU cc_start: 0.7425 (mt-10) cc_final: 0.7181 (mt-10) REVERT: A 938 MET cc_start: 0.7786 (tpp) cc_final: 0.7518 (ttt) REVERT: A 947 SER cc_start: 0.7795 (t) cc_final: 0.7501 (p) REVERT: A 954 GLU cc_start: 0.7915 (pm20) cc_final: 0.7573 (mp0) REVERT: A 958 LYS cc_start: 0.7892 (tttt) cc_final: 0.7594 (mtmm) REVERT: A 1007 LYS cc_start: 0.5888 (tttt) cc_final: 0.5625 (tttp) REVERT: A 1087 GLU cc_start: 0.6658 (tt0) cc_final: 0.6083 (tp30) REVERT: A 1122 GLU cc_start: 0.7357 (mm-30) cc_final: 0.7143 (tp30) REVERT: B 133 MET cc_start: 0.6300 (mmm) cc_final: 0.5850 (mmm) REVERT: B 149 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7560 (tm-30) REVERT: B 164 SER cc_start: 0.8019 (m) cc_final: 0.7758 (t) REVERT: B 171 LEU cc_start: 0.7565 (mm) cc_final: 0.7318 (mm) REVERT: B 199 MET cc_start: 0.7967 (mmm) cc_final: 0.7586 (mmm) REVERT: B 218 LYS cc_start: 0.7684 (mttt) cc_final: 0.7359 (ttmm) REVERT: B 375 LYS cc_start: 0.8083 (mttt) cc_final: 0.7654 (mtpp) REVERT: B 380 VAL cc_start: 0.8605 (t) cc_final: 0.8313 (m) REVERT: B 443 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7739 (tm-30) REVERT: B 479 ARG cc_start: 0.7670 (ttp-170) cc_final: 0.7409 (ttm-80) REVERT: B 483 MET cc_start: 0.8599 (mtp) cc_final: 0.8336 (mtm) REVERT: B 485 ASP cc_start: 0.8042 (m-30) cc_final: 0.7741 (p0) REVERT: B 500 ARG cc_start: 0.7579 (tpp80) cc_final: 0.7209 (ttm-80) REVERT: B 516 ARG cc_start: 0.8151 (ptm160) cc_final: 0.7943 (ptm160) REVERT: B 522 ASP cc_start: 0.7134 (t0) cc_final: 0.6406 (t0) REVERT: B 525 ILE cc_start: 0.7122 (mm) cc_final: 0.6685 (mt) REVERT: B 527 THR cc_start: 0.7780 (t) cc_final: 0.7493 (p) REVERT: B 534 ASP cc_start: 0.7530 (p0) cc_final: 0.7157 (p0) REVERT: B 580 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7532 (tp30) REVERT: B 588 LYS cc_start: 0.7526 (ttmt) cc_final: 0.7229 (ttmt) REVERT: B 599 GLU cc_start: 0.7669 (mm-30) cc_final: 0.7422 (mm-30) REVERT: B 606 GLU cc_start: 0.7320 (pm20) cc_final: 0.6879 (pm20) REVERT: B 634 SER cc_start: 0.8669 (m) cc_final: 0.8226 (p) REVERT: B 644 LEU cc_start: 0.7795 (mm) cc_final: 0.7547 (mm) REVERT: B 645 LYS cc_start: 0.7941 (tttt) cc_final: 0.7543 (tptt) REVERT: B 847 GLU cc_start: 0.7353 (mm-30) cc_final: 0.7051 (mm-30) REVERT: B 852 LYS cc_start: 0.8239 (mmtm) cc_final: 0.7980 (mmtp) REVERT: B 853 ILE cc_start: 0.7497 (OUTLIER) cc_final: 0.7296 (tp) REVERT: B 857 MET cc_start: 0.7383 (ttm) cc_final: 0.7020 (ttm) REVERT: B 872 GLU cc_start: 0.7191 (tp30) cc_final: 0.6748 (tp30) REVERT: B 876 LEU cc_start: 0.7297 (OUTLIER) cc_final: 0.6962 (mp) REVERT: B 929 LYS cc_start: 0.7180 (tttt) cc_final: 0.6954 (ttmt) REVERT: B 938 MET cc_start: 0.7913 (tpp) cc_final: 0.7710 (ttt) REVERT: B 947 SER cc_start: 0.7805 (t) cc_final: 0.7398 (p) REVERT: B 954 GLU cc_start: 0.7987 (pm20) cc_final: 0.7587 (pm20) REVERT: B 958 LYS cc_start: 0.7839 (tttt) cc_final: 0.7520 (mttp) REVERT: B 986 GLU cc_start: 0.4883 (mt-10) cc_final: 0.4444 (mt-10) REVERT: B 991 GLU cc_start: 0.6069 (mt-10) cc_final: 0.5584 (mm-30) REVERT: B 1007 LYS cc_start: 0.5903 (tttt) cc_final: 0.5626 (tttm) REVERT: B 1073 MET cc_start: 0.7283 (tmm) cc_final: 0.6991 (tmm) REVERT: B 1122 GLU cc_start: 0.7551 (tp30) cc_final: 0.7296 (tp30) outliers start: 46 outliers final: 33 residues processed: 