Starting phenix.real_space_refine on Tue Sep 24 12:33:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cec_16605/09_2024/8cec_16605.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cec_16605/09_2024/8cec_16605.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.57 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cec_16605/09_2024/8cec_16605.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cec_16605/09_2024/8cec_16605.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cec_16605/09_2024/8cec_16605.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cec_16605/09_2024/8cec_16605.cif" } resolution = 3.57 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= 0.004 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 1340 5.49 5 S 71 5.16 5 C 27407 2.51 5 N 9534 2.21 5 O 13612 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 179 residue(s): 1.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 51964 Number of models: 1 Model: "" Number of chains: 22 Chain: "A" Number of atoms: 28597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1333, 28597 Classifications: {'RNA': 1333} Modifications used: {'rna2p_pur': 110, 'rna2p_pyr': 75, 'rna3p_pur': 646, 'rna3p_pyr': 502} Link IDs: {'rna2p': 184, 'rna3p': 1148} Chain breaks: 3 Chain: "B" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 154 Classifications: {'RNA': 7} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 6} Link IDs: {'rna2p': 1, 'rna3p': 5} Chain: "C" Number of atoms: 5650 Number of conformers: 1 Conformer: "" Number of residues, atoms: 708, 5650 Classifications: {'peptide': 708} Link IDs: {'PTRANS': 27, 'TRANS': 680} Chain: "D" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1757 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 7, 'TRANS': 210} Chain: "F" Number of atoms: 1490 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1490 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 9, 'TRANS': 175} Chain breaks: 2 Chain: "G" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1170 Classifications: {'peptide': 158} Link IDs: {'PTRANS': 7, 'TRANS': 150} Chain: "I" Number of atoms: 1036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1036 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 4, 'TRANS': 126} Chain: "L" Number of atoms: 1052 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1052 Classifications: {'peptide': 136} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 128} Chain: "O" Number of atoms: 710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 710 Classifications: {'peptide': 85} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "P" Number of atoms: 695 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 695 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 5, 'TRANS': 82} Chain: "Q" Number of atoms: 691 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 691 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "S" Number of atoms: 637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 637 Classifications: {'peptide': 83} Link IDs: {'TRANS': 82} Chain: "T" Number of atoms: 784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 784 Classifications: {'peptide': 95} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 93} Chain: "U" Number of atoms: 518 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 518 Classifications: {'peptide': 64} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "V" Number of atoms: 730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 730 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 3, 'TRANS': 97} Chain: "H" Number of atoms: 1615 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1615 Classifications: {'peptide': 205} Link IDs: {'PTRANS': 3, 'TRANS': 201} Chain: "K" Number of atoms: 1181 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1181 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 6, 'TRANS': 142} Chain: "N" Number of atoms: 826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 826 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 4, 'TRANS': 103} Chain: "R" Number of atoms: 761 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 761 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 6, 'TRANS': 88} Chain: "X" Number of atoms: 868 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 868 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "Y" Number of atoms: 409 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 409 Classifications: {'peptide': 49} Link IDs: {'PTRANS': 3, 'TRANS': 45} Chain: "a" Number of atoms: 633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 633 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 4, 'TRANS': 73} Time building chain proxies: 22.76, per 1000 atoms: 0.44 Number of scatterers: 51964 At special positions: 0 Unit cell: (188.8, 225.6, 204, 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 71 16.00 P 1340 15.00 O 13612 8.00 N 9534 7.00 C 27407 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS Y 24 " - pdb=" SG CYS Y 27 " distance=2.10 Simple disulfide: pdb=" SG CYS Y 27 " - pdb=" SG CYS Y 43 " distance=2.05 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 9.18 Conformation dependent library (CDL) restraints added in 2.7 seconds 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5444 Finding SS restraints... Secondary structure from input PDB file: 95 helices and 34 sheets defined 42.5% alpha, 21.3% beta 421 base pairs and 788 stacking pairs defined. Time for finding SS restraints: 20.04 Creating SS restraints... Processing helix chain 'C' and resid 3 through 15 Processing helix chain 'C' and resid 23 through 31 Processing helix chain 'C' and resid 35 through 52 Processing helix chain 'C' and resid 99 through 103 removed outlier: 3.621A pdb=" N LEU C 103 " --> pdb=" O PRO C 100 " (cutoff:3.500A) Processing helix chain 'C' and resid 167 through 171 removed outlier: 3.585A pdb=" N LYS C 171 " --> pdb=" O LYS C 168 " (cutoff:3.500A) Processing helix chain 'C' and resid 209 through 220 Processing helix chain 'C' and resid 226 through 236 Processing helix chain 'C' and resid 241 through 246 Processing helix chain 'C' and resid 289 through 294 removed outlier: 4.286A pdb=" N TYR C 293 " --> pdb=" O ASP C 289 " (cutoff:3.500A) Processing helix chain 'C' and resid 298 through 308 Processing helix chain 'C' and resid 322 through 327 Processing helix chain 'C' and resid 371 through 379 Processing helix chain 'C' and resid 382 through 389 Processing helix chain 'C' and resid 392 through 414 Processing helix chain 'C' and resid 442 through 467 Processing helix chain 'C' and resid 479 through 493 removed outlier: 3.979A pdb=" N PHE C 493 " --> pdb=" O PHE C 489 " (cutoff:3.500A) Processing helix chain 'C' and resid 505 through 516 removed outlier: 4.002A pdb=" N LEU C 509 " --> pdb=" O HIS C 505 " (cutoff:3.500A) Processing helix chain 'C' and resid 521 through 531 Processing helix chain 'C' and resid 562 through 576 Processing helix chain 'C' and resid 582 through 624 Proline residue: C 594 - end of helix removed outlier: 3.580A pdb=" N ALA C 610 " --> pdb=" O ARG C 606 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU C 624 " --> pdb=" O ALA C 620 " (cutoff:3.500A) Processing helix chain 'C' and resid 658 through 660 No H-bonds generated for 'chain 'C' and resid 658 through 660' Processing helix chain 'D' and resid 24 through 29 removed outlier: 3.850A pdb=" N ARG D 29 " --> pdb=" O LYS D 26 " (cutoff:3.500A) Processing helix chain 'D' and resid 42 through 63 removed outlier: 3.963A pdb=" N LYS D 48 " --> pdb=" O GLN D 44 " (cutoff:3.500A) Processing helix chain 'D' and resid 76 through 88 Processing helix chain 'D' and resid 103 through 123 removed outlier: 3.795A pdb=" N ARG D 110 " --> pdb=" O THR D 106 " (cutoff:3.500A) Processing helix chain 'D' and resid 131 through 149 removed outlier: 3.503A pdb=" N GLN D 136 " --> pdb=" O LYS D 132 " (cutoff:3.500A) Processing helix chain 'D' and resid 169 through 179 Processing helix chain 'D' and resid 206 through 226 removed outlier: 3.613A pdb=" N MET D 217 " --> pdb=" O LEU D 213 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ALA D 224 " --> pdb=" O ALA D 220 " (cutoff:3.500A) Processing helix chain 'F' and resid 7 through 16 removed outlier: 4.102A pdb=" N LEU F 11 " --> pdb=" O PRO F 7 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N SER F 12 " --> pdb=" O SER F 8 " (cutoff:3.500A) Processing helix chain 'F' and resid 47 through 62 Processing helix chain 'F' and resid 64 through 76 Processing helix chain 'F' and resid 81 through 93 Processing helix chain 'F' and resid 93 through 101 Processing helix chain 'F' and resid 106 through 116 Processing helix chain 'F' and resid 143 through 146 removed outlier: 3.734A pdb=" N ARG F 146 " --> pdb=" O GLU F 143 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 143 through 146' Processing helix chain 'F' and resid 148 through 154 removed outlier: 3.646A pdb=" N SER F 154 " --> pdb=" O ILE F 150 " (cutoff:3.500A) Processing helix chain 'F' and resid 190 through 200 removed outlier: 3.968A pdb=" N ILE F 194 " --> pdb=" O ASN F 190 " (cutoff:3.500A) Processing helix chain 'G' and resid 55 through 70 Processing helix chain 'G' and resid 108 through 119 Processing helix chain 'G' and resid 132 through 146 Processing helix chain 'G' and resid 149 through 158 removed outlier: 3.607A pdb=" N LEU G 156 " --> pdb=" O ASP G 152 " (cutoff:3.500A) Processing helix chain 'I' and resid 5 through 19 Processing helix chain 'I' and resid 30 through 43 Processing helix chain 'I' and resid 97 through 101 Processing helix chain 'I' and resid 115 through 122 Processing helix chain 'L' and resid 3 through 10 Processing helix chain 'L' and resid 22 through 26 Processing helix chain 'L' and resid 127 through 131 Processing helix chain 'O' and resid 5 through 16 Processing helix chain 'O' and resid 24 through 46 removed outlier: 3.827A pdb=" N THR O 45 " --> pdb=" O GLU O 41 " (cutoff:3.500A) Processing helix chain 'O' and resid 49 through 74 Processing helix chain 'O' and resid 74 through 86 Processing helix chain 'P' and resid 52 through 63 Processing helix chain 'P' and resid 67 through 77 Processing helix chain 'P' and resid 78 through 88 removed outlier: 3.525A pdb=" N GLN P 88 " --> pdb=" O HIS P 84 " (cutoff:3.500A) Processing helix chain 'S' and resid 5 through 41 Processing helix chain 'S' and resid 43 through 64 removed outlier: 3.505A pdb=" N THR S 52 " --> pdb=" O LYS S 48 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N THR S 64 " --> pdb=" O LYS S 60 " (cutoff:3.500A) Processing helix chain 'S' and resid 68 through 84 removed outlier: 3.512A pdb=" N ARG S 74 " --> pdb=" O ASN S 70 " (cutoff:3.500A) Processing helix chain 'T' and resid 15 through 33 Processing helix chain 'T' and resid 68 through 82 removed outlier: 3.547A pdb=" N VAL T 72 " --> pdb=" O ASP T 68 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE T 81 " --> pdb=" O ARG T 77 " (cutoff:3.500A) Processing helix chain 'U' and resid 16 through 22 Processing helix chain 'U' and resid 30 through 35 Processing helix chain 'U' and resid 36 through 38 No H-bonds generated for 'chain 'U' and resid 36 through 38' Processing helix chain 'U' and resid 46 through 51 Processing helix chain 'U' and resid 53 through 70 removed outlier: 3.613A pdb=" N LYS U 59 " --> pdb=" O LYS U 55 " (cutoff:3.500A) Processing helix chain 'V' and resid 56 through 61 removed outlier: 4.085A pdb=" N SER V 60 " --> pdb=" O GLY V 56 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR V 61 " --> pdb=" O SER V 57 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 56 through 61' Processing helix chain 'V' and resid 61 through 80 removed outlier: 3.785A pdb=" N GLU V 78 " --> pdb=" O LYS V 74 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N HIS V 79 " --> pdb=" O GLY V 75 " (cutoff:3.500A) Processing helix chain 'V' and resid 94 through 106 Processing helix chain 'H' and resid 6 through 12 Processing helix chain 'H' and resid 27 through 46 Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.840A pdb=" N GLY H 77 " --> pdb=" O GLY H 73 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.524A pdb=" N GLY H 95 " --> pdb=" O ASN H 91 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 125 removed outlier: 3.532A pdb=" N GLU H 124 " --> pdb=" O ALA H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.746A pdb=" N LYS H 134 " --> pdb=" O ARG H 130 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLN H 136 " --> pdb=" O ALA H 132 " (cutoff:3.500A) Processing helix chain 'K' and resid 20 through 31 Processing helix chain 'K' and resid 35 through 55 removed outlier: 3.597A pdb=" N SER K 39 " --> pdb=" O LYS K 35 " (cutoff:3.500A) Processing helix chain 'K' and resid 57 through 70 Processing helix chain 'K' and resid 92 through 111 removed outlier: 3.519A pdb=" N THR K 97 " --> pdb=" O PRO K 93 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU K 110 " --> pdb=" O ASN K 106 " (cutoff:3.500A) Processing helix chain 'K' and resid 115 through 129 Processing helix chain 'K' and resid 133 through 148 Processing helix chain 'N' and resid 34 through 39 Processing helix chain 'N' and resid 41 through 55 Proline residue: N 51 - end of helix Processing helix chain 'N' and resid 71 through 91 removed outlier: 3.939A pdb=" N GLU N 89 " --> pdb=" O ARG N 85 " (cutoff:3.500A) Processing helix chain 'N' and resid 94 through 101 removed outlier: 3.710A pdb=" N ALA N 101 " --> pdb=" O THR N 97 " (cutoff:3.500A) Processing helix chain 'R' and resid 14 through 33 removed outlier: 3.542A pdb=" N LYS R 24 " --> pdb=" O GLN R 20 " (cutoff:3.500A) Processing helix chain 'R' and resid 80 through 90 removed outlier: 3.543A pdb=" N MET R 88 " --> pdb=" O VAL R 84 " (cutoff:3.500A) Processing helix chain 'X' and resid 14 through 21 removed outlier: 3.739A pdb=" N TYR X 21 " --> pdb=" O ILE X 17 " (cutoff:3.500A) Processing helix chain 'X' and resid 26 through 37 Processing helix chain 'X' and resid 49 through 62 removed outlier: 3.803A pdb=" N LYS X 62 " --> pdb=" O ASP X 58 " (cutoff:3.500A) Processing helix chain 'X' and resid 66 through 82 removed outlier: 3.505A pdb=" N ASN X 76 " --> pdb=" O GLU X 72 " (cutoff:3.500A) Processing helix chain 'X' and resid 85 through 94 Processing helix chain 'Y' and resid 40 through 51 Processing helix chain 'a' and resid 12 through 25 removed outlier: 3.532A pdb=" N LYS a 18 " --> pdb=" O HIS a 14 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N THR a 25 " --> pdb=" O LYS a 21 " (cutoff:3.500A) Processing helix chain 'a' and resid 41 through 45 Processing helix chain 'a' and resid 70 through 75 Processing sheet with id=AA1, first strand: chain 'C' and resid 56 through 57 Processing sheet with id=AA2, first strand: chain 'C' and resid 96 through 98 removed outlier: 7.595A pdb=" N ILE C 111 " --> pdb=" O ILE C 132 " (cutoff:3.500A) removed outlier: 5.268A pdb=" N ILE C 132 " --> pdb=" O ILE C 111 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N MET C 113 " --> pdb=" O ILE C 130 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 164 through 166 removed outlier: 4.335A pdb=" N HIS C 178 " --> pdb=" O TYR C 144 " (cutoff:3.500A) removed outlier: 7.749A pdb=" N LYS C 179 " --> pdb=" O ILE C 201 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ILE C 201 " --> pdb=" O LYS C 179 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N VAL C 181 " --> pdb=" O GLU C 199 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 249 through 250 removed outlier: 3.720A pdb=" N GLU C 355 " --> pdb=" O THR C 346 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 257 through 260 removed outlier: 6.388A pdb=" N THR C 258 " --> pdb=" O MET C 369 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'C' and resid 311 through 312 Processing sheet with id=AA7, first strand: chain 'C' and resid 422 through 427 removed outlier: 7.146A pdb=" N GLU C 422 " --> pdb=" O ILE C 438 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N ILE C 438 " --> pdb=" O GLU C 422 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LYS C 424 " --> pdb=" O VAL C 436 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N VAL C 436 " --> pdb=" O LYS C 424 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N LEU C 426 " --> pdb=" O LYS C 434 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 472 through 474 Processing sheet with id=AA9, first strand: chain 'C' and resid 630 through 639 removed outlier: 5.618A pdb=" N ILE C 635 " --> pdb=" O GLU C 646 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N GLU C 646 " --> pdb=" O ILE C 635 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N GLU C 652 " --> pdb=" O ILE C 703 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N PHE C 705 " --> pdb=" O GLU C 652 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N LEU C 654 " --> pdb=" O PHE C 705 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N ILE C 707 " --> pdb=" O LEU C 654 " (cutoff:3.500A) removed outlier: 10.378A pdb=" N HIS C 656 " --> pdb=" O ILE C 707 " (cutoff:3.500A) removed outlier: 12.841A pdb=" N GLY C 709 " --> pdb=" O HIS C 656 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N ASN C 702 " --> pdb=" O VAL C 696 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N VAL C 696 " --> pdb=" O ASN C 702 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ASP C 704 " --> pdb=" O VAL C 694 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N THR C 690 " --> pdb=" O VAL C 708 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 665 through 668 Processing sheet with id=AB2, first strand: chain 'D' and resid 16 through 19 removed outlier: 5.870A pdb=" N PHE D 16 " --> pdb=" O ILE D 41 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N ILE D 41 " --> pdb=" O PHE D 16 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N HIS D 18 " --> pdb=" O TYR D 39 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N THR D 33 " --> pdb=" O ILE D 40 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 90 through 92 removed outlier: 3.545A pdb=" N TYR D 90 " --> pdb=" O ILE D 67 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N LEU D 161 " --> pdb=" O ILE D 184 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N ILE D 186 " --> pdb=" O LEU D 161 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N ILE D 163 " --> pdb=" O ILE D 186 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N ILE D 183 " --> pdb=" O VAL D 198 " (cutoff:3.500A) removed outlier: 7.936A pdb=" N ILE D 200 " --> pdb=" O ILE D 183 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N GLY D 185 " --> pdb=" O ILE D 200 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 124 through 125 Processing sheet with id=AB5, first strand: chain 'F' and resid 165 through 166 Processing sheet with id=AB6, first strand: chain 'G' and resid 12 through 24 removed outlier: 5.330A pdb=" N GLU G 13 " --> pdb=" O GLY G 40 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N GLY G 40 " --> pdb=" O GLU G 13 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N LEU G 15 " --> pdb=" O VAL G 38 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VAL G 38 " --> pdb=" O LEU G 15 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR G 17 " --> pdb=" O LEU G 36 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'G' and resid 85 through 89 Processing sheet with id=AB8, first strand: chain 'I' and resid 24 through 28 removed outlier: 6.471A pdb=" N ILE I 59 " --> pdb=" O PHE I 51 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N PHE I 51 " --> pdb=" O ILE I 59 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N ARG I 61 " --> pdb=" O VAL I 49 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL I 49 " --> pdb=" O ARG I 61 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE I 63 " --> pdb=" O ARG I 47 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 76 through 79 Processing sheet with id=AC1, first strand: chain 'I' and resid 76 through 79 removed outlier: 5.238A pdb=" N VAL I 127 " --> pdb=" O SER I 107 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N SER I 107 " --> pdb=" O VAL I 127 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ALA I 129 " --> pdb=" O ILE I 105 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'L' and resid 27 through 29 removed outlier: 3.654A pdb=" N GLU L 34 " --> pdb=" O ASN L 29 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'L' and resid 43 through 53 removed outlier: 5.471A pdb=" N CYS L 47 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N ARG L 69 " --> pdb=" O CYS L 47 " (cutoff:3.500A) removed outlier: 13.817A pdb=" N GLU L 75 " --> pdb=" O VAL L 106 " (cutoff:3.500A) removed outlier: 10.082A pdb=" N TYR L 108 " --> pdb=" O GLU L 75 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N THR L 77 " --> pdb=" O TYR L 108 " (cutoff:3.500A) removed outlier: 7.331A pdb=" N ILE L 110 " --> pdb=" O THR L 77 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N TYR L 79 " --> pdb=" O ILE L 110 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'P' and resid 48 through 51 removed outlier: 5.818A pdb=" N THR P 36 " --> pdb=" O VAL P 22 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N VAL P 22 " --> pdb=" O THR P 36 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'Q' and resid 9 through 13 removed outlier: 7.558A pdb=" N ILE Q 60 " --> pdb=" O VAL Q 80 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N VAL Q 80 " --> pdb=" O ILE Q 60 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N LYS Q 62 " --> pdb=" O VAL Q 78 " (cutoff:3.500A) removed outlier: 16.243A pdb=" N LYS Q 73 " --> pdb=" O SER Q 43 " (cutoff:3.500A) removed outlier: 13.503A pdb=" N LYS Q 45 " --> pdb=" O LYS Q 73 " (cutoff:3.500A) removed outlier: 9.453A pdb=" N PHE Q 75 " --> pdb=" O LYS Q 45 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LYS Q 47 " --> pdb=" O PHE Q 75 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N LEU Q 77 " --> pdb=" O LYS Q 47 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N HIS Q 49 " --> pdb=" O LEU Q 77 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N GLU Q 79 " --> pdb=" O HIS Q 49 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'T' and resid 36 through 42 removed outlier: 5.593A pdb=" N ILE T 37 " --> pdb=" O GLN T 66 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N GLN T 66 " --> pdb=" O ILE T 37 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY T 39 " --> pdb=" O ASN T 64 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'T' and resid 36 through 42 removed outlier: 5.593A pdb=" N ILE T 37 " --> pdb=" O GLN T 66 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N GLN T 66 " --> pdb=" O ILE T 37 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY T 39 " --> pdb=" O ASN T 64 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ARG T 87 " --> pdb=" O ILE T 9 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'V' and resid 43 through 48 removed outlier: 3.660A pdb=" N ILE V 22 " --> pdb=" O THR V 37 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N GLY V 21 " --> pdb=" O GLU V 85 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N THR V 87 " --> pdb=" O GLY V 21 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N ALA V 23 " --> pdb=" O THR V 87 " (cutoff:3.500A) removed outlier: 7.399A pdb=" N LYS V 89 " --> pdb=" O ALA V 23 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ILE V 25 " --> pdb=" O LYS V 89 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'H' and resid 20 through 21 removed outlier: 7.664A pdb=" N LYS H 21 " --> pdb=" O VAL H 54 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ILE H 56 " --> pdb=" O LYS H 21 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N LYS H 53 " --> pdb=" O HIS H 68 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N HIS H 68 " --> pdb=" O LYS H 53 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'H' and resid 147 through 152 removed outlier: 3.917A pdb=" N THR H 150 " --> pdb=" O TYR H 167 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'H' and resid 179 through 189 removed outlier: 5.995A pdb=" N ASP H 180 " --> pdb=" O ARG H 203 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'K' and resid 73 through 78 Processing sheet with id=AD4, first strand: chain 'N' and resid 6 through 12 Processing sheet with id=AD5, first strand: chain 'R' and resid 35 through 55 removed outlier: 5.035A pdb=" N VAL R 36 " --> pdb=" O VAL R 77 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL R 77 " --> pdb=" O VAL R 36 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N GLY R 38 " --> pdb=" O ASP R 75 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ASP R 75 " --> pdb=" O GLY R 38 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N LYS R 71 " --> pdb=" O LEU R 42 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N THR R 44 " --> pdb=" O THR R 69 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N THR R 69 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N LYS R 46 " --> pdb=" O MET R 67 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N MET R 67 " --> pdb=" O LYS R 46 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL R 48 " --> pdb=" O PHE R 65 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N PHE R 65 " --> pdb=" O VAL R 48 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N THR R 50 " --> pdb=" O GLU R 63 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N GLU R 63 " --> pdb=" O THR R 50 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU R 52 " --> pdb=" O SER R 61 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N SER R 61 " --> pdb=" O LEU R 52 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ALA R 54 " --> pdb=" O LYS R 59 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N LYS R 59 " --> pdb=" O ALA R 54 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS R 11 " --> pdb=" O ASP R 97 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'R' and resid 35 through 55 removed outlier: 5.035A pdb=" N VAL R 36 " --> pdb=" O VAL R 77 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL R 77 " --> pdb=" O VAL R 36 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N GLY R 38 " --> pdb=" O ASP R 75 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ASP R 75 " --> pdb=" O GLY R 38 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N LYS R 71 " --> pdb=" O LEU R 42 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N THR R 44 " --> pdb=" O THR R 69 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N THR R 69 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N LYS R 46 " --> pdb=" O MET R 67 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N MET R 67 " --> pdb=" O LYS R 46 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL R 48 " --> pdb=" O PHE R 65 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N PHE R 65 " --> pdb=" O VAL R 48 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N THR R 50 " --> pdb=" O GLU R 63 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N GLU R 63 " --> pdb=" O THR R 50 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU R 52 " --> pdb=" O SER R 61 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N SER R 61 " --> pdb=" O LEU R 52 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ALA R 54 " --> pdb=" O LYS R 59 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N LYS R 59 " --> pdb=" O ALA R 54 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'a' and resid 31 through 33 removed outlier: 6.301A pdb=" N VAL a 31 " --> pdb=" O ALA a 50 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N TYR a 52 " --> pdb=" O VAL a 31 " (cutoff:3.500A) removed outlier: 7.926A pdb=" N THR a 33 " --> pdb=" O TYR a 52 " (cutoff:3.500A) 1115 hydrogen bonds defined for protein. 3192 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1048 hydrogen bonds 1666 hydrogen bond angles 0 basepair planarities 421 basepair parallelities 788 stacking parallelities Total time for adding SS restraints: 35.44 Time building geometry restraints manager: 11.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 9781 1.34 - 1.47: 23805 1.47 - 1.60: 19746 1.60 - 1.73: 2278 1.73 - 1.86: 133 Bond restraints: 55743 Sorted by residual: bond pdb=" CA SER F 12 " pdb=" CB SER F 12 " ideal model delta sigma weight residual 1.530 1.447 0.083 1.56e-02 4.11e+03 2.80e+01 bond pdb=" CA SER F 18 " pdb=" CB SER F 18 " ideal model delta sigma weight residual 1.529 1.455 0.074 1.43e-02 4.89e+03 2.71e+01 bond pdb=" O5' C A1081 " pdb=" C5' C A1081 " ideal model delta sigma weight residual 1.420 1.492 -0.072 1.50e-02 4.44e+03 2.32e+01 bond pdb=" CD ARG D 110 " pdb=" NE ARG D 110 " ideal model delta sigma weight residual 1.458 1.393 0.065 1.40e-02 5.10e+03 2.14e+01 bond pdb=" O3' C A 946 " pdb=" P A A 947 " ideal model delta sigma weight residual 1.607 1.675 -0.068 1.50e-02 4.44e+03 2.05e+01 ... (remaining 55738 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.91: 75639 2.91 - 5.81: 5855 5.81 - 8.72: 350 8.72 - 11.62: 21 11.62 - 14.53: 7 Bond angle restraints: 81872 Sorted by residual: angle pdb=" C HIS C 475 " pdb=" CA HIS C 475 " pdb=" CB HIS C 475 " ideal model delta sigma weight residual 110.62 125.15 -14.53 1.46e+00 4.69e-01 9.90e+01 angle pdb=" CA ASP F 95 " pdb=" CB ASP F 95 " pdb=" CG ASP F 95 " ideal model delta sigma weight residual 112.60 120.57 -7.97 1.00e+00 1.00e+00 6.35e+01 angle pdb=" CA HIS Q 49 " pdb=" CB HIS Q 49 " pdb=" CG HIS Q 49 " ideal model delta sigma weight residual 113.80 121.46 -7.66 1.00e+00 1.00e+00 5.87e+01 angle pdb=" O3' A B9002 " pdb=" P A B9003 " pdb=" O5' A B9003 " ideal model delta sigma weight residual 104.00 93.02 10.98 1.50e+00 4.44e-01 5.36e+01 angle pdb=" C PRO C 66 " pdb=" CA PRO C 66 " pdb=" CB PRO C 66 " ideal model delta sigma weight residual 111.56 123.52 -11.96 1.65e+00 3.67e-01 5.25e+01 ... (remaining 81867 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.95: 31974 35.95 - 71.91: 3039 71.91 - 107.86: 453 107.86 - 143.81: 27 143.81 - 179.77: 23 Dihedral angle restraints: 35516 sinusoidal: 27085 harmonic: 8431 Sorted by residual: dihedral pdb=" CA PRO D 130 " pdb=" C PRO D 130 " pdb=" N LYS D 131 " pdb=" CA LYS D 131 " ideal model delta harmonic sigma weight residual -180.00 -87.85 -92.15 0 5.00e+00 4.00e-02 3.40e+02 dihedral pdb=" C5' C A 980 " pdb=" C4' C A 980 " pdb=" C3' C A 980 " pdb=" O3' C A 980 " ideal model delta sinusoidal sigma weight residual 147.00 66.13 80.87 1 8.00e+00 1.56e-02 1.26e+02 dihedral pdb=" CA LYS P 45 " pdb=" C LYS P 45 " pdb=" N PRO P 46 " pdb=" CA PRO P 46 " ideal model delta harmonic sigma weight residual 180.00 129.86 50.14 0 5.00e+00 4.00e-02 1.01e+02 ... (remaining 35513 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.158: 8574 0.158 - 0.316: 1669 0.316 - 0.474: 28 0.474 - 0.632: 4 0.632 - 0.790: 2 Chirality restraints: 10277 Sorted by residual: chirality pdb=" CA LEU D 10 " pdb=" N LEU D 10 " pdb=" C LEU D 10 " pdb=" CB LEU D 10 " both_signs ideal model delta sigma weight residual False 2.51 1.72 0.79 2.00e-01 2.50e+01 1.56e+01 chirality pdb=" P A A 94 " pdb=" OP1 A A 94 " pdb=" OP2 A A 94 " pdb=" O5' A A 94 " both_signs ideal model delta sigma weight residual True 2.41 -3.06 -0.65 2.00e-01 2.50e+01 1.05e+01 chirality pdb=" P G A 8 " pdb=" OP1 G A 8 " pdb=" OP2 G A 8 " pdb=" O5' G A 8 " both_signs ideal model delta sigma weight residual True 2.41 -3.02 -0.61 2.00e-01 2.50e+01 9.28e+00 ... (remaining 10274 not shown) Planarity restraints: 5424 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG D 110 " -0.689 9.50e-02 1.11e+02 3.09e-01 5.98e+01 pdb=" NE ARG D 110 " 0.031 2.00e-02 2.50e+03 pdb=" CZ ARG D 110 " 0.032 2.00e-02 2.50e+03 pdb=" NH1 ARG D 110 " -0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG D 110 " -0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA MET C 69 " 0.035 2.00e-02 2.50e+03 6.90e-02 4.76e+01 pdb=" C MET C 69 " -0.119 2.00e-02 2.50e+03 pdb=" O MET C 69 " 0.043 2.00e-02 2.50e+03 pdb=" N ASN C 70 " 0.041 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP H 200 " -0.092 2.00e-02 2.50e+03 4.24e-02 4.49e+01 pdb=" CG TRP H 200 " 0.067 2.00e-02 2.50e+03 pdb=" CD1 TRP H 200 " 0.021 2.00e-02 2.50e+03 pdb=" CD2 TRP H 200 " 0.034 2.00e-02 2.50e+03 pdb=" NE1 TRP H 200 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP H 200 " -0.011 2.00e-02 2.50e+03 pdb=" CE3 TRP H 200 " 0.037 2.00e-02 2.50e+03 pdb=" CZ2 TRP H 200 " -0.037 2.00e-02 2.50e+03 pdb=" CZ3 TRP H 200 " 0.005 2.00e-02 2.50e+03 pdb=" CH2 TRP H 200 " -0.023 2.00e-02 2.50e+03 ... (remaining 5421 not shown) Histogram of nonbonded interaction distances: 2.18 - 2.73: 4859 2.73 - 3.27: 49609 3.27 - 3.81: 106942 3.81 - 4.36: 135685 4.36 - 4.90: 185963 Nonbonded interactions: 483058 Sorted by model distance: nonbonded pdb=" O PRO C 66 " pdb=" N MET C 69 " model vdw 2.182 3.120 nonbonded pdb=" O LEU F 89 " pdb=" N SER F 92 " model vdw 2.184 3.120 nonbonded pdb=" OE2 GLU R 63 " pdb=" OH TYR Y 49 " model vdw 2.189 3.040 nonbonded pdb=" O PRO C 66 " pdb=" N ASN C 70 " model vdw 2.200 3.120 nonbonded pdb=" O2' A A 703 " pdb=" O5' A A 704 " model vdw 2.255 3.040 ... (remaining 483053 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.030 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 1.660 Check model and map are aligned: 0.310 Set scattering table: 0.380 Process input model: 117.640 Find NCS groups from input model: 0.540 Set up NCS constraints: 0.190 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: 0.030 Load rotamer database and sin/cos tables:2.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 125.220 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7092 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.083 55743 Z= 0.607 Angle : 1.579 14.530 81872 Z= 0.990 Chirality : 0.112 0.790 10277 Planarity : 0.020 0.309 5424 Dihedral : 23.396 179.766 30066 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.73 % Allowed : 6.10 % Favored : 93.17 % Rotamer: Outliers : 4.35 % Allowed : 5.31 % Favored : 90.35 % Cbeta Deviations : 0.44 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 2.94 % Twisted General : 0.36 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.58 (0.13), residues: 2884 helix: -2.80 (0.11), residues: 1147 sheet: -2.27 (0.19), residues: 524 loop : -1.72 (0.16), residues: 1213 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.092 0.010 TRP H 200 HIS 0.021 0.005 HIS Q 49 PHE 0.053 0.008 PHE D 162 TYR 0.090 0.009 TYR U 56 ARG 0.042 0.004 ARG F 13 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 911 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 802 time to evaluate : 2.720 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: C 11 LEU cc_start: 0.4035 (OUTLIER) cc_final: 0.3777 (mt) REVERT: C 65 ILE cc_start: 0.1341 (OUTLIER) cc_final: 0.1135 (tt) REVERT: C 107 MET cc_start: 0.5023 (mtp) cc_final: 0.4239 (mmp) REVERT: C 139 ARG cc_start: 0.5171 (mtt180) cc_final: 0.4893 (mpt90) REVERT: C 171 LYS cc_start: 0.3658 (tttt) cc_final: 0.3055 (mmtt) REVERT: C 195 GLU cc_start: 0.4903 (mt-10) cc_final: 0.4670 (pt0) REVERT: C 197 GLU cc_start: 0.7417 (pt0) cc_final: 0.6820 (tm-30) REVERT: C 344 GLU cc_start: 0.4333 (tt0) cc_final: 0.4029 (tp30) REVERT: C 369 MET cc_start: 0.5895 (mmm) cc_final: 0.5559 (mmm) REVERT: C 377 ILE cc_start: 0.3915 (mt) cc_final: 0.3677 (mt) REVERT: C 395 MET cc_start: 0.4105 (ttp) cc_final: 0.3572 (ttt) REVERT: C 407 ARG cc_start: 0.6168 (ttt180) cc_final: 0.5753 (mtp180) REVERT: C 417 ASP cc_start: 0.5216 (t0) cc_final: 0.3910 (p0) REVERT: C 426 LEU cc_start: 0.5592 (mt) cc_final: 0.5281 (mp) REVERT: C 441 ARG cc_start: 0.5132 (mtm180) cc_final: 0.4776 (mtm-85) REVERT: C 449 GLU cc_start: 0.5874 (tt0) cc_final: 0.5574 (mm-30) REVERT: C 517 ARG cc_start: 0.4225 (ttm170) cc_final: 0.3981 (mmt-90) REVERT: C 529 MET cc_start: 0.6739 (ttm) cc_final: 0.6389 (ttm) REVERT: C 533 MET cc_start: 0.3669 (mmp) cc_final: 0.3363 (mmp) REVERT: C 551 GLU cc_start: 0.6061 (mt-10) cc_final: 0.5773 (tp30) REVERT: C 557 THR cc_start: 0.5738 (p) cc_final: 0.5304 (t) REVERT: C 638 VAL cc_start: 0.3655 (t) cc_final: 0.3331 (m) REVERT: C 651 ILE cc_start: 0.5956 (mt) cc_final: 0.5654 (mm) REVERT: C 710 MET cc_start: 0.1882 (mtp) cc_final: 0.1373 (mpp) REVERT: D 15 HIS cc_start: 0.6412 (OUTLIER) cc_final: 0.6146 (p90) REVERT: D 21 ARG cc_start: 0.4466 (mtp180) cc_final: 0.4013 (ttp-110) REVERT: D 27 MET cc_start: 0.5677 (mmm) cc_final: 0.5172 (mmm) REVERT: D 41 ILE cc_start: 0.6314 (mt) cc_final: 0.6112 (mt) REVERT: D 45 LYS cc_start: 0.6742 (mttt) cc_final: 0.6371 (tppt) REVERT: D 47 VAL cc_start: 0.7663 (t) cc_final: 0.7444 (m) REVERT: D 120 MET cc_start: 0.6077 (mtt) cc_final: 0.5753 (mtm) REVERT: D 155 LYS cc_start: 0.6959 (mttt) cc_final: 0.6753 (mmtm) REVERT: D 159 ASP cc_start: 0.5989 (m-30) cc_final: 0.5374 (t70) REVERT: D 170 ARG cc_start: 0.6779 (ptt180) cc_final: 0.6222 (mtt-85) REVERT: D 193 PRO cc_start: 0.7492 (Cg_endo) cc_final: 0.6980 (Cg_exo) REVERT: F 28 LYS cc_start: 0.6832 (mttt) cc_final: 0.6615 (tttm) REVERT: F 70 THR cc_start: 0.7436 (OUTLIER) cc_final: 0.7201 (m) REVERT: F 91 ASP cc_start: 0.8041 (t70) cc_final: 0.7769 (t0) REVERT: F 122 ASP cc_start: 0.5424 (m-30) cc_final: 0.4533 (t70) REVERT: F 127 ASP cc_start: 0.6373 (p0) cc_final: 0.5923 (p0) REVERT: F 150 ILE cc_start: 0.4706 (pt) cc_final: 0.4480 (pt) REVERT: G 12 GLU cc_start: 0.6734 (OUTLIER) cc_final: 0.6341 (mm-30) REVERT: G 13 GLU cc_start: 0.7582 (pt0) cc_final: 0.7341 (mp0) REVERT: G 19 ASN cc_start: 0.8084 (m-40) cc_final: 0.7847 (t0) REVERT: G 29 ARG cc_start: 0.7608 (mtt90) cc_final: 0.7024 (mtm180) REVERT: G 32 ARG cc_start: 0.7531 (mtt90) cc_final: 0.7282 (mmm-85) REVERT: G 43 ASN cc_start: 0.7465 (m-40) cc_final: 0.6856 (t0) REVERT: G 79 THR cc_start: 0.7612 (p) cc_final: 0.7374 (p) REVERT: G 88 ARG cc_start: 0.7382 (mtt-85) cc_final: 0.6009 (ttp-110) REVERT: G 142 GLN cc_start: 0.7047 (tp40) cc_final: 0.6697 (tm-30) REVERT: G 159 LYS cc_start: 0.7060 (mttm) cc_final: 0.6791 (mttt) REVERT: I 26 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7764 (pt0) REVERT: I 48 ASP cc_start: 0.8090 (t70) cc_final: 0.7600 (m-30) REVERT: I 53 GLU cc_start: 0.6851 (mp0) cc_final: 0.6611 (mm-30) REVERT: I 78 LYS cc_start: 0.7578 (ttmm) cc_final: 0.7311 (tttt) REVERT: I 116 LYS cc_start: 0.7007 (mttp) cc_final: 0.6700 (ttpt) REVERT: L 2 PRO cc_start: 0.8384 (OUTLIER) cc_final: 0.7884 (Cg_endo) REVERT: L 33 LYS cc_start: 0.6593 (mmmt) cc_final: 0.6088 (mttm) REVERT: L 40 SER cc_start: 0.8715 (OUTLIER) cc_final: 0.8292 (p) REVERT: L 53 MET cc_start: 0.6972 (mtp) cc_final: 0.6359 (mtp) REVERT: L 57 LYS cc_start: 0.6916 (pttm) cc_final: 0.6462 (tptt) REVERT: L 58 PRO cc_start: 0.5643 (OUTLIER) cc_final: 0.5187 (Cg_exo) REVERT: L 59 ASN cc_start: 0.5412 (m-40) cc_final: 0.5154 (m-40) REVERT: L 64 LYS cc_start: 0.7338 (mptt) cc_final: 0.6995 (mmtt) REVERT: L 79 TYR cc_start: 0.6851 (t80) cc_final: 0.6640 (t80) REVERT: L 89 GLU cc_start: 0.8320 (tt0) cc_final: 0.7789 (mp0) REVERT: L 102 ASP cc_start: 0.6830 (p0) cc_final: 0.6580 (p0) REVERT: O 6 GLU cc_start: 0.6412 (pp20) cc_final: 0.5690 (pt0) REVERT: O 11 LEU cc_start: 0.8564 (mt) cc_final: 0.8214 (mt) REVERT: O 15 PHE cc_start: 0.7133 (m-80) cc_final: 0.6211 (m-80) REVERT: O 48 LYS cc_start: 0.6043 (OUTLIER) cc_final: 0.5750 (tppt) REVERT: O 64 ARG cc_start: 0.7412 (ttm110) cc_final: 0.6830 (ttt90) REVERT: O 71 ARG cc_start: 0.7488 (ttp-110) cc_final: 0.7082 (ttm-80) REVERT: O 88 ARG cc_start: 0.5780 (OUTLIER) cc_final: 0.4806 (mpp-170) REVERT: P 35 GLU cc_start: 0.8394 (tp30) cc_final: 0.8084 (tp30) REVERT: P 48 GLU cc_start: 0.7429 (mt-10) cc_final: 0.7088 (mm-30) REVERT: P 50 LYS cc_start: 0.7658 (mtmt) cc_final: 0.7446 (ttpt) REVERT: P 53 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7069 (mp0) REVERT: P 61 GLN cc_start: 0.7947 (mt0) cc_final: 0.7407 (mm-40) REVERT: P 80 MET cc_start: 0.7128 (OUTLIER) cc_final: 0.6876 (mmm) REVERT: P 81 GLU cc_start: 0.8001 (tt0) cc_final: 0.7780 (tp30) REVERT: Q 6 GLN cc_start: 0.7472 (mp10) cc_final: 0.7039 (mp10) REVERT: Q 8 LYS cc_start: 0.7270 (mttm) cc_final: 0.6957 (mttp) REVERT: Q 10 TYR cc_start: 0.8103 (m-80) cc_final: 0.7820 (m-10) REVERT: Q 17 ASP cc_start: 0.6359 (p0) cc_final: 0.6117 (p0) REVERT: Q 28 GLU cc_start: 0.7630 (mt-10) cc_final: 0.7008 (tp30) REVERT: Q 50 ASP cc_start: 0.5975 (p0) cc_final: 0.5157 (t0) REVERT: Q 65 GLU cc_start: 0.6950 (OUTLIER) cc_final: 0.6709 (pt0) REVERT: Q 82 GLU cc_start: 0.8023 (tt0) cc_final: 0.7818 (tt0) REVERT: S 29 ARG cc_start: 0.6083 (mtt90) cc_final: 0.5694 (mtm110) REVERT: S 30 THR cc_start: 0.7542 (m) cc_final: 0.7305 (m) REVERT: S 34 GLN cc_start: 0.5704 (tp-100) cc_final: 0.5448 (mt0) REVERT: S 41 ASN cc_start: 0.7085 (t0) cc_final: 0.6867 (p0) REVERT: S 42 ASN cc_start: 0.7066 (m-40) cc_final: 0.6614 (t0) REVERT: S 59 ASP cc_start: 0.7999 (m-30) cc_final: 0.7520 (m-30) REVERT: T 5 GLU cc_start: 0.7747 (tt0) cc_final: 0.7328 (tm-30) REVERT: T 7 MET cc_start: 0.7890 (ttp) cc_final: 0.7374 (ttp) REVERT: T 46 ARG cc_start: 0.4041 (mtp85) cc_final: 0.3566 (mtp85) REVERT: T 77 ARG cc_start: 0.5372 (ttp80) cc_final: 0.5028 (mtm180) REVERT: T 78 LEU cc_start: 0.7144 (mt) cc_final: 0.6819 (mt) REVERT: T 80 LYS cc_start: 0.6218 (mtmt) cc_final: 0.6018 (tptm) REVERT: T 86 ILE cc_start: 0.5542 (pt) cc_final: 0.5309 (pt) REVERT: T 94 GLU cc_start: 0.6080 (OUTLIER) cc_final: 0.4863 (mm-30) REVERT: T 95 GLU cc_start: 0.4656 (OUTLIER) cc_final: 0.2438 (pm20) REVERT: U 25 HIS cc_start: 0.6939 (t70) cc_final: 0.6579 (t-170) REVERT: U 29 LYS cc_start: 0.6266 (mtmm) cc_final: 0.5643 (mttt) REVERT: U 44 ILE cc_start: 0.7825 (mt) cc_final: 0.7617 (mt) REVERT: U 48 ARG cc_start: 0.6293 (OUTLIER) cc_final: 0.5253 (ptp-170) REVERT: V 93 SER cc_start: 0.5148 (m) cc_final: 0.4912 (p) REVERT: V 107 LEU cc_start: 0.5446 (mt) cc_final: 0.5242 (mt) REVERT: H 35 ASP cc_start: 0.7301 (OUTLIER) cc_final: 0.6837 (m-30) REVERT: H 40 GLU cc_start: 0.5933 (tt0) cc_final: 0.5712 (tp30) REVERT: H 48 ASP cc_start: 0.6162 (OUTLIER) cc_final: 0.5834 (p0) REVERT: H 56 ILE cc_start: 0.6775 (mt) cc_final: 0.6370 (tt) REVERT: H 88 LYS cc_start: 0.6759 (mttt) cc_final: 0.6518 (pttm) REVERT: H 104 GLU cc_start: 0.5404 (tt0) cc_final: 0.5111 (pm20) REVERT: H 107 ARG cc_start: 0.6722 (mtt180) cc_final: 0.6504 (mtm180) REVERT: H 133 GLN cc_start: 0.5411 (mt0) cc_final: 0.5172 (mm-40) REVERT: H 140 THR cc_start: 0.7450 (m) cc_final: 0.7221 (p) REVERT: H 165 GLU cc_start: 0.5623 (mm-30) cc_final: 0.5340 (mm-30) REVERT: H 167 TYR cc_start: 0.4738 (m-80) cc_final: 0.4470 (m-80) REVERT: H 175 HIS cc_start: 0.6093 (m-70) cc_final: 0.5568 (p90) REVERT: H 180 ASP cc_start: 0.6023 (t0) cc_final: 0.5734 (t0) REVERT: H 189 ASP cc_start: 0.4414 (m-30) cc_final: 0.4133 (t0) REVERT: K 4 LYS cc_start: 0.4481 (OUTLIER) cc_final: 0.3995 (mmtt) REVERT: K 17 ILE cc_start: 0.5139 (tp) cc_final: 0.4903 (mm) REVERT: K 18 TYR cc_start: 0.5525 (m-80) cc_final: 0.5007 (m-80) REVERT: K 22 LEU cc_start: 0.7217 (mt) cc_final: 0.6861 (tp) REVERT: K 33 ASP cc_start: 0.8123 (m-30) cc_final: 0.7903 (m-30) REVERT: K 66 LEU cc_start: 0.7049 (mt) cc_final: 0.6783 (tp) REVERT: K 75 VAL cc_start: 0.5100 (OUTLIER) cc_final: 0.4730 (m) REVERT: K 78 ARG cc_start: 0.2358 (tpp-160) cc_final: 0.1609 (ttm170) REVERT: K 86 GLN cc_start: 0.5357 (mt0) cc_final: 0.5038 (mm110) REVERT: K 92 ARG cc_start: 0.5301 (mtp-110) cc_final: 0.5026 (mtm110) REVERT: K 93 PRO cc_start: 0.6180 (Cg_exo) cc_final: 0.5886 (Cg_endo) REVERT: K 113 GLU cc_start: 0.4202 (tp30) cc_final: 0.3739 (mm-30) REVERT: K 116 MET cc_start: 0.5909 (tpt) cc_final: 0.4688 (tpp) REVERT: K 119 ARG cc_start: 0.5636 (mtm-85) cc_final: 0.5426 (mtt90) REVERT: K 130 ASN cc_start: 0.5910 (t0) cc_final: 0.5623 (m110) REVERT: K 138 ARG cc_start: 0.4729 (tmm160) cc_final: 0.4473 (ppt90) REVERT: N 46 GLU cc_start: 0.6167 (tt0) cc_final: 0.5733 (tm-30) REVERT: N 68 HIS cc_start: 0.7285 (m-70) cc_final: 0.6777 (p-80) REVERT: R 7 ARG cc_start: 0.2710 (ttm170) cc_final: 0.2464 (mmt-90) REVERT: R 42 LEU cc_start: 0.7994 (mt) cc_final: 0.7735 (tp) REVERT: R 45 GLU cc_start: 0.6573 (mt-10) cc_final: 0.6220 (mm-30) REVERT: R 52 LEU cc_start: 0.8271 (mt) cc_final: 0.7970 (mp) REVERT: R 60 ASP cc_start: 0.7080 (OUTLIER) cc_final: 0.6514 (p0) REVERT: X 35 LYS cc_start: 0.5712 (tttt) cc_final: 0.5193 (tptp) REVERT: X 55 LYS cc_start: 0.5420 (mtpp) cc_final: 0.5177 (tppt) REVERT: Y 17 LYS cc_start: 0.7269 (tttt) cc_final: 0.6846 (tptt) REVERT: Y 20 GLU cc_start: 0.6538 (mt-10) cc_final: 0.6068 (tp30) REVERT: Y 23 ARG cc_start: 0.5976 (mtp85) cc_final: 0.5198 (mtm180) REVERT: Y 25 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7256 (mm-30) REVERT: Y 26 ARG cc_start: 0.7425 (ttt-90) cc_final: 0.7219 (ttt90) REVERT: a 6 LYS cc_start: 0.6363 (pttt) cc_final: 0.5725 (mmtp) REVERT: a 15 LEU cc_start: 0.6255 (tp) cc_final: 0.5655 (tp) REVERT: a 16 MET cc_start: 0.4902 (tpp) cc_final: 0.4589 (tpp) REVERT: a 34 TRP cc_start: 0.6394 (m-90) cc_final: 0.5980 (m-90) REVERT: a 58 VAL cc_start: 0.7173 (OUTLIER) cc_final: 0.6806 (p) REVERT: a 79 THR cc_start: 0.5673 (m) cc_final: 0.5241 (p) REVERT: a 81 LYS cc_start: 0.5180 (OUTLIER) cc_final: 0.4613 (mmtm) outliers start: 109 outliers final: 18 residues processed: 869 average time/residue: 0.6606 time to fit residues: 888.3518 Evaluate side-chains 497 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 456 time to evaluate : 2.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 65 ILE Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain D residue 15 HIS Chi-restraints excluded: chain F residue 70 THR Chi-restraints excluded: chain F residue 149 SER Chi-restraints excluded: chain G residue 12 GLU Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain I residue 68 GLN Chi-restraints excluded: chain I residue 70 ASN Chi-restraints excluded: chain I residue 77 LEU Chi-restraints excluded: chain L residue 2 PRO Chi-restraints excluded: chain L residue 40 SER Chi-restraints excluded: chain L residue 58 PRO Chi-restraints excluded: chain O residue 20 SER Chi-restraints excluded: chain O residue 48 LYS Chi-restraints excluded: chain O residue 88 ARG Chi-restraints excluded: chain P residue 24 ASP Chi-restraints excluded: chain P residue 53 GLU Chi-restraints excluded: chain P residue 80 MET Chi-restraints excluded: chain Q residue 7 ARG Chi-restraints excluded: chain Q residue 65 GLU Chi-restraints excluded: chain T residue 94 GLU Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 48 ARG Chi-restraints excluded: chain H residue 35 ASP Chi-restraints excluded: chain H residue 48 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain K residue 4 LYS Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain Y residue 30 PRO Chi-restraints excluded: chain Y residue 54 PRO Chi-restraints excluded: chain a residue 56 LYS Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 81 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 349 optimal weight: 0.9990 chunk 313 optimal weight: 0.9980 chunk 174 optimal weight: 0.9990 chunk 107 optimal weight: 9.9990 chunk 211 optimal weight: 1.9990 chunk 167 optimal weight: 4.9990 chunk 324 optimal weight: 7.9990 chunk 125 optimal weight: 10.0000 chunk 197 optimal weight: 0.9990 chunk 241 optimal weight: 0.7980 chunk 375 optimal weight: 7.9990 overall best weight: 0.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 125 GLN C 172 ASN C 292 HIS C 333 ASN ** D 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 77 GLN D 94 GLN I 18 ASN L 5 ASN O 18 HIS O 28 GLN O 40 ASN O 46 HIS O 72 ASN P 72 ASN S 20 HIS T 66 GLN H 99 HIS H 136 GLN N 5 GLN N 81 HIS R 56 HIS R 82 GLN X 104 ASN a 14 HIS a 57 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7026 moved from start: 0.2550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 55743 Z= 0.185 Angle : 0.717 24.528 81872 Z= 0.379 Chirality : 0.044 0.444 10277 Planarity : 0.005 0.076 5424 Dihedral : 23.969 179.939 24246 Min Nonbonded Distance : 2.237 Molprobity Statistics. All-atom Clashscore : 12.84 Ramachandran Plot: Outliers : 0.38 % Allowed : 2.46 % Favored : 97.16 % Rotamer: Outliers : 3.47 % Allowed : 11.41 % Favored : 85.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.79 (0.15), residues: 2884 helix: 0.28 (0.14), residues: 1165 sheet: -1.28 (0.21), residues: 503 loop : -0.83 (0.17), residues: 1216 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP H 200 HIS 0.009 0.001 HIS a 14 PHE 0.026 0.002 PHE C 39 TYR 0.025 0.002 TYR a 52 ARG 0.008 0.001 ARG Y 35 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 591 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 504 time to evaluate : 2.818 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 107 MET cc_start: 0.4799 (mtp) cc_final: 0.3766 (mmp) REVERT: C 139 ARG cc_start: 0.4911 (mtt180) cc_final: 0.4652 (mpt90) REVERT: C 153 VAL cc_start: 0.6729 (m) cc_final: 0.6329 (p) REVERT: C 171 LYS cc_start: 0.3271 (tttt) cc_final: 0.2894 (mmtt) REVERT: C 197 GLU cc_start: 0.7442 (pt0) cc_final: 0.6840 (tm-30) REVERT: C 417 ASP cc_start: 0.5535 (t0) cc_final: 0.4195 (p0) REVERT: C 461 GLU cc_start: 0.6615 (tp30) cc_final: 0.6375 (tp30) REVERT: C 464 HIS cc_start: 0.4888 (t70) cc_final: 0.4680 (t70) REVERT: C 503 ASN cc_start: 0.6290 (m-40) cc_final: 0.5808 (p0) REVERT: C 517 ARG cc_start: 0.4072 (ttm170) cc_final: 0.3794 (mmt-90) REVERT: C 551 GLU cc_start: 0.5824 (mt-10) cc_final: 0.5522 (tp30) REVERT: C 623 MET cc_start: 0.5028 (mmm) cc_final: 0.3522 (tpp) REVERT: C 638 VAL cc_start: 0.3456 (t) cc_final: 0.2584 (t) REVERT: C 710 MET cc_start: 0.1381 (mtp) cc_final: 0.0987 (mpp) REVERT: D 21 ARG cc_start: 0.4468 (mtp180) cc_final: 0.4127 (ttp-110) REVERT: D 45 LYS cc_start: 0.6680 (mttt) cc_final: 0.6382 (tppt) REVERT: D 159 ASP cc_start: 0.5853 (m-30) cc_final: 0.5206 (t70) REVERT: D 170 ARG cc_start: 0.6954 (ptt180) cc_final: 0.6383 (mtt-85) REVERT: D 193 PRO cc_start: 0.7301 (Cg_endo) cc_final: 0.7023 (Cg_exo) REVERT: F 101 LEU cc_start: 0.7687 (OUTLIER) cc_final: 0.7444 (tp) REVERT: F 109 GLN cc_start: 0.7403 (tt0) cc_final: 0.6975 (tp40) REVERT: F 122 ASP cc_start: 0.5531 (m-30) cc_final: 0.4482 (t70) REVERT: F 134 LYS cc_start: 0.7417 (mtmt) cc_final: 0.6806 (mmtt) REVERT: F 163 GLU cc_start: 0.7620 (mp0) cc_final: 0.7384 (mm-30) REVERT: F 188 GLU cc_start: 0.6412 (mp0) cc_final: 0.6175 (tp30) REVERT: G 12 GLU cc_start: 0.6689 (OUTLIER) cc_final: 0.6079 (mm-30) REVERT: G 39 VAL cc_start: 0.8747 (m) cc_final: 0.8417 (t) REVERT: G 43 ASN cc_start: 0.7130 (m-40) cc_final: 0.6739 (t0) REVERT: G 88 ARG cc_start: 0.6987 (mtt-85) cc_final: 0.5605 (ttp-110) REVERT: G 152 ASP cc_start: 0.6539 (m-30) cc_final: 0.6201 (p0) REVERT: I 26 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7619 (pt0) REVERT: I 51 PHE cc_start: 0.7993 (m-80) cc_final: 0.7469 (m-10) REVERT: I 53 GLU cc_start: 0.7030 (mp0) cc_final: 0.6771 (tp30) REVERT: I 68 GLN cc_start: 0.3586 (OUTLIER) cc_final: 0.3326 (mm-40) REVERT: I 70 ASN cc_start: 0.5972 (OUTLIER) cc_final: 0.5474 (t0) REVERT: I 71 GLU cc_start: 0.7369 (tt0) cc_final: 0.6831 (pt0) REVERT: I 78 LYS cc_start: 0.7274 (ttmm) cc_final: 0.7030 (tttt) REVERT: I 116 LYS cc_start: 0.6813 (mttp) cc_final: 0.6497 (ttpt) REVERT: L 17 GLU cc_start: 0.6877 (pt0) cc_final: 0.6429 (mt-10) REVERT: L 33 LYS cc_start: 0.6611 (mmmt) cc_final: 0.6193 (mttm) REVERT: L 34 GLU cc_start: 0.7888 (tp30) cc_final: 0.7449 (mt-10) REVERT: L 57 LYS cc_start: 0.6896 (pttm) cc_final: 0.6431 (tptt) REVERT: L 89 GLU cc_start: 0.8115 (tt0) cc_final: 0.7655 (mp0) REVERT: O 26 GLU cc_start: 0.8112 (mp0) cc_final: 0.7802 (mp0) REVERT: O 48 LYS cc_start: 0.6139 (OUTLIER) cc_final: 0.5729 (tppt) REVERT: O 64 ARG cc_start: 0.7752 (ttm110) cc_final: 0.6957 (ttt90) REVERT: O 71 ARG cc_start: 0.7193 (ttp-110) cc_final: 0.6722 (ttt90) REVERT: P 35 GLU cc_start: 0.8190 (tp30) cc_final: 0.7887 (tp30) REVERT: P 48 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7203 (mm-30) REVERT: P 50 LYS cc_start: 0.7709 (mtmt) cc_final: 0.7477 (ttpp) REVERT: P 53 GLU cc_start: 0.7637 (tt0) cc_final: 0.7069 (mp0) REVERT: P 61 GLN cc_start: 0.7781 (mt0) cc_final: 0.7250 (mm-40) REVERT: P 81 GLU cc_start: 0.7401 (tt0) cc_final: 0.7124 (tm-30) REVERT: Q 6 GLN cc_start: 0.7478 (mp10) cc_final: 0.7061 (mp10) REVERT: Q 20 ASP cc_start: 0.7260 (m-30) cc_final: 0.6855 (t0) REVERT: Q 50 ASP cc_start: 0.5560 (p0) cc_final: 0.4656 (t0) REVERT: S 34 GLN cc_start: 0.5673 (tp-100) cc_final: 0.5433 (mt0) REVERT: S 42 ASN cc_start: 0.6689 (m-40) cc_final: 0.6266 (t0) REVERT: S 59 ASP cc_start: 0.7932 (m-30) cc_final: 0.7520 (m-30) REVERT: S 69 LYS cc_start: 0.6330 (mtmm) cc_final: 0.5745 (mptt) REVERT: T 7 MET cc_start: 0.7885 (ttp) cc_final: 0.7646 (ttp) REVERT: T 51 GLU cc_start: 0.6420 (pm20) cc_final: 0.5703 (tp30) REVERT: T 60 TYR cc_start: 0.7042 (m-80) cc_final: 0.6823 (m-80) REVERT: T 94 GLU cc_start: 0.6088 (OUTLIER) cc_final: 0.4786 (tp30) REVERT: T 95 GLU cc_start: 0.4481 (OUTLIER) cc_final: 0.2382 (pm20) REVERT: U 31 VAL cc_start: 0.6335 (t) cc_final: 0.6072 (m) REVERT: U 45 LEU cc_start: 0.8141 (mt) cc_final: 0.7874 (mt) REVERT: U 48 ARG cc_start: 0.6100 (OUTLIER) cc_final: 0.4973 (ptp-170) REVERT: U 70 MET cc_start: 0.5659 (mmm) cc_final: 0.4809 (mmm) REVERT: V 89 LYS cc_start: 0.3970 (mttt) cc_final: 0.3406 (tmtt) REVERT: H 17 ASP cc_start: 0.7672 (m-30) cc_final: 0.6695 (p0) REVERT: H 18 TRP cc_start: 0.5845 (m-90) cc_final: 0.5209 (m-90) REVERT: H 35 ASP cc_start: 0.7086 (OUTLIER) cc_final: 0.6586 (m-30) REVERT: H 40 GLU cc_start: 0.5948 (tt0) cc_final: 0.5471 (tp30) REVERT: H 56 ILE cc_start: 0.6947 (mt) cc_final: 0.6418 (tt) REVERT: H 62 ARG cc_start: 0.5913 (mtt180) cc_final: 0.5438 (ptt-90) REVERT: H 104 GLU cc_start: 0.5582 (tt0) cc_final: 0.5271 (pm20) REVERT: H 115 VAL cc_start: 0.6103 (t) cc_final: 0.5816 (m) REVERT: H 131 ARG cc_start: 0.6357 (ttt180) cc_final: 0.5985 (tpp-160) REVERT: H 136 GLN cc_start: 0.5935 (mm110) cc_final: 0.5638 (mp10) REVERT: H 140 THR cc_start: 0.7227 (m) cc_final: 0.6904 (p) REVERT: H 175 HIS cc_start: 0.6195 (m-70) cc_final: 0.5799 (p-80) REVERT: H 180 ASP cc_start: 0.5878 (t0) cc_final: 0.5632 (t0) REVERT: H 189 ASP cc_start: 0.4538 (m-30) cc_final: 0.4167 (t0) REVERT: K 4 LYS cc_start: 0.4458 (OUTLIER) cc_final: 0.3991 (mmtt) REVERT: K 17 ILE cc_start: 0.5155 (tp) cc_final: 0.4833 (mm) REVERT: K 33 ASP cc_start: 0.8059 (m-30) cc_final: 0.7820 (m-30) REVERT: K 44 TYR cc_start: 0.5394 (m-10) cc_final: 0.4888 (m-10) REVERT: K 66 LEU cc_start: 0.6839 (mt) cc_final: 0.6604 (mt) REVERT: K 69 ILE cc_start: 0.6403 (mt) cc_final: 0.6193 (pt) REVERT: K 78 ARG cc_start: 0.1899 (tpp-160) cc_final: 0.1482 (ttp-170) REVERT: K 87 VAL cc_start: 0.3895 (t) cc_final: 0.3476 (p) REVERT: K 99 LEU cc_start: 0.6360 (OUTLIER) cc_final: 0.6139 (mm) REVERT: K 113 GLU cc_start: 0.5949 (tp30) cc_final: 0.5534 (tp30) REVERT: K 116 MET cc_start: 0.5648 (tpt) cc_final: 0.4750 (tpp) REVERT: K 119 ARG cc_start: 0.5585 (mtm-85) cc_final: 0.5373 (mtt90) REVERT: K 130 ASN cc_start: 0.5922 (t0) cc_final: 0.5234 (t0) REVERT: N 15 SER cc_start: 0.7855 (t) cc_final: 0.7561 (p) REVERT: N 46 GLU cc_start: 0.6084 (tt0) cc_final: 0.5674 (tm-30) REVERT: R 7 ARG cc_start: 0.2656 (ttm170) cc_final: 0.2401 (mmt180) REVERT: R 14 ASP cc_start: 0.6947 (OUTLIER) cc_final: 0.6303 (t70) REVERT: R 52 LEU cc_start: 0.8356 (mt) cc_final: 0.8088 (mp) REVERT: R 60 ASP cc_start: 0.7350 (OUTLIER) cc_final: 0.6671 (p0) REVERT: X 35 LYS cc_start: 0.5690 (tttt) cc_final: 0.5232 (tptp) REVERT: X 72 GLU cc_start: 0.6364 (tt0) cc_final: 0.5991 (mm-30) REVERT: Y 23 ARG cc_start: 0.5786 (mtp85) cc_final: 0.5178 (mtm180) REVERT: a 6 LYS cc_start: 0.6023 (pttt) cc_final: 0.5618 (mmtp) REVERT: a 15 LEU cc_start: 0.6339 (tp) cc_final: 0.5645 (tp) REVERT: a 16 MET cc_start: 0.5008 (tpp) cc_final: 0.4662 (tpp) REVERT: a 34 TRP cc_start: 0.6514 (m-90) cc_final: 0.5545 (m-90) REVERT: a 58 VAL cc_start: 0.6842 (OUTLIER) cc_final: 0.6593 (p) REVERT: a 79 THR cc_start: 0.5212 (m) cc_final: 0.4806 (p) REVERT: a 81 LYS cc_start: 0.5431 (OUTLIER) cc_final: 0.4766 (mmtm) outliers start: 87 outliers final: 36 residues processed: 568 average time/residue: 0.5871 time to fit residues: 535.0072 Evaluate side-chains 421 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 370 time to evaluate : 2.