435 average time/residue: 0.2862 time to fit residues: 181.9036 Evaluate side-chains 459 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 421 time to evaluate : 1.802 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 200 MET Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 401 MET Chi-restraints excluded: chain A residue 419 TRP Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 610 LEU Chi-restraints excluded: chain A residue 644 LEU Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 837 TYR Chi-restraints excluded: chain A residue 853 ILE Chi-restraints excluded: chain A residue 900 GLN Chi-restraints excluded: chain A residue 932 LEU Chi-restraints excluded: chain A residue 1001 ILE Chi-restraints excluded: chain A residue 1058 THR Chi-restraints excluded: chain A residue 1102 LEU Chi-restraints excluded: chain A residue 1119 LEU Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 134 ASP Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 378 VAL Chi-restraints excluded: chain B residue 381 ASP Chi-restraints excluded: chain B residue 419 TRP Chi-restraints excluded: chain B residue 448 ASN Chi-restraints excluded: chain B residue 449 ASP Chi-restraints excluded: chain B residue 837 TYR Chi-restraints excluded: chain B residue 853 ILE Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 935 GLU Chi-restraints excluded: chain B residue 988 ILE Chi-restraints excluded: chain B residue 1058 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 177 optimal weight: 0.6980 chunk 186 optimal weight: 0.5980 chunk 170 optimal weight: 0.9990 chunk 181 optimal weight: 2.9990 chunk 109 optimal weight: 1.9990 chunk 79 optimal weight: 1.9990 chunk 142 optimal weight: 4.9990 chunk 55 optimal weight: 3.9990 chunk 163 optimal weight: 6.9990 chunk 171 optimal weight: 0.8980 chunk 180 optimal weight: 0.9990 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 597 GLN ** A 917 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1054 ASN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 510 ASN B 900 GLN B1064 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6871 moved from start: 0.3317 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 16438 Z= 0.230 Angle : 0.573 9.762 22304 Z= 0.286 Chirality : 0.040 0.257 2684 Planarity : 0.004 0.075 2738 Dihedral : 8.295 147.732 2194 Min Nonbonded Distance : 2.200 Molprobity Statistics. All-atom Clashscore : 8.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 2.57 % Allowed : 17.29 % Favored : 80.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.15 (0.19), residues: 2012 helix: 2.02 (0.13), residues: 1458 sheet: 0.09 (0.65), residues: 74 loop : -0.14 (0.28), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.002 TRP A 962 HIS 0.003 0.000 HIS B 614 PHE 0.023 0.001 PHE B 982 TYR 0.023 0.001 TYR B 309 ARG 0.006 0.000 ARG B1089 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 466 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 421 time to evaluate : 1.762 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 84 SER cc_start: 0.7698 (t) cc_final: 0.7369 (p) REVERT: A 133 MET cc_start: 0.6529 (mmm) cc_final: 0.6186 (mmm) REVERT: A 149 GLU cc_start: 0.7771 (tm-30) cc_final: 0.7378 (tm-30) REVERT: A 154 MET cc_start: 0.7912 (ttm) cc_final: 0.7614 (ttp) REVERT: A 164 SER cc_start: 0.8019 (m) cc_final: 0.7769 (t) REVERT: A 188 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7796 (tt) REVERT: A 319 LEU cc_start: 0.8021 (mt) cc_final: 0.7810 (mp) REVERT: A 375 LYS cc_start: 0.7995 (mttt) cc_final: 0.7623 (mtpp) REVERT: A 380 VAL cc_start: 0.8563 (t) cc_final: 0.8268 (m) REVERT: A 398 ILE cc_start: 0.7523 (mm) cc_final: 0.7161 (mt) REVERT: A 475 GLN cc_start: 0.7932 (tp40) cc_final: 0.7639 (tp-100) REVERT: A 483 MET cc_start: 0.8560 (mtp) cc_final: 0.8264 (mtm) REVERT: A 485 ASP cc_start: 0.8108 (m-30) cc_final: 0.7848 (p0) REVERT: A 500 ARG cc_start: 0.7556 (tpp80) cc_final: 0.7199 (tpp80) REVERT: A 527 THR cc_start: 0.7684 (t) cc_final: 0.7420 (p) REVERT: A 531 GLU cc_start: 0.7914 (tt0) cc_final: 0.7339 (tm-30) REVERT: A 534 ASP cc_start: 0.7515 (p0) cc_final: 0.7109 (p0) REVERT: A 602 MET cc_start: 0.6718 (mmp) cc_final: 0.6351 (mmm) REVERT: A 606 GLU cc_start: 0.7475 (pm20) cc_final: 0.7101 (pm20) REVERT: A 610 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.8132 (mp) REVERT: A 634 SER cc_start: 0.8402 (m) cc_final: 0.7825 (p) REVERT: A 644 LEU cc_start: 0.7642 (OUTLIER) cc_final: 0.7408 (mm) REVERT: A 647 LYS cc_start: 0.7536 (mmmt) cc_final: 0.7084 (mmtt) REVERT: A 678 MET cc_start: 0.0771 (ppp) cc_final: -0.0010 (ppp) REVERT: A 832 GLN cc_start: 0.7199 (tp40) cc_final: 0.6984 (tp-100) REVERT: A 857 MET cc_start: 0.7259 (ttm) cc_final: 0.6858 (ttm) REVERT: A 887 ARG cc_start: 0.7321 (mmm-85) cc_final: 0.7021 (mmm-85) REVERT: A 925 MET cc_start: 0.6729 (tmm) cc_final: 0.6360 (tmm) REVERT: A 926 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6983 (mm-30) REVERT: A 935 GLU cc_start: 0.7460 (OUTLIER) cc_final: 0.7223 (mt-10) REVERT: A 938 MET cc_start: 0.7791 (tpp) cc_final: 0.7515 (ttt) REVERT: A 947 SER cc_start: 0.7783 (t) cc_final: 0.7520 (p) REVERT: A 954 GLU cc_start: 0.7882 (pm20) cc_final: 0.7553 (mp0) REVERT: A 958 LYS cc_start: 0.7914 (tttt) cc_final: 0.7598 (mtmm) REVERT: A 1007 LYS cc_start: 0.5792 (tttt) cc_final: 0.5521 (tttp) REVERT: A 1087 GLU cc_start: 0.6662 (tt0) cc_final: 0.6092 (tp30) REVERT: A 1122 GLU cc_start: 0.7348 (mm-30) cc_final: 0.7136 (tp30) REVERT: B 133 MET cc_start: 0.6335 (mmm) cc_final: 0.5884 (mmm) REVERT: B 149 GLU cc_start: 0.7864 (tm-30) cc_final: 0.7571 (tm-30) REVERT: B 164 SER cc_start: 0.8028 (m) cc_final: 0.7769 (t) REVERT: B 171 LEU cc_start: 0.7582 (mm) cc_final: 0.7317 (mm) REVERT: B 199 MET cc_start: 0.8008 (mmm) cc_final: 0.7535 (mmm) REVERT: B 218 LYS cc_start: 0.7756 (mttt) cc_final: 0.7355 (mtpp) REVERT: B 375 LYS cc_start: 0.8086 (mttt) cc_final: 0.7659 (mtpp) REVERT: B 380 VAL cc_start: 0.8611 (t) cc_final: 0.8323 (m) REVERT: B 443 GLU cc_start: 0.7945 (tm-30) cc_final: 0.7733 (tm-30) REVERT: B 479 ARG cc_start: 0.7674 (ttp-170) cc_final: 0.7422 (ttm-80) REVERT: B 483 MET cc_start: 0.8581 (mtp) cc_final: 0.8322 (mtm) REVERT: B 485 ASP cc_start: 0.8017 (m-30) cc_final: 0.7707 (p0) REVERT: B 494 MET cc_start: 0.7316 (mmm) cc_final: 0.6967 (tpp) REVERT: B 500 ARG cc_start: 0.7589 (tpp80) cc_final: 0.7129 (tpp80) REVERT: B 516 ARG cc_start: 0.8218 (ptm160) cc_final: 0.7994 (ptm160) REVERT: B 522 ASP cc_start: 0.7110 (t0) cc_final: 0.6331 (t0) REVERT: B 525 ILE cc_start: 0.7143 (mm) cc_final: 0.6718 (mt) REVERT: B 527 THR cc_start: 0.7787 (t) cc_final: 0.7497 (p) REVERT: B 534 ASP cc_start: 0.7346 (p0) cc_final: 0.6922 (p0) REVERT: B 580 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7518 (tp30) REVERT: B 588 LYS cc_start: 0.7555 (ttmt) cc_final: 0.7242 (ttmt) REVERT: B 599 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7411 (mm-30) REVERT: B 634 SER cc_start: 0.8672 (m) cc_final: 0.8247 (p) REVERT: B 645 LYS cc_start: 0.7942 (tttt) cc_final: 0.7540 (tptt) REVERT: B 847 GLU cc_start: 0.7249 (mm-30) cc_final: 0.6968 (mm-30) REVERT: B 852 LYS cc_start: 0.8196 (mmtm) cc_final: 0.7901 (mmtp) REVERT: B 857 MET cc_start: 0.7650 (ttm) cc_final: 0.7183 (ttm) REVERT: B 872 GLU cc_start: 0.7211 (tp30) cc_final: 0.6781 (tp30) REVERT: B 876 LEU cc_start: 0.7302 (OUTLIER) cc_final: 0.7024 (mp) REVERT: B 929 LYS cc_start: 0.7138 (tttt) cc_final: 0.6911 (ttmt) REVERT: B 938 MET cc_start: 0.7913 (tpp) cc_final: 0.7709 (ttt) REVERT: B 947 SER cc_start: 0.7773 (t) cc_final: 0.7388 (p) REVERT: B 954 GLU cc_start: 0.7997 (pm20) cc_final: 0.7586 (pm20) REVERT: B 958 LYS cc_start: 0.7850 (tttt) cc_final: 0.7506 (mttp) REVERT: B 986 GLU cc_start: 0.4881 (mt-10) cc_final: 0.4561 (mt-10) REVERT: B 991 GLU cc_start: 0.6003 (mt-10) cc_final: 0.5525 (mm-30) REVERT: B 1003 SER cc_start: 0.6369 (m) cc_final: 0.6132 (t) REVERT: B 1007 LYS cc_start: 0.5846 (tttt) cc_final: 0.5586 (tttm) REVERT: B 1073 MET cc_start: 0.7280 (tmm) cc_final: 0.7002 (tmm) REVERT: B 1122 GLU cc_start: 0.7587 (tp30) cc_final: 0.7254 (tp30) outliers start: 45 outliers final: 33 residues processed: 433 average time/residue: 0.2847 time to fit residues: 180.3735 Evaluate side-chains 459 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 421 time to evaluate : 1.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 200 MET Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 401 MET Chi-restraints excluded: chain A residue 419 TRP Chi-restraints excluded: chain A residue 448 ASN Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 610 LEU Chi-restraints excluded: chain A residue 644 LEU Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 837 TYR Chi-restraints excluded: chain A residue 853 ILE Chi-restraints excluded: chain A residue 900 GLN Chi-restraints excluded: chain A residue 932 LEU Chi-restraints excluded: chain A residue 935 GLU Chi-restraints excluded: chain A residue 1058 THR Chi-restraints excluded: chain A residue 1102 LEU Chi-restraints excluded: chain A residue 1119 LEU Chi-restraints excluded: chain B residue 134 ASP Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 378 VAL Chi-restraints excluded: chain B residue 381 ASP Chi-restraints excluded: chain B residue 419 TRP Chi-restraints excluded: chain B residue 448 ASN Chi-restraints excluded: chain B residue 449 ASP Chi-restraints excluded: chain B residue 486 ILE Chi-restraints excluded: chain B residue 837 TYR Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 935 GLU Chi-restraints excluded: chain B residue 988 ILE Chi-restraints excluded: chain B residue 1058 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 119 optimal weight: 0.9980 chunk 191 optimal weight: 0.2980 chunk 117 optimal weight: 0.9990 chunk 91 optimal weight: 0.6980 chunk 133 optimal weight: 1.9990 