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 31 LEU Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 596 ILE Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain C residue 693 VAL Chi-restraints excluded: chain C residue 695 ASP Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 23 TRP Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 204 ASP Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain G residue 12 GLU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain I residue 12 THR Chi-restraints excluded: chain I residue 49 VAL Chi-restraints excluded: chain I residue 68 GLN Chi-restraints excluded: chain I residue 70 ASN Chi-restraints excluded: chain I residue 77 LEU Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 24 SER Chi-restraints excluded: chain O residue 45 THR Chi-restraints excluded: chain O residue 48 LYS Chi-restraints excluded: chain P residue 49 VAL Chi-restraints excluded: chain P residue 62 THR Chi-restraints excluded: chain P residue 75 SER Chi-restraints excluded: chain S residue 8 ILE Chi-restraints excluded: chain T residue 82 SER Chi-restraints excluded: chain T residue 94 GLU Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 48 ARG Chi-restraints excluded: chain H residue 35 ASP Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain K residue 4 LYS Chi-restraints excluded: chain K residue 99 LEU Chi-restraints excluded: chain N residue 12 ARG Chi-restraints excluded: chain N residue 36 SER Chi-restraints excluded: chain N residue 67 VAL Chi-restraints excluded: chain R residue 14 ASP Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain R residue 82 GLN Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 56 LYS Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 81 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 208 optimal weight: 0.6980 chunk 116 optimal weight: 10.0000 chunk 312 optimal weight: 1.9990 chunk 256 optimal weight: 5.9990 chunk 103 optimal weight: 10.0000 chunk 376 optimal weight: 1.9990 chunk 406 optimal weight: 0.9980 chunk 335 optimal weight: 7.9990 chunk 373 optimal weight: 6.9990 chunk 128 optimal weight: 20.0000 chunk 302 optimal weight: 9.9990 overall best weight: 2.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 15 HIS F 115 ASN O 28 GLN ** Q 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 33 ASN V 42 ASN K 64 GLN K 86 GLN R 82 GLN Y 19 GLN a 23 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7057 moved from start: 0.3278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 55743 Z= 0.202 Angle : 0.652 10.015 81872 Z= 0.344 Chirality : 0.041 0.437 10277 Planarity : 0.005 0.065 5424 Dihedral : 23.865 179.804 24197 Min Nonbonded Distance : 2.295 Molprobity Statistics. All-atom Clashscore : 11.38 Ramachandran Plot: Outliers : 0.28 % Allowed : 2.91 % Favored : 96.81 % Rotamer: Outliers : 3.55 % Allowed : 13.36 % Favored : 83.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.07 % 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: -0.01 (0.15), residues: 2884 helix: 1.04 (0.15), residues: 1174 sheet: -0.82 (0.22), residues: 515 loop : -0.57 (0.18), residues: 1195 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP H 200 HIS 0.009 0.001 HIS S 20 PHE 0.032 0.002 PHE C 463 TYR 0.017 0.002 TYR O 78 ARG 0.008 0.001 ARG C 307 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 503 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 414 time to evaluate : 2.723 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 107 MET cc_start: 0.4441 (mtp) cc_final: 0.3509 (mmp) REVERT: C 139 ARG cc_start: 0.5128 (mtt180) cc_final: 0.4818 (mpt90) REVERT: C 153 VAL cc_start: 0.6530 (m) cc_final: 0.6162 (p) REVERT: C 171 LYS cc_start: 0.3521 (tttt) cc_final: 0.3056 (mmtt) REVERT: C 197 GLU cc_start: 0.7418 (pt0) cc_final: 0.6788 (mm-30) REVERT: C 417 ASP cc_start: 0.5368 (t0) cc_final: 0.4003 (p0) REVERT: C 517 ARG cc_start: 0.4344 (ttm170) cc_final: 0.3891 (mmt-90) REVERT: C 551 GLU cc_start: 0.5769 (mt-10) cc_final: 0.5426 (tp30) REVERT: C 623 MET cc_start: 0.5012 (mmm) cc_final: 0.3542 (tpp) REVERT: C 650 THR cc_start: 0.7141 (p) cc_final: 0.6477 (t) REVERT: C 710 MET cc_start: 0.1032 (mtp) cc_final: 0.0615 (mpp) REVERT: D 21 ARG cc_start: 0.4549 (mtp180) cc_final: 0.4208 (ttp-110) REVERT: D 45 LYS cc_start: 0.6908 (mttt) cc_final: 0.6513 (tppt) REVERT: D 134 VAL cc_start: 0.6626 (OUTLIER) cc_final: 0.6381 (p) REVERT: D 159 ASP cc_start: 0.5728 (m-30) cc_final: 0.5100 (t70) REVERT: D 170 ARG cc_start: 0.6954 (ptt180) cc_final: 0.6227 (mtt-85) REVERT: F 101 LEU cc_start: 0.7633 (OUTLIER) cc_final: 0.7325 (tp) REVERT: F 122 ASP cc_start: 0.5621 (m-30) cc_final: 0.5091 (m-30) REVERT: G 12 GLU cc_start: 0.6468 (OUTLIER) cc_final: 0.6156 (mm-30) REVERT: G 43 ASN cc_start: 0.6917 (m-40) cc_final: 0.6560 (t0) REVERT: G 88 ARG cc_start: 0.7028 (mtt-85) cc_final: 0.5695 (ttp-110) REVERT: I 26 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7599 (pt0) REVERT: I 51 PHE cc_start: 0.8009 (m-80) cc_final: 0.7407 (m-10) REVERT: I 68 GLN cc_start: 0.3054 (OUTLIER) cc_final: 0.2832 (mm-40) REVERT: I 70 ASN cc_start: 0.6053 (OUTLIER) cc_final: 0.5820 (t0) REVERT: I 71 GLU cc_start: 0.7293 (tt0) cc_final: 0.6723 (pt0) REVERT: I 116 LYS cc_start: 0.6635 (mttp) cc_final: 0.6329 (ttpt) REVERT: L 17 GLU cc_start: 0.6825 (pt0) cc_final: 0.6405 (mt-10) REVERT: L 33 LYS cc_start: 0.6594 (mmmt) cc_final: 0.6182 (mttm) REVERT: L 34 GLU cc_start: 0.8026 (tp30) cc_final: 0.7574 (mt-10) REVERT: L 57 LYS cc_start: 0.6958 (pttm) cc_final: 0.6493 (tptt) REVERT: L 89 GLU cc_start: 0.7970 (tt0) cc_final: 0.7520 (mp0) REVERT: O 26 GLU cc_start: 0.8124 (mp0) cc_final: 0.7921 (mp0) REVERT: O 48 LYS cc_start: 0.5956 (OUTLIER) cc_final: 0.5619 (tppt) REVERT: O 64 ARG cc_start: 0.7649 (ttm110) cc_final: 0.6891 (ttt90) REVERT: O 71 ARG cc_start: 0.7173 (ttp-110) cc_final: 0.6465 (ttt90) REVERT: P 35 GLU cc_start: 0.8217 (tp30) cc_final: 0.7932 (tp30) REVERT: P 48 GLU cc_start: 0.7460 (mt-10) cc_final: 0.7156 (mm-30) REVERT: P 50 LYS cc_start: 0.7743 (mtmt) cc_final: 0.7469 (ttpt) REVERT: P 53 GLU cc_start: 0.7638 (tt0) cc_final: 0.7103 (mp0) REVERT: P 61 GLN cc_start: 0.7776 (mt0) cc_final: 0.7278 (mm-40) REVERT: P 81 GLU cc_start: 0.7377 (tt0) cc_final: 0.7108 (tm-30) REVERT: Q 6 GLN cc_start: 0.7535 (mp10) cc_final: 0.7184 (mp10) REVERT: Q 10 TYR cc_start: 0.8024 (m-10) cc_final: 0.7778 (m-10) REVERT: Q 20 ASP cc_start: 0.7257 (m-30) cc_final: 0.6863 (t0) REVERT: Q 50 ASP cc_start: 0.5466 (p0) cc_final: 0.4552 (t0) REVERT: S 34 GLN cc_start: 0.5746 (tp-100) cc_final: 0.5526 (mt0) REVERT: S 42 ASN cc_start: 0.6690 (m-40) cc_final: 0.6303 (t0) REVERT: S 53 GLU cc_start: 0.6993 (mm-30) cc_final: 0.6420 (tm-30) REVERT: S 59 ASP cc_start: 0.7946 (m-30) cc_final: 0.7667 (m-30) REVERT: S 69 LYS cc_start: 0.6317 (mtmm) cc_final: 0.5712 (mptt) REVERT: T 46 ARG cc_start: 0.3786 (mtp85) cc_final: 0.3501 (mtp85) REVERT: T 51 GLU cc_start: 0.6599 (pm20) cc_final: 0.5875 (tp30) REVERT: T 60 TYR cc_start: 0.6935 (m-80) cc_final: 0.6734 (m-80) REVERT: T 72 VAL cc_start: 0.5926 (t) cc_final: 0.5712 (m) REVERT: T 94 GLU cc_start: 0.5920 (OUTLIER) cc_final: 0.4387 (tp30) REVERT: T 95 GLU cc_start: 0.4387 (OUTLIER) cc_final: 0.2136 (pm20) REVERT: U 48 ARG cc_start: 0.6072 (OUTLIER) cc_final: 0.4946 (ptp-170) REVERT: U 69 GLN cc_start: 0.6294 (tt0) cc_final: 0.6018 (mm110) REVERT: V 89 LYS cc_start: 0.3884 (mttt) cc_final: 0.3330 (tmtt) REVERT: H 18 TRP cc_start: 0.6073 (m-90) cc_final: 0.5441 (m-90) REVERT: H 35 ASP cc_start: 0.7079 (m-30) cc_final: 0.6631 (m-30) REVERT: H 40 GLU cc_start: 0.6050 (tt0) cc_final: 0.5622 (tp30) REVERT: H 56 ILE cc_start: 0.6604 (mt) cc_final: 0.6037 (tt) REVERT: H 62 ARG cc_start: 0.6041 (mtt180) cc_final: 0.5603 (ptt-90) REVERT: H 104 GLU cc_start: 0.5430 (tt0) cc_final: 0.5072 (pm20) REVERT: H 115 VAL cc_start: 0.6020 (t) cc_final: 0.5783 (m) REVERT: H 131 ARG cc_start: 0.6422 (ttt180) cc_final: 0.5986 (tpp-160) REVERT: H 141 MET cc_start: 0.5053 (mmm) cc_final: 0.4748 (mmm) REVERT: K 4 LYS cc_start: 0.4585 (OUTLIER) cc_final: 0.4229 (mmtt) REVERT: K 44 TYR cc_start: 0.5242 (m-10) cc_final: 0.4800 (m-10) REVERT: K 66 LEU cc_start: 0.6772 (mt) cc_final: 0.6502 (mt) REVERT: K 69 ILE cc_start: 0.6298 (mt) cc_final: 0.6050 (pt) REVERT: K 78 ARG cc_start: 0.2160 (tpp-160) cc_final: 0.1436 (ttm170) REVERT: K 99 LEU cc_start: 0.6352 (OUTLIER) cc_final: 0.6134 (mm) REVERT: K 116 MET cc_start: 0.5550 (tpt) cc_final: 0.4971 (tpp) REVERT: K 130 ASN cc_start: 0.5839 (t0) cc_final: 0.5580 (m-40) REVERT: N 12 ARG cc_start: 0.7205 (OUTLIER) cc_final: 0.5610 (ttp-170) REVERT: N 15 SER cc_start: 0.7900 (t) cc_final: 0.7585 (p) REVERT: N 46 GLU cc_start: 0.6184 (tt0) cc_final: 0.5868 (tm-30) REVERT: R 6 ILE cc_start: 0.5005 (mt) cc_final: 0.4378 (mp) REVERT: R 7 ARG cc_start: 0.2940 (ttm170) cc_final: 0.2738 (mmt-90) REVERT: R 52 LEU cc_start: 0.8362 (mp) cc_final: 0.8113 (mp) REVERT: R 60 ASP cc_start: 0.7670 (OUTLIER) cc_final: 0.6992 (p0) REVERT: R 88 MET cc_start: 0.4067 (mpp) cc_final: 0.3156 (ppp) REVERT: X 35 LYS cc_start: 0.5590 (tttt) cc_final: 0.5100 (tptp) REVERT: X 72 GLU cc_start: 0.6506 (tt0) cc_final: 0.6190 (mm-30) REVERT: Y 17 LYS cc_start: 0.7116 (tttt) cc_final: 0.6857 (tppt) REVERT: Y 23 ARG cc_start: 0.5829 (mtp85) cc_final: 0.5236 (mtm180) REVERT: a 6 LYS cc_start: 0.6088 (pttt) cc_final: 0.5727 (mmtp) REVERT: a 15 LEU cc_start: 0.6413 (tp) cc_final: 0.5798 (tp) REVERT: a 34 TRP cc_start: 0.6673 (m-90) cc_final: 0.5648 (m-90) REVERT: a 73 GLU cc_start: 0.6749 (mt-10) cc_final: 0.6540 (tp30) REVERT: a 79 THR cc_start: 0.5201 (m) cc_final: 0.4823 (p) REVERT: a 81 LYS cc_start: 0.5618 (OUTLIER) cc_final: 0.4949 (mmtm) outliers start: 89 outliers final: 48 residues processed: 484 average time/residue: 0.5588 time to fit residues: 444.3458 Evaluate side-chains 413 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 351 time to evaluate : 2.706 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 154 ILE Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 379 VAL Chi-restraints excluded: chain C residue 438 ILE Chi-restraints excluded: chain C residue 541 GLN Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 596 ILE Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain D residue 15 HIS Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 204 ASP Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 144 LYS Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain G residue 12 GLU Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 79 THR Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain I residue 12 THR Chi-restraints excluded: chain I residue 49 VAL Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 68 GLN Chi-restraints excluded: chain I residue 70 ASN Chi-restraints excluded: chain I residue 77 LEU Chi-restraints excluded: chain I residue 91 SER Chi-restraints excluded: chain L residue 36 THR Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain O residue 24 SER Chi-restraints excluded: chain O residue 45 THR Chi-restraints excluded: chain O residue 48 LYS Chi-restraints excluded: chain P residue 49 VAL Chi-restraints excluded: chain P residue 62 THR Chi-restraints excluded: chain Q residue 29 THR Chi-restraints excluded: chain T residue 82 SER Chi-restraints excluded: chain T residue 94 GLU Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 24 THR Chi-restraints excluded: chain U residue 48 ARG Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain K residue 4 LYS Chi-restraints excluded: chain K residue 99 LEU Chi-restraints excluded: chain N residue 12 ARG Chi-restraints excluded: chain N residue 36 SER Chi-restraints excluded: chain N residue 67 VAL Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain X residue 102 SER Chi-restraints excluded: chain Y residue 18 VAL Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain a residue 56 LYS Chi-restraints excluded: chain a residue 81 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 372 optimal weight: 6.9990 chunk 283 optimal weight: 4.9990 chunk 195 optimal weight: 9.9990 chunk 41 optimal weight: 10.0000 chunk 179 optimal weight: 5.9990 chunk 252 optimal weight: 7.9990 chunk 377 optimal weight: 9.9990 chunk 400 optimal weight: 6.9990 chunk 197 optimal weight: 1.9990 chunk 358 optimal weight: 20.0000 chunk 107 optimal weight: 10.0000 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 217 HIS C 462 HIS ** C 464 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 70 ASN O 28 GLN O 40 ASN ** O 46 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 69 GLN V 66 GLN H 175 HIS K 40 GLN X 104 ASN a 69 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7090 moved from start: 0.4294 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.067 55743 Z= 0.360 Angle : 0.827 9.493 81872 Z= 0.422 Chirality : 0.048 0.432 10277 Planarity : 0.007 0.101 5424 Dihedral : 24.266 179.144 24193 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 13.74 Ramachandran Plot: Outliers : 0.28 % Allowed : 3.88 % Favored : 95.84 % Rotamer: Outliers : 4.83 % Allowed : 15.20 % Favored : 79.