chunk 201 optimal weight: 20.0000 chunk 185 optimal weight: 0.9990 chunk 160 optimal weight: 5.9990 chunk 16 optimal weight: 0.8980 chunk 123 optimal weight: 0.6980 chunk 98 optimal weight: 0.0060 overall best weight: 0.5196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 505 GLN A1054 ASN A1064 GLN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 510 ASN B 900 GLN B1064 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6857 moved from start: 0.3425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 16438 Z= 0.175 Angle : 0.561 9.787 22304 Z= 0.277 Chirality : 0.039 0.229 2684 Planarity : 0.004 0.068 2738 Dihedral : 8.282 147.580 2194 Min Nonbonded Distance : 2.250 Molprobity Statistics. All-atom Clashscore : 7.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 2.17 % Allowed : 17.75 % Favored : 80.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.26 (0.19), residues: 2012 helix: 2.13 (0.13), residues: 1452 sheet: 0.05 (0.59), residues: 88 loop : -0.13 (0.29), residues: 472 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.001 TRP A 962 HIS 0.003 0.000 HIS B 928 PHE 0.025 0.001 PHE B 982 TYR 0.022 0.001 TYR B 309 ARG 0.005 0.000 ARG B1089 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4024 Ramachandran restraints generated. 2012 Oldfield, 0 Emsley, 2012 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 461 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 423 time to evaluate : 1.880 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 84 SER cc_start: 0.7692 (t) cc_final: 0.7338 (p) REVERT: A 133 MET cc_start: 0.6521 (mmm) cc_final: 0.6163 (mmm) REVERT: A 149 GLU cc_start: 0.7748 (tm-30) cc_final: 0.7358 (tm-30) REVERT: A 154 MET cc_start: 0.7899 (ttm) cc_final: 0.7612 (ttp) REVERT: A 164 SER cc_start: 0.8002 (m) cc_final: 0.7763 (t) REVERT: A 188 LEU cc_start: 0.8097 (OUTLIER) cc_final: 0.7803 (tt) REVERT: A 319 LEU cc_start: 0.8014 (mt) cc_final: 0.7803 (mp) REVERT: A 371 VAL cc_start: 0.7218 (m) cc_final: 0.6940 (p) REVERT: A 375 LYS cc_start: 0.7986 (mttt) cc_final: 0.7612 (mtpp) REVERT: A 380 VAL cc_start: 0.8557 (t) cc_final: 0.8267 (m) REVERT: A 398 ILE cc_start: 0.7460 (mm) cc_final: 0.7109 (mt) REVERT: A 475 GLN cc_start: 0.7838 (tp40) cc_final: 0.7558 (tp-100) REVERT: A 483 MET cc_start: 0.8551 (mtp) cc_final: 0.8251 (mtm) REVERT: A 485 ASP cc_start: 0.8124 (m-30) cc_final: 0.7727 (p0) REVERT: A 500 ARG cc_start: 0.7546 (tpp80) cc_final: 0.7191 (ttp80) REVERT: A 527 THR cc_start: 0.7686 (t) cc_final: 0.7427 (p) REVERT: A 531 GLU cc_start: 0.7882 (tt0) cc_final: 0.7347 (tm-30) REVERT: A 534 ASP cc_start: 0.7503 (p0) cc_final: 0.7063 (p0) REVERT: A 602 MET cc_start: 0.6734 (mmp) cc_final: 0.6411 (mmm) REVERT: A 606 GLU cc_start: 0.7477 (pm20) cc_final: 0.7091 (pm20) REVERT: A 610 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.8128 (mp) REVERT: A 634 SER cc_start: 0.8352 (m) cc_final: 0.7760 (p) REVERT: A 644 LEU cc_start: 0.7579 (OUTLIER) cc_final: 0.7341 (mm) REVERT: A 645 LYS cc_start: 0.7566 (tttt) cc_final: 0.7119 (tttp) REVERT: A 647 LYS cc_start: 0.7541 (mmmt) cc_final: 0.7095 (mmtt) REVERT: A 678 MET cc_start: 0.0836 (ppp) cc_final: 0.0063 (ppp) REVERT: A 823 LEU cc_start: 0.7320 (mm) cc_final: 0.7103 (mp) REVERT: A 847 GLU cc_start: 0.7036 (mm-30) cc_final: 