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.07 % 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: -0.57 (0.15), residues: 2884 helix: 0.31 (0.14), residues: 1171 sheet: -0.79 (0.22), residues: 507 loop : -0.73 (0.18), residues: 1206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP H 200 HIS 0.075 0.003 HIS D 15 PHE 0.027 0.003 PHE D 32 TYR 0.026 0.003 TYR F 99 ARG 0.015 0.001 ARG D 110 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 505 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 121 poor density : 384 time to evaluate : 2.697 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 107 MET cc_start: 0.4131 (mtp) cc_final: 0.3911 (mtm) REVERT: C 232 GLN cc_start: 0.4715 (tt0) cc_final: 0.3538 (mm-40) REVERT: C 503 ASN cc_start: 0.6595 (m-40) cc_final: 0.6273 (p0) REVERT: C 551 GLU cc_start: 0.5808 (mt-10) cc_final: 0.5526 (tp30) REVERT: C 598 GLU cc_start: 0.5826 (tt0) cc_final: 0.5255 (tp30) REVERT: C 623 MET cc_start: 0.4802 (mmm) cc_final: 0.3382 (tpp) REVERT: C 666 ARG cc_start: 0.3892 (ttt180) cc_final: 0.2980 (mtm180) REVERT: C 710 MET cc_start: 0.0877 (mtp) cc_final: 0.0534 (mpp) REVERT: D 21 ARG cc_start: 0.4707 (mtp180) cc_final: 0.4175 (ptt90) REVERT: D 45 LYS cc_start: 0.6876 (mttt) cc_final: 0.6419 (tppt) REVERT: D 136 GLN cc_start: 0.5539 (pt0) cc_final: 0.5275 (tt0) REVERT: D 159 ASP cc_start: 0.5820 (m-30) cc_final: 0.5129 (t0) REVERT: D 170 ARG cc_start: 0.7020 (ptt180) cc_final: 0.6204 (mtt-85) REVERT: F 152 LYS cc_start: 0.6374 (mtpp) cc_final: 0.6105 (mmtt) REVERT: G 43 ASN cc_start: 0.7263 (m-40) cc_final: 0.6717 (t0) REVERT: G 88 ARG cc_start: 0.7210 (mtt-85) cc_final: 0.5935 (ttp-110) REVERT: I 26 GLU cc_start: 0.8055 (mt-10) cc_final: 0.7657 (pt0) REVERT: I 71 GLU cc_start: 0.7401 (tt0) cc_final: 0.6901 (pt0) REVERT: L 18 ASN cc_start: 0.7496 (m-40) cc_final: 0.6810 (t0) REVERT: L 33 LYS cc_start: 0.6716 (mmmt) cc_final: 0.6167 (mttm) REVERT: L 34 GLU cc_start: 0.8072 (tp30) cc_final: 0.7661 (mt-10) REVERT: L 57 LYS cc_start: 0.7402 (pttm) cc_final: 0.7019 (tptt) REVERT: L 89 GLU cc_start: 0.7892 (tt0) cc_final: 0.7070 (mp0) REVERT: O 64 ARG cc_start: 0.7796 (ttm110) cc_final: 0.6922 (tpt170) REVERT: O 71 ARG cc_start: 0.7236 (ttp-110) cc_final: 0.6692 (ttt90) REVERT: O 88 ARG cc_start: 0.5431 (mmp80) cc_final: 0.4882 (mpp-170) REVERT: P 35 GLU cc_start: 0.8192 (tp30) cc_final: 0.7980 (tp30) REVERT: P 48 GLU cc_start: 0.7298 (mt-10) cc_final: 0.7078 (mm-30) REVERT: P 50 LYS cc_start: 0.8203 (mtmt) cc_final: 0.7972 (mmmt) REVERT: P 53 GLU cc_start: 0.7513 (tt0) cc_final: 0.6993 (mp0) REVERT: Q 6 GLN cc_start: 0.7514 (mp10) cc_final: 0.7055 (mp10) REVERT: Q 50 ASP cc_start: 0.5220 (p0) cc_final: 0.4480 (t0) REVERT: Q 57 ILE cc_start: 0.6613 (OUTLIER) cc_final: 0.6211 (mt) REVERT: S 34 GLN cc_start: 0.5875 (tp-100) cc_final: 0.5520 (mt0) REVERT: S 42 ASN cc_start: 0.6551 (m-40) cc_final: 0.6250 (t0) REVERT: S 53 GLU cc_start: 0.7215 (mm-30) cc_final: 0.6785 (tm-30) REVERT: S 56 LYS cc_start: 0.6135 (OUTLIER) cc_final: 0.5932 (ttpp) REVERT: T 7 MET cc_start: 0.7700 (ttp) cc_final: 0.7261 (ttp) REVERT: T 46 ARG cc_start: 0.3997 (mtp85) cc_final: 0.3776 (mtp85) REVERT: T 51 GLU cc_start: 0.6725 (pm20) cc_final: 0.5967 (tp30) REVERT: T 72 VAL cc_start: 0.5926 (t) cc_final: 0.5613 (m) REVERT: T 94 GLU cc_start: 0.5135 (mt-10) cc_final: 0.4200 (pt0) REVERT: T 95 GLU cc_start: 0.4431 (OUTLIER) cc_final: 0.2699 (pm20) REVERT: U 48 ARG cc_start: 0.5667 (OUTLIER) cc_final: 0.4321 (ptp-170) REVERT: H 18 TRP cc_start: 0.6247 (m-90) cc_final: 0.5365 (m-90) REVERT: H 35 ASP cc_start: 0.7148 (m-30) cc_final: 0.6704 (m-30) REVERT: H 40 GLU cc_start: 0.5982 (tt0) cc_final: 0.5562 (tp30) REVERT: H 62 ARG cc_start: 0.6149 (mtt180) cc_final: 0.5608 (ptt-90) REVERT: H 104 GLU cc_start: 0.5064 (tt0) cc_final: 0.4712 (pm20) REVERT: H 131 ARG cc_start: 0.6384 (ttt180) cc_final: 0.5807 (tpp-160) REVERT: H 163 ARG cc_start: 0.5661 (ptt90) cc_final: 0.5373 (ptt-90) REVERT: K 44 TYR cc_start: 0.5025 (m-10) cc_final: 0.4511 (m-10) REVERT: K 69 ILE cc_start: 0.6322 (mt) cc_final: 0.6093 (pt) REVERT: K 78 ARG cc_start: 0.2779 (tpp-160) cc_final: 0.1793 (ttp-170) REVERT: K 99 LEU cc_start: 0.6208 (OUTLIER) cc_final: 0.5993 (mm) REVERT: K 116 MET cc_start: 0.5655 (tpt) cc_final: 0.4799 (tpp) REVERT: N 12 ARG cc_start: 0.7236 (OUTLIER) cc_final: 0.5978 (ttp-170) REVERT: R 6 ILE cc_start: 0.5593 (mt) cc_final: 0.4969 (mp) REVERT: R 56 HIS cc_start: 0.5929 (m-70) cc_final: 0.5636 (m-70) REVERT: R 88 MET cc_start: 0.4124 (mpp) cc_final: 0.2992 (ppp) REVERT: X 16 VAL cc_start: 0.5388 (m) cc_final: 0.5161 (t) REVERT: X 35 LYS cc_start: 0.5524 (tttt) cc_final: 0.5117 (tptp) REVERT: X 71 ARG cc_start: 0.5707 (mtm110) cc_final: 0.5348 (ttp-110) REVERT: Y 23 ARG cc_start: 0.6060 (mtp85) cc_final: 0.5427 (mtm180) REVERT: a 6 LYS cc_start: 0.6058 (pttt) cc_final: 0.5659 (mmtp) REVERT: a 7 LYS cc_start: 0.6599 (mttm) cc_final: 0.5359 (pttm) REVERT: a 12 ASP cc_start: 0.3838 (OUTLIER) cc_final: 0.3379 (m-30) REVERT: a 15 LEU cc_start: 0.6385 (tp) cc_final: 0.5779 (tp) REVERT: a 73 GLU cc_start: 0.6777 (mt-10) cc_final: 0.6570 (tp30) REVERT: a 79 THR cc_start: 0.4600 (m) cc_final: 0.4290 (p) REVERT: a 81 LYS cc_start: 0.6087 (OUTLIER) cc_final: 0.5484 (mmtm) outliers start: 121 outliers final: 76 residues processed: 483 average time/residue: 0.5733 time to fit residues: 448.9073 Evaluate side-chains 413 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 329 time to evaluate : 2.665 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 31 LEU Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 154 ILE Chi-restraints excluded: chain C residue 207 ASP Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 370 THR Chi-restraints excluded: chain C residue 379 VAL Chi-restraints excluded: chain C residue 541 GLN Chi-restraints excluded: chain C residue 560 ILE Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 596 ILE Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain C residue 699 ASP Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 66 LYS Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 204 ASP Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain F residue 144 LYS Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain G residue 5 ASP Chi-restraints excluded: chain G residue 12 GLU Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 151 GLU Chi-restraints excluded: chain I residue 12 THR Chi-restraints excluded: chain I residue 49 VAL Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 77 LEU Chi-restraints excluded: chain I residue 91 SER Chi-restraints excluded: chain L residue 36 THR Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 45 THR Chi-restraints excluded: chain O residue 48 LYS Chi-restraints excluded: chain O residue 68 THR Chi-restraints excluded: chain P residue 8 LYS Chi-restraints excluded: chain P residue 24 ASP Chi-restraints excluded: chain P residue 49 VAL Chi-restraints excluded: chain P residue 62 THR Chi-restraints excluded: chain Q residue 23 ILE Chi-restraints excluded: chain Q residue 29 THR Chi-restraints excluded: chain Q residue 31 LYS Chi-restraints excluded: chain Q residue 57 ILE Chi-restraints excluded: chain S residue 56 LYS Chi-restraints excluded: chain S residue 82 LYS Chi-restraints excluded: chain T residue 1 MET Chi-restraints excluded: chain T residue 22 VAL Chi-restraints excluded: chain T residue 82 SER Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 24 THR Chi-restraints excluded: chain U residue 48 ARG Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain K residue 27 ILE Chi-restraints excluded: chain K residue 98 THR Chi-restraints excluded: chain K residue 99 LEU Chi-restraints excluded: chain K residue 117 GLU Chi-restraints excluded: chain N residue 12 ARG Chi-restraints excluded: chain N residue 36 SER Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 97 THR Chi-restraints excluded: chain N residue 110 MET Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 77 VAL Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain X residue 102 SER Chi-restraints excluded: chain Y residue 18 VAL Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain a residue 12 ASP Chi-restraints excluded: chain a residue 39 THR Chi-restraints excluded: chain a residue 56 LYS Chi-restraints excluded: chain a residue 81 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 333 optimal weight: 9.9990 chunk 227 optimal weight: 8.9990 chunk 5 optimal weight: 10.0000 chunk 297 optimal weight: 0.9980 chunk 165 optimal weight: 1.9990 chunk 341 optimal weight: 8.9990 chunk 276 optimal weight: 2.9990 chunk 0 optimal weight: 8.9990 chunk 204 optimal weight: 9.9990 chunk 359 optimal weight: 1.9990 chunk 100 optimal weight: 10.0000 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 206 ASN C 462 HIS ** C 464 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 18 HIS L 35 HIS O 13 ASN O 28 GLN X 32 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7064 moved from start: 0.4649 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 55743 Z= 0.236 Angle : 0.668 8.903 81872 Z= 0.346 Chirality : 0.041 0.360 10277 Planarity : 0.005 0.079 5424 Dihedral : 24.100 179.052 24179 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 11.90 Ramachandran Plot: Outliers : 0.24 % Allowed : 3.16 % Favored : 96.60 % Rotamer: Outliers : 3.87 % Allowed : 17.67 % Favored : 78.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.07 % 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: -0.20 (0.15), residues: 2884 helix: 0.73 (0.15), residues: 1167 sheet: -0.69 (0.22), residues: 499 loop : -0.63 (0.18), residues: 1218 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP H 200 HIS 0.010 0.001 HIS C 462 PHE 0.021 0.002 PHE a 74 TYR 0.022 0.002 TYR C 293 ARG 0.011 0.001 ARG D 110 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 473 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 376 time to evaluate : 2.686 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 107 MET cc_start: 0.4395 (mtp) cc_final: 0.3804 (mtm) REVERT: C 232 GLN cc_start: 0.4524 (tt0) cc_final: 0.3566 (mp10) REVERT: C 245 LEU cc_start: 0.3786 (OUTLIER) cc_final: 0.3216 (mt) REVERT: C 396 PHE cc_start: 0.4555 (m-10) cc_final: 0.4279 (m-80) REVERT: C 503 ASN cc_start: 0.6540 (m-40) cc_final: 0.6230 (p0) REVERT: C 507 ARG cc_start: 0.5413 (tpp80) cc_final: 0.5103 (ptm160) REVERT: C 551 GLU cc_start: 0.5749 (mt-10) cc_final: 0.5412 (tp30) REVERT: C 598 GLU cc_start: 0.5806 (tt0) cc_final: 0.5229 (tp30) REVERT: C 623 MET cc_start: 0.4873 (mmm) cc_final: 0.3404 (tpp) REVERT: C 666 ARG cc_start: 0.3801 (ttt180) cc_final: 0.2892 (mtm180) REVERT: C 705 PHE cc_start: 0.5303 (m-80) cc_final: 0.5039 (m-80) REVERT: C 710 MET cc_start: 0.0907 (mtp) cc_final: 0.0354 (mpp) REVERT: D 21 ARG cc_start: 0.4420 (mtp180) cc_final: 0.3923 (ttp-110) REVERT: D 45 LYS cc_start: 0.6841 (mttt) cc_final: 0.6412 (tppt) REVERT: D 136 GLN cc_start: 0.5621 (pt0) cc_final: 0.5309 (tt0) REVERT: D 159 ASP cc_start: 0.5875 (m-30) cc_final: 0.5213 (t0) REVERT: D 170 ARG cc_start: 0.6910 (ptt180) cc_final: 0.6158 (mtt-85) REVERT: G 43 ASN cc_start: 0.7196 (m-40) cc_final: 0.6663 (t0) REVERT: G 88 ARG cc_start: 0.7077 (mtt-85) cc_final: 0.5957 (ttp-110) REVERT: I 26 GLU cc_start: 0.8047 (mt-10) cc_final: 0.7660 (pt0) REVERT: I 71 GLU cc_start: 0.7281 (tt0) cc_final: 0.6791 (pt0) REVERT: L 18 ASN cc_start: 0.7576 (m-40) cc_final: 0.6965 (t0) REVERT: L 33 LYS cc_start: 0.6664 (mmmt) cc_final: 0.6183 (mttm) REVERT: L 34 GLU cc_start: 0.8039 (tp30) cc_final: 0.7688 (mt-10) REVERT: L 57 LYS cc_start: 0.7416 (pttm) cc_final: 0.7039 (tptt) REVERT: L 89 GLU cc_start: 0.7573 (tt0) cc_final: 0.7156 (mp0) REVERT: O 64 ARG cc_start: 0.7821 (ttm110) cc_final: 0.6918 (tmt-80) REVERT: O 71 ARG cc_start: 0.7184 (ttp-110) cc_final: 0.6654 (ttt90) REVERT: O 88 ARG cc_start: 0.5507 (mmp80) cc_final: 0.4730 (mpt180) REVERT: P 35 GLU cc_start: 0.8224 (tp30) cc_final: 0.8006 (tp30) REVERT: P 48 GLU cc_start: 0.7281 (mt-10) cc_final: 0.7055 (mm-30) REVERT: P 50 LYS cc_start: 0.8130 (mtmt) cc_final: 0.7739 (ttpp) REVERT: P 53 GLU cc_start: 0.7526 (tt0) cc_final: 0.7026 (mp0) REVERT: Q 6 GLN cc_start: 0.7569 (mp10) cc_final: 0.7027 (mp10) REVERT: Q 50 ASP cc_start: 0.5248 (p0) cc_final: 0.4476 (t0) REVERT: S 34 GLN cc_start: 0.5956 (tp-100) cc_final: 0.5543 (mt0) REVERT: S 42 ASN cc_start: 0.6535 (m-40) cc_final: 0.6198 (t0) REVERT: S 53 GLU cc_start: 0.7152 (mm-30) cc_final: 0.6739 (tm-30) REVERT: T 5 GLU cc_start: 0.7361 (tt0) cc_final: 0.7016 (tm-30) REVERT: T 51 GLU cc_start: 0.6930 (OUTLIER) cc_final: 0.6178 (tp30) REVERT: T 72 VAL cc_start: 0.6002 (t) cc_final: 0.5736 (m) REVERT: T 94 GLU cc_start: 0.5133 (mt-10) cc_final: 0.4120 (pt0) REVERT: T 95 GLU cc_start: 0.4040 (OUTLIER) cc_final: 0.2378 (pm20) REVERT: U 29 LYS cc_start: 0.7069 (OUTLIER) cc_final: 0.6740 (mttt) REVERT: U 30 ASP cc_start: 0.7546 (t70) cc_final: 0.7242 (t0) REVERT: U 34 LEU cc_start: 0.7383 (OUTLIER) cc_final: 0.7146 (tp) REVERT: U 48 ARG cc_start: 0.5871 (OUTLIER) cc_final: 0.4452 (ptp-170) REVERT: U 69 GLN cc_start: 0.6226 (tt0) cc_final: 0.5742 (mm110) REVERT: V 55 ARG cc_start: 0.4084 (mtp-110) cc_final: 0.3413 (tmt170) REVERT: H 18 TRP cc_start: 0.6173 (m-90) cc_final: 0.5482 (m-90) REVERT: H 35 ASP cc_start: 0.7128 (m-30) cc_final: 0.6685 (m-30) REVERT: H 40 GLU cc_start: 0.5924 (tt0) cc_final: 0.5696 (tp30) REVERT: H 62 ARG cc_start: 0.6335 (mtt180) cc_final: 0.5814 (ptt-90) REVERT: H 104 GLU cc_start: 0.4924 (tt0) cc_final: 0.4454 (pm20) REVERT: H 163 ARG cc_start: 0.5691 (ptt90) cc_final: 0.5394 (ptt-90) REVERT: H 175 HIS cc_start: 0.5997 (OUTLIER) cc_final: 0.5528 (p-80) REVERT: K 22 LEU cc_start: 0.6888 (OUTLIER) cc_final: 0.6577 (tp) REVERT: K 78 ARG cc_start: 0.2903 (tpp-160) cc_final: 0.1819 (ttp-170) REVERT: K 116 MET cc_start: 0.5663 (tpt) cc_final: 0.4988 (tpp) REVERT: N 12 ARG cc_start: 0.7263 (OUTLIER) cc_final: 0.5969 (ttp-170) REVERT: R 88 MET cc_start: 0.4250 (mpp) cc_final: 0.3127 (ppp) REVERT: X 16 VAL cc_start: 0.5370 (m) cc_final: 0.5149 (t) REVERT: X 35 LYS cc_start: 0.5612 (tttt) cc_final: 0.5145 (tptp) REVERT: X 71 ARG cc_start: 0.5787 (mtm110) cc_final: 0.5464 (ttp-110) REVERT: Y 23 ARG cc_start: 0.5987 (mtp85) cc_final: 0.5490 (mtm180) REVERT: a 6 LYS cc_start: 0.6062 (pttt) cc_final: 0.5680 (mmtp) REVERT: a 7 LYS cc_start: 0.6556 (mttm) cc_final: 0.5377 (pttm) REVERT: a 15 LEU cc_start: 0.6397 (tp) cc_final: 0.5810 (tp) REVERT: a 79 THR cc_start: 0.4583 (m) cc_final: 0.4345 (p) REVERT: a 81 LYS cc_start: 0.6110 (OUTLIER) cc_final: 0.5299 (mtmm) outliers start: 97 outliers final: 62 residues processed: 447 average time/residue: 0.5658 time to fit residues: 409.1746 Evaluate side-chains 404 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 332 time to evaluate : 2.642 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 154 ILE Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 379 VAL Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 427 VAL Chi-restraints excluded: chain C residue 504 ILE Chi-restraints excluded: chain C residue 541 GLN Chi-restraints excluded: chain C residue 560 ILE Chi-restraints excluded: chain C residue 596 ILE Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 66 LYS Chi-restraints excluded: chain D residue 204 ASP Chi-restraints excluded: chain F residue 144 LYS Chi-restraints excluded: chain F residue 149 SER Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain G residue 5 ASP Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 25 VAL Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 151 GLU Chi-restraints excluded: chain I residue 12 THR Chi-restraints excluded: chain I residue 49 VAL Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain L residue 36 THR Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 75 GLU Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 45 THR Chi-restraints excluded: chain O residue 48 LYS Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain P residue 49 VAL Chi-restraints excluded: chain P residue 62 THR Chi-restraints excluded: chain Q residue 29 THR Chi-restraints excluded: chain T residue 51 GLU Chi-restraints excluded: chain T residue 82 SER Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 24 THR Chi-restraints excluded: chain U residue 29 LYS Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain U residue 48 ARG Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 175 HIS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain K residue 22 LEU Chi-restraints excluded: chain K residue 43 LEU Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain K residue 117 GLU Chi-restraints excluded: chain N residue 12 ARG Chi-restraints excluded: chain N residue 67 VAL Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 97 THR Chi-restraints excluded: chain N residue 110 MET Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 77 VAL Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 102 SER Chi-restraints excluded: chain Y residue 18 VAL Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain a residue 39 THR Chi-restraints excluded: chain a residue 56 LYS Chi-restraints excluded: chain a residue 81 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 134 optimal weight: 5.9990 chunk 360 optimal weight: 20.0000 chunk 79 optimal weight: 9.9990 chunk 234 optimal weight: 10.0000 chunk 98 optimal weight: 20.0000 chunk 400 optimal weight: 8.9990 chunk 332 optimal weight: 1.9990 chunk 185 optimal weight: 5.9990 chunk 33 optimal weight: 10.0000 chunk 132 optimal weight: 9.9990 chunk 210 optimal weight: 7.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 104 ASN C 292 HIS ** C 464 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 545 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 77 GLN O 38 ASN O 46 HIS H 118 ASN X 32 GLN X 104 ASN a 23 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7087 moved from start: 0.5018 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.084 55743 Z= 0.386 Angle : 0.843 9.707 81872 Z= 0.425 Chirality : 0.048 0.389 10277 Planarity : 0.007 0.082 5424 Dihedral : 24.307 179.658 24172 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 13.84 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.96 % Favored : 94.80 % Rotamer: Outliers : 5.27 % Allowed : 17.71 % Favored : 77.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.07 % 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: -0.85 (0.15), residues: 2884 helix: 0.13 (0.14), residues: 1163 sheet: -0.95 (0.22), residues: 516 loop : -0.93 (0.18), residues: 1205 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP H 200 HIS 0.012 0.002 HIS S 20 PHE 0.029 0.003 PHE C 85 TYR 0.026 0.003 TYR C 293 ARG 0.012 0.001 ARG D 110 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 481 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 349 time to evaluate : 2.712 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 230 MET cc_start: 0.4044 (mmm) cc_final: 0.3675 (mmp) REVERT: C 232 GLN cc_start: 0.4475 (tt0) cc_final: 0.3631 (mp10) REVERT: C 503 ASN cc_start: 0.6514 (m-40) cc_final: 0.6257 (p0) REVERT: C 507 ARG cc_start: 0.5353 (tpp80) cc_final: 0.5102 (ptm160) REVERT: C 551 GLU cc_start: 0.5716 (mt-10) cc_final: 0.5457 (tp30) REVERT: C 598 GLU cc_start: 0.5912 (tt0) cc_final: 0.5439 (tp30) REVERT: C 623 MET cc_start: 0.4837 (mmm) cc_final: 0.3435 (tpp) REVERT: C 643 MET cc_start: 0.4156 (OUTLIER) cc_final: 0.3351 (mmt) REVERT: C 666 ARG cc_start: 0.3966 (ttt180) cc_final: 0.2956 (mtm180) REVERT: C 705 PHE cc_start: 0.5547 (m-80) cc_final: 0.5002 (m-80) REVERT: C 710 MET cc_start: 0.1284 (mtp) cc_final: 0.0284 (mpp) REVERT: D 21 ARG cc_start: 0.4391 (mtp180) cc_final: 0.3785 (ttp-110) REVERT: D 45 LYS cc_start: 0.6805 (mttt) cc_final: 0.6412 (tppt) REVERT: D 136 GLN cc_start: 0.5438 (pt0) cc_final: 0.5187 (tt0) REVERT: D 159 ASP cc_start: 0.5864 (m-30) cc_final: 0.5133 (t0) REVERT: D 170 ARG cc_start: 0.7033 (ptt180) cc_final: 0.6212 (mtt-85) REVERT: G 30 ARG cc_start: 0.6966 (mmm-85) cc_final: 0.6200 (mtt180) REVERT: G 43 ASN cc_start: 0.7260 (m-40) cc_final: 0.6637 (t0) REVERT: G 88 ARG cc_start: 0.7214 (mtt-85) cc_final: 0.6047 (ttp-110) REVERT: I 26 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7664 (pt0) REVERT: L 18 ASN cc_start: 0.7616 (m-40) cc_final: 0.6950 (t0) REVERT: L 33 LYS cc_start: 0.6595 (mmmt) cc_final: 0.6023 (mttm) REVERT: L 34 GLU cc_start: 0.8073 (tp30) cc_final: 0.7721 (mt-10) REVERT: L 57 LYS cc_start: 0.7423 (pttm) cc_final: 0.7076 (tptt) REVERT: L 89 GLU cc_start: 0.7628 (tt0) cc_final: 0.7185 (mp0) REVERT: O 64 ARG cc_start: 0.7716 (ttm110) cc_final: 0.6890 (ttt90) REVERT: O 71 ARG cc_start: 0.7231 (ttp-110) cc_final: 0.6756 (ttt90) REVERT: O 88 ARG cc_start: 0.5278 (mmp80) cc_final: 0.4604 (mpt180) REVERT: P 48 GLU cc_start: 0.7305 (mt-10) cc_final: 0.7097 (mm-30) REVERT: P 50 LYS cc_start: 0.8172 (mtmt) cc_final: 0.7800 (ttpp) REVERT: P 53 GLU cc_start: 0.7575 (tt0) cc_final: 0.6985 (mp0) REVERT: Q 6 GLN cc_start: 0.7607 (mp10) cc_final: 0.7055 (mp10) REVERT: Q 50 ASP cc_start: 0.5186 (p0) cc_final: 0.4410 (t0) REVERT: Q 57 ILE cc_start: 0.6648 (OUTLIER) cc_final: 0.6269 (mt) REVERT: S 34 GLN cc_start: 0.5915 (tp-100) cc_final: 0.5509 (mt0) REVERT: S 42 ASN cc_start: 0.6486 (m-40) cc_final: 0.6253 (t0) REVERT: S 53 GLU cc_start: 0.7376 (mm-30) cc_final: 0.6979 (tm-30) REVERT: T 5 GLU cc_start: 0.7464 (tt0) cc_final: 0.7005 (tm-30) REVERT: T 51 GLU cc_start: 0.6945 (OUTLIER) cc_final: 0.6578 (pm20) REVERT: T 72 VAL cc_start: 0.5981 (t) cc_final: 0.5642 (m) REVERT: T 94 GLU cc_start: 0.5061 (mt-10) cc_final: 0.4068 (pt0) REVERT: T 95 GLU cc_start: 0.3996 (OUTLIER) cc_final: 0.2236 (pm20) REVERT: U 29 LYS cc_start: 0.7014 (OUTLIER) cc_final: 0.6771 (mtmm) REVERT: U 48 ARG cc_start: 0.5728 (OUTLIER) cc_final: 0.4424 (ptp-170) REVERT: H 18 TRP cc_start: 0.6050 (m-90) cc_final: 0.5568 (m-90) REVERT: H 35 ASP cc_start: 0.7092 (m-30) cc_final: 0.6765 (m-30) REVERT: H 62 ARG cc_start: 0.6193 (mtt180) cc_final: 0.5712 (ptt-90) REVERT: H 104 GLU cc_start: 0.4901 (tt0) cc_final: 0.4369 (pm20) REVERT: H 163 ARG cc_start: 0.5566 (ptt90) cc_final: 0.5232 (ptt-90) REVERT: H 175 HIS cc_start: 0.5846 (OUTLIER) cc_final: 0.5423 (p90) REVERT: K 22 LEU cc_start: 0.6762 (OUTLIER) cc_final: 0.6368 (tp) REVERT: K 78 ARG cc_start: 0.3333 (tpp-160) cc_final: 0.1899 (ttp-170) REVERT: K 116 MET cc_start: 0.5479 (tpt) cc_final: 0.4837 (tpp) REVERT: R 88 MET cc_start: 0.4084 (mpp) cc_final: 0.2945 (ppp) REVERT: X 16 VAL cc_start: 0.5485 (OUTLIER) cc_final: 0.5246 (t) REVERT: X 35 LYS cc_start: 0.5523 (tttt) cc_final: 0.5085 (tptp) REVERT: X 71 ARG cc_start: 0.5916 (mtm110) cc_final: 0.5562 (ttp-110) REVERT: Y 23 ARG cc_start: 0.5959 (mtp85) cc_final: 0.5474 (mtm180) REVERT: a 6 LYS cc_start: 0.6169 (pttt) cc_final: 0.5715 (mmtp) REVERT: a 7 LYS cc_start: 0.6435 (mttm) cc_final: 0.5269 (pttm) REVERT: a 12 ASP cc_start: 0.4617 (OUTLIER) cc_final: 0.4351 (m-30) REVERT: a 15 LEU cc_start: 0.6378 (tp) cc_final: 0.5941 (tp) REVERT: a 79 THR cc_start: 0.4510 (m) cc_final: 0.4220 (p) outliers start: 132 outliers final: 89 residues processed: 450 average time/residue: 0.5935 time to fit residues: 440.4003 Evaluate side-chains 432 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 333 time to evaluate : 2.708 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 31 LEU Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 87 LEU Chi-restraints excluded: chain C residue 154 ILE Chi-restraints excluded: chain C residue 207 ASP Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 286 HIS Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 370 THR Chi-restraints excluded: chain C residue 427 VAL Chi-restraints excluded: chain C residue 462 HIS Chi-restraints excluded: chain C residue 541 GLN Chi-restraints excluded: chain C residue 560 ILE Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 596 ILE Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain C residue 643 MET Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 204 ASP Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain F residue 144 LYS Chi-restraints excluded: chain F residue 149 SER Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain G residue 5 ASP Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 25 VAL Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 151 GLU Chi-restraints excluded: chain I residue 12 THR Chi-restraints excluded: chain I residue 49 VAL Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 77 LEU Chi-restraints excluded: chain I residue 91 SER Chi-restraints excluded: chain L residue 30 SER Chi-restraints excluded: chain L residue 36 THR Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 75 GLU Chi-restraints excluded: chain L residue 77 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 45 THR Chi-restraints excluded: chain O residue 48 LYS Chi-restraints excluded: chain P residue 8 LYS Chi-restraints excluded: chain P residue 24 ASP Chi-restraints excluded: chain P residue 49 VAL Chi-restraints excluded: chain P residue 62 THR Chi-restraints excluded: chain Q residue 29 THR Chi-restraints excluded: chain Q residue 57 ILE Chi-restraints excluded: chain S residue 58 ILE Chi-restraints excluded: chain T residue 51 GLU Chi-restraints excluded: chain T residue 82 SER Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 24 THR Chi-restraints excluded: chain U residue 29 LYS Chi-restraints excluded: chain U residue 48 ARG Chi-restraints excluded: chain V residue 39 THR Chi-restraints excluded: chain V residue 44 ILE Chi-restraints excluded: chain V residue 107 LEU Chi-restraints excluded: chain V residue 110 THR Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 175 HIS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain K residue 22 LEU Chi-restraints excluded: chain K residue 31 MET Chi-restraints excluded: chain K residue 43 LEU Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 98 THR Chi-restraints excluded: chain K residue 117 GLU Chi-restraints excluded: chain N residue 12 ARG Chi-restraints excluded: chain N residue 36 SER Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 97 THR Chi-restraints excluded: chain N residue 110 MET Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 83 ILE Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 102 SER Chi-restraints excluded: chain X residue 103 LYS Chi-restraints excluded: chain Y residue 18 VAL Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain a residue 12 ASP Chi-restraints excluded: chain a residue 39 THR Chi-restraints excluded: chain a residue 56 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 386 optimal weight: 4.9990 chunk 45 optimal weight: 10.0000 chunk 228 optimal weight: 0.9990 chunk 292 optimal weight: 3.9990 chunk 226 optimal weight: 9.9990 chunk 337 optimal weight: 3.9990 chunk 223 optimal weight: 5.9990 chunk 399 optimal weight: 7.9990 chunk 249 optimal weight: 8.9990 chunk 243 optimal weight: 3.9990 chunk 184 optimal weight: 9.