0.6795 (mm-30) REVERT: A 857 MET cc_start: 0.7192 (ttm) cc_final: 0.6821 (ttm) REVERT: A 887 ARG cc_start: 0.7285 (mmm-85) cc_final: 0.6993 (mmm-85) REVERT: A 925 MET cc_start: 0.6714 (tmm) cc_final: 0.6347 (tmm) REVERT: A 935 GLU cc_start: 0.7436 (mt-10) cc_final: 0.7211 (mt-10) REVERT: A 938 MET cc_start: 0.7782 (tpp) cc_final: 0.7501 (ttt) REVERT: A 954 GLU cc_start: 0.7894 (pm20) cc_final: 0.7546 (mp0) REVERT: A 958 LYS cc_start: 0.7793 (tttt) cc_final: 0.7525 (mtmm) REVERT: A 1007 LYS cc_start: 0.5807 (tttt) cc_final: 0.5514 (tttm) REVERT: A 1073 MET cc_start: 0.7079 (mmm) cc_final: 0.6761 (tmm) REVERT: A 1087 GLU cc_start: 0.6647 (tt0) cc_final: 0.6074 (tp30) REVERT: B 133 MET cc_start: 0.6301 (mmm) cc_final: 0.5843 (mmm) REVERT: B 149 GLU cc_start: 0.7856 (tm-30) cc_final: 0.7567 (tm-30) REVERT: B 164 SER cc_start: 0.8013 (m) cc_final: 0.7762 (t) REVERT: B 171 LEU cc_start: 0.7573 (mm) cc_final: 0.7329 (mm) REVERT: B 199 MET cc_start: 0.8019 (mmm) cc_final: 0.7608 (mmm) REVERT: B 218 LYS cc_start: 0.7757 (mttt) cc_final: 0.7363 (mtpp) REVERT: B 375 LYS cc_start: 0.8057 (mttt) cc_final: 0.7635 (mtpp) REVERT: B 380 VAL cc_start: 0.8613 (t) cc_final: 0.8321 (m) REVERT: B 443 GLU cc_start: 0.7964 (tm-30) cc_final: 0.7732 (tm-30) REVERT: B 479 ARG cc_start: 0.7672 (ttp-170) cc_final: 0.7417 (ttm-80) REVERT: B 483 MET cc_start: 0.8581 (mtp) cc_final: 0.8325 (mtm) REVERT: B 485 ASP cc_start: 0.8020 (m-30) cc_final: 0.7700 (p0) REVERT: B 492 LEU cc_start: 0.7822 (mm) cc_final: 0.7601 (mm) REVERT: B 494 MET cc_start: 0.7340 (mmm) cc_final: 0.7026 (tpt) REVERT: B 500 ARG cc_start: 0.7579 (tpp80) cc_final: 0.7198 (ttm-80) REVERT: B 516 ARG cc_start: 0.8225 (ptm160) cc_final: 0.7999 (ptm160) REVERT: B 522 ASP cc_start: 0.7166 (t0) cc_final: 0.6409 (t0) REVERT: B 525 ILE cc_start: 0.7119 (mm) cc_final: 0.6682 (mt) REVERT: B 527 THR cc_start: 0.7778 (t) cc_final: 0.7490 (p) REVERT: B 580 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7511 (tp30) REVERT: B 588 LYS cc_start: 0.7540 (ttmt) cc_final: 0.7242 (ttmt) REVERT: B 599 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7409 (mm-30) REVERT: B 634 SER cc_start: 0.8666 (m) cc_final: 0.8224 (p) REVERT: B 644 LEU cc_start: 0.7735 (mm) cc_final: 0.7499 (mm) REVERT: B 645 LYS cc_start: 0.7930 (tttt) cc_final: 0.7549 (tptt) REVERT: B 847 GLU cc_start: 0.7253 (mm-30) cc_final: 0.6975 (mm-30) REVERT: B 852 LYS cc_start: 0.8219 (mmtm) cc_final: 0.7954 (mmtp) REVERT: B 857 MET cc_start: 0.7554 (ttm) cc_final: 0.7074 (ttm) REVERT: B 872 GLU cc_start: 0.7192 (tp30) cc_final: 0.6762 (tp30) REVERT: B 876 LEU cc_start: 0.7294 (OUTLIER) cc_final: 0.7011 (mp) REVERT: B 929 LYS cc_start: 0.7173 (tttt) cc_final: 0.6959 (ttmt) REVERT: B 947 SER cc_start: 0.7776 (t) cc_final: 0.7377 (p) REVERT: B 954 GLU cc_start: 0.7986 (pm20) cc_final: 0.7570 (pm20) REVERT: B 958 LYS cc_start: 0.7818 (tttt) cc_final: 0.7463 (mttp) REVERT: B 991 GLU cc_start: 0.6073 (mt-10) cc_final: 0.5584 (mm-30) REVERT: B 1003 SER cc_start: 0.6374 (m) cc_final: 0.6128 (t) REVERT: B 1007 LYS cc_start: 0.5842 (tttt) cc_final: 0.5573 (tttm) REVERT: B 1073 MET cc_start: 0.7268 (tmm) cc_final: 0.7003 (tmm) REVERT: B 1122 GLU cc_start: 0.7556 (tp30) cc_final: 0.7305 (tp30) outliers start: 38 outliers final: 