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 104 ASN C 464 HIS ** C 545 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 77 GLN T 88 HIS X 32 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7064 moved from start: 0.5181 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 55743 Z= 0.248 Angle : 0.696 10.317 81872 Z= 0.358 Chirality : 0.042 0.370 10277 Planarity : 0.005 0.084 5424 Dihedral : 24.195 176.757 24168 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 12.00 Ramachandran Plot: Outliers : 0.24 % Allowed : 3.78 % Favored : 95.98 % Rotamer: Outliers : 4.55 % Allowed : 18.91 % Favored : 76.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.07 % 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: -0.59 (0.15), residues: 2884 helix: 0.46 (0.15), residues: 1166 sheet: -0.83 (0.22), residues: 499 loop : -0.92 (0.18), residues: 1219 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP H 200 HIS 0.014 0.001 HIS C 464 PHE 0.022 0.002 PHE D 32 TYR 0.018 0.002 TYR R 58 ARG 0.009 0.001 ARG D 110 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 460 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 346 time to evaluate : 2.633 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 232 GLN cc_start: 0.4417 (tt0) cc_final: 0.3638 (mp10) REVERT: C 245 LEU cc_start: 0.4099 (OUTLIER) cc_final: 0.3536 (mt) REVERT: C 411 MET cc_start: 0.5849 (mmt) cc_final: 0.4525 (ttt) REVERT: C 461 GLU cc_start: 0.6963 (tp30) cc_final: 0.6639 (pt0) REVERT: C 503 ASN cc_start: 0.6683 (m-40) cc_final: 0.6338 (p0) REVERT: C 507 ARG cc_start: 0.5253 (tpp80) cc_final: 0.5000 (ptm160) REVERT: C 598 GLU cc_start: 0.5833 (tt0) cc_final: 0.5344 (tp30) REVERT: C 623 MET cc_start: 0.4797 (mmm) cc_final: 0.3463 (tpp) REVERT: C 638 VAL cc_start: 0.3681 (t) cc_final: 0.3421 (t) REVERT: C 652 GLU cc_start: 0.4337 (tt0) cc_final: 0.3406 (tp30) REVERT: C 660 MET cc_start: 0.1954 (mtt) cc_final: 0.1466 (mmm) REVERT: C 666 ARG cc_start: 0.3795 (ttt180) cc_final: 0.2873 (mtm180) REVERT: C 710 MET cc_start: 0.1403 (mtp) cc_final: 0.0340 (mpp) REVERT: D 21 ARG cc_start: 0.4443 (mtp180) cc_final: 0.3812 (ttp-110) REVERT: D 45 LYS cc_start: 0.6789 (mttt) cc_final: 0.6441 (tppt) REVERT: D 136 GLN cc_start: 0.5434 (pt0) cc_final: 0.5141 (tt0) REVERT: D 159 ASP cc_start: 0.6119 (m-30) cc_final: 0.5401 (t0) REVERT: D 170 ARG cc_start: 0.7043 (ptt180) cc_final: 0.6214 (mtt-85) REVERT: G 30 ARG cc_start: 0.6930 (mmm-85) cc_final: 0.6219 (mtt180) REVERT: G 43 ASN cc_start: 0.7189 (m-40) cc_final: 0.6582 (t0) REVERT: I 26 GLU cc_start: 0.8059 (mt-10) cc_final: 0.7675 (pt0) REVERT: L 18 ASN cc_start: 0.7674 (m-40) cc_final: 0.7024 (t0) REVERT: L 33 LYS cc_start: 0.6593 (mmmt) cc_final: 0.6036 (mttm) REVERT: L 34 GLU cc_start: 0.8008 (tp30) cc_final: 0.7671 (mt-10) REVERT: L 49 ARG cc_start: 0.5243 (ttp-110) cc_final: 0.4865 (tpt170) REVERT: L 57 LYS cc_start: 0.7444 (pttm) cc_final: 0.7087 (tptt) REVERT: L 89 GLU cc_start: 0.7557 (tt0) cc_final: 0.7132 (mp0) REVERT: O 64 ARG cc_start: 0.7659 (ttm110) cc_final: 0.6830 (ttt90) REVERT: O 71 ARG cc_start: 0.7239 (ttp-110) cc_final: 0.6697 (ttt90) REVERT: O 88 ARG cc_start: 0.5117 (mmp80) cc_final: 0.4536 (mpt180) REVERT: P 48 GLU cc_start: 0.7376 (mt-10) cc_final: 0.7143 (mm-30) REVERT: P 50 LYS cc_start: 0.8159 (mtmt) cc_final: 0.7781 (ttpp) REVERT: P 53 GLU cc_start: 0.7589 (tt0) cc_final: 0.7008 (mp0) REVERT: Q 6 GLN cc_start: 0.7607 (mp10) cc_final: 0.7054 (mp10) REVERT: Q 50 ASP cc_start: 0.5195 (p0) cc_final: 0.4625 (t0) REVERT: S 34 GLN cc_start: 0.5903 (tp-100) cc_final: 0.5448 (mt0) REVERT: S 42 ASN cc_start: 0.6533 (m-40) cc_final: 0.6218 (t0) REVERT: S 53 GLU cc_start: 0.7193 (mm-30) cc_final: 0.6917 (tm-30) REVERT: T 5 GLU cc_start: 0.7376 (tt0) cc_final: 0.6947 (tm-30) REVERT: T 51 GLU cc_start: 0.6974 (OUTLIER) cc_final: 0.6620 (pm20) REVERT: T 72 VAL cc_start: 0.6083 (t) cc_final: 0.5783 (m) REVERT: T 74 GLU cc_start: 0.6972 (OUTLIER) cc_final: 0.6624 (tp30) REVERT: T 94 GLU cc_start: 0.5042 (mt-10) cc_final: 0.3962 (pt0) REVERT: T 95 GLU cc_start: 0.3940 (OUTLIER) cc_final: 0.2093 (pm20) REVERT: U 29 LYS cc_start: 0.7038 (OUTLIER) cc_final: 0.6806 (mtmm) REVERT: U 34 LEU cc_start: 0.7367 (OUTLIER) cc_final: 0.7152 (tp) REVERT: U 48 ARG cc_start: 0.5740 (OUTLIER) cc_final: 0.4472 (ptp-170) REVERT: U 69 GLN cc_start: 0.6160 (tt0) cc_final: 0.5695 (mm110) REVERT: V 55 ARG cc_start: 0.4143 (mtp-110) cc_final: 0.3492 (tpt170) REVERT: H 18 TRP cc_start: 0.6058 (m-90) cc_final: 0.5488 (m-90) REVERT: H 35 ASP cc_start: 0.7051 (m-30) cc_final: 0.6733 (m-30) REVERT: H 62 ARG cc_start: 0.6250 (mtt180) cc_final: 0.5838 (ptt-90) REVERT: H 104 GLU cc_start: 0.4824 (tt0) cc_final: 0.4242 (pm20) REVERT: H 163 ARG cc_start: 0.5597 (ptt90) cc_final: 0.5308 (ptt-90) REVERT: H 175 HIS cc_start: 0.5907 (OUTLIER) cc_final: 0.5504 (p90) REVERT: K 22 LEU cc_start: 0.6791 (OUTLIER) cc_final: 0.6464 (tp) REVERT: K 33 ASP cc_start: 0.7931 (m-30) cc_final: 0.7508 (m-30) REVERT: K 78 ARG cc_start: 0.3414 (tpp-160) cc_final: 0.2019 (ttp-170) REVERT: K 116 MET cc_start: 0.5451 (tpt) cc_final: 0.4834 (tpp) REVERT: R 63 GLU cc_start: 0.7616 (tt0) cc_final: 0.7252 (mm-30) REVERT: R 88 MET cc_start: 0.4105 (mpp) cc_final: 0.3009 (ppp) REVERT: X 16 VAL cc_start: 0.5510 (OUTLIER) cc_final: 0.5276 (t) REVERT: X 35 LYS cc_start: 0.5601 (tttt) cc_final: 0.5106 (tptp) REVERT: X 71 ARG cc_start: 0.5933 (mtm110) cc_final: 0.5540 (ttp-110) REVERT: Y 23 ARG cc_start: 0.6019 (mtp85) cc_final: 0.5554 (mtm180) REVERT: a 6 LYS cc_start: 0.6135 (pttt) cc_final: 0.5689 (mmtp) REVERT: a 7 LYS cc_start: 0.6429 (mttm) cc_final: 0.5193 (pttm) REVERT: a 15 LEU cc_start: 0.6383 (tp) cc_final: 0.5937 (tp) REVERT: a 79 THR cc_start: 0.4530 (m) cc_final: 0.4267 (p) outliers start: 114 outliers final: 86 residues processed: 429 average time/residue: 0.5872 time to fit residues: 416.0721 Evaluate side-chains 431 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 335 time to evaluate : 2.697 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 31 LEU Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 87 LEU Chi-restraints excluded: chain C residue 104 ASN Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 154 ILE Chi-restraints excluded: chain C residue 207 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 251 LEU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 370 THR Chi-restraints excluded: chain C residue 560 ILE Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 596 ILE Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 89 MET Chi-restraints excluded: chain D residue 204 ASP Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain F residue 144 LYS Chi-restraints excluded: chain F residue 149 SER Chi-restraints excluded: chain G residue 5 ASP Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 25 VAL Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 151 GLU Chi-restraints excluded: chain I residue 12 THR Chi-restraints excluded: chain I residue 49 VAL Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 77 LEU Chi-restraints excluded: chain L residue 36 THR Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 75 GLU Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 45 THR Chi-restraints excluded: chain O residue 48 LYS Chi-restraints excluded: chain P residue 8 LYS Chi-restraints excluded: chain P residue 24 ASP Chi-restraints excluded: chain P residue 49 VAL Chi-restraints excluded: chain P residue 62 THR Chi-restraints excluded: chain Q residue 20 ASP Chi-restraints excluded: chain Q residue 29 THR Chi-restraints excluded: chain Q residue 31 LYS Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain S residue 58 ILE Chi-restraints excluded: chain T residue 51 GLU Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 74 GLU Chi-restraints excluded: chain T residue 82 SER Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 24 THR Chi-restraints excluded: chain U residue 29 LYS Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain U residue 48 ARG Chi-restraints excluded: chain V residue 39 THR Chi-restraints excluded: chain V residue 44 ILE Chi-restraints excluded: chain V residue 110 THR Chi-restraints excluded: chain H residue 27 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 175 HIS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain K residue 22 LEU Chi-restraints excluded: chain K residue 43 LEU Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 117 GLU Chi-restraints excluded: chain N residue 12 ARG Chi-restraints excluded: chain N residue 36 SER Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 97 THR Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 102 SER Chi-restraints excluded: chain Y residue 18 VAL Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain a residue 12 ASP Chi-restraints excluded: chain a residue 39 THR Chi-restraints excluded: chain a residue 56 LYS Chi-restraints excluded: chain a residue 77 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 246 optimal weight: 9.9990 chunk 159 optimal weight: 7.9990 chunk 238 optimal weight: 5.9990 chunk 120 optimal weight: 20.0000 chunk 78 optimal weight: 10.0000 chunk 77 optimal weight: 10.0000 chunk 253 optimal weight: 6.9990 chunk 271 optimal weight: 6.9990 chunk 197 optimal weight: 6.9990 chunk 37 optimal weight: 10.0000 chunk 313 optimal weight: 9.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 104 ASN C 125 GLN ** C 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 545 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 75 GLN N 5 GLN X 32 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7086 moved from start: 0.5479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.087 55743 Z= 0.431 Angle : 0.908 10.737 81872 Z= 0.455 Chirality : 0.050 0.398 10277 Planarity : 0.007 0.088 5424 Dihedral : 24.471 176.818 24168 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 14.82 Ramachandran Plot: Outliers : 0.21 % Allowed : 5.69 % Favored : 94.11 % Rotamer: Outliers : 5.23 % Allowed : 18.99 % Favored : 75.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 1.96 % Twisted General : 0.07 % 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: -1.23 (0.15), residues: 2884 helix: -0.13 (0.14), residues: 1159 sheet: -1.11 (0.22), residues: 526 loop : -1.23 (0.17), residues: 1199 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP H 200 HIS 0.013 0.002 HIS C 464 PHE 0.035 0.004 PHE C 489 TYR 0.026 0.003 TYR F 99 ARG 0.013 0.001 ARG R 7 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 475 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 344 time to evaluate : 2.680 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 230 MET cc_start: 0.4033 (mmm) cc_final: 0.3682 (mmp) REVERT: C 232 GLN cc_start: 0.4461 (tt0) cc_final: 0.3768 (mp10) REVERT: C 245 LEU cc_start: 0.4418 (OUTLIER) cc_final: 0.3906 (mt) REVERT: C 411 MET cc_start: 0.6134 (mmt) cc_final: 0.4804 (ttt) REVERT: C 441 ARG cc_start: 0.4098 (mtm-85) cc_final: 0.3778 (ptm-80) REVERT: C 461 GLU cc_start: 0.6944 (tp30) cc_final: 0.6634 (pt0) REVERT: C 503 ASN cc_start: 0.6547 (m-40) cc_final: 0.6309 (p0) REVERT: C 598 GLU cc_start: 0.5991 (tt0) cc_final: 0.5558 (tp30) REVERT: C 623 MET cc_start: 0.4746 (mmm) cc_final: 0.3537 (tpp) REVERT: C 638 VAL cc_start: 0.3740 (t) cc_final: 0.3330 (t) REVERT: C 643 MET cc_start: 0.4229 (OUTLIER) cc_final: 0.3655 (mmt) REVERT: C 652 GLU cc_start: 0.4154 (tt0) cc_final: 0.3379 (tp30) REVERT: C 660 MET cc_start: 0.2214 (mtt) cc_final: 0.1748 (mmm) REVERT: C 666 ARG cc_start: 0.4054 (ttt180) cc_final: 0.3024 (mtm180) REVERT: C 710 MET cc_start: 0.1448 (mtp) cc_final: -0.0017 (mpp) REVERT: D 21 ARG cc_start: 0.4482 (mtp180) cc_final: 0.3739 (ttp-110) REVERT: D 45 LYS cc_start: 0.6731 (mttt) cc_final: 0.6355 (tppt) REVERT: D 75 GLN cc_start: 0.6561 (mp10) cc_final: 0.6206 (mp10) REVERT: D 136 GLN cc_start: 0.5454 (pt0) cc_final: 0.5199 (tt0) REVERT: D 159 ASP cc_start: 0.6107 (m-30) cc_final: 0.5388 (t0) REVERT: D 170 ARG cc_start: 0.7051 (ptt180) cc_final: 0.6167 (mtt-85) REVERT: F 66 ARG cc_start: 0.6422 (OUTLIER) cc_final: 0.6039 (ttm170) REVERT: I 26 GLU cc_start: 0.8086 (mt-10) cc_final: 0.7696 (pt0) REVERT: L 18 ASN cc_start: 0.7650 (m-40) cc_final: 0.6976 (t0) REVERT: L 33 LYS cc_start: 0.6580 (mmmt) cc_final: 0.5976 (mttm) REVERT: L 34 GLU cc_start: 0.8055 (tp30) cc_final: 0.7728 (mt-10) REVERT: L 57 LYS cc_start: 0.7439 (pttm) cc_final: 0.7079 (tptt) REVERT: L 89 GLU cc_start: 0.7620 (tt0) cc_