30 residues processed: 438 average time/residue: 0.3063 time to fit residues: 197.6641 Evaluate side-chains 452 residues out of total 1752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 418 time to evaluate : 1.815 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 200 MET Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 401 MET Chi-restraints excluded: chain A residue 419 TRP Chi-restraints excluded: chain A residue 448 ASN Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 610 LEU Chi-restraints excluded: chain A residue 644 LEU Chi-restraints excluded: chain A residue 822 ILE Chi-restraints excluded: chain A residue 837 TYR Chi-restraints excluded: chain A residue 853 ILE Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 900 GLN Chi-restraints excluded: chain A residue 932 LEU Chi-restraints excluded: chain A residue 1058 THR Chi-restraints excluded: chain A residue 1102 LEU Chi-restraints excluded: chain A residue 1119 LEU Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 378 VAL Chi-restraints excluded: chain B residue 381 ASP Chi-restraints excluded: chain B residue 419 TRP Chi-restraints excluded: chain B residue 448 ASN Chi-restraints excluded: chain B residue 837 TYR Chi-restraints excluded: chain B residue 876 LEU Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 988 ILE Chi-restraints excluded: chain B residue 1058 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 127 optimal weight: 0.9990 chunk 170 optimal weight: 1.9990 chunk 49 optimal weight: 0.6980 chunk 147 optimal weight: 0.0970 chunk 23 optimal weight: 0.5980 chunk 44 optimal weight: 1.9990 chunk 160 optimal weight: 1.9990 chunk 67 optimal weight: 3.9990 chunk 164 optimal weight: 3.9990 chunk 20 optimal weight: 0.6980 chunk 29 optimal weight: 1.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 917 GLN A1054 ASN A1064 GLN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 900 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4150 r_free = 0.4150 target = 0.175973 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.145838 restraints weight = 23834.632| |-----------------------------------------------------------------------------| r_work (start): 0.3729 rms_B_bonded: 2.25 r_work: 0.3594 rms_B_bonded: 2.72 restraints_weight: 0.5000 r_work: 0.3429 rms_B_bonded: 4.71 restraints_weight: 0.2500 r_work (final): 0.3429 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7572 moved from start: 0.3486 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 16438 Z= 0.194 Angle : 0.567 9.698 22304 Z= 0.281 Chirality : 0.040 0.231 2684 Planarity : 0.003 0.042 2738 Dihedral : 8.277 147.641 2194 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 7.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 2.11 % Allowed : 18.04 % Favored : 79.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.22 (0.19), residues: 2012 helix: 2.08 (0.13), residues: 1460 sheet: 0.13 (0.60), residues: 88 loop : -0.16 (0.29), residues: 464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.001 TRP A 962 HIS 0.003 0.000 HIS B 928 PHE 0.023 0.001 PHE B 982 TYR 0.022 0.001 TYR B 309 ARG 0.006 0.000 ARG B1089 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4433.58 seconds wall clock time: 78 minutes 54.48 seconds (4734.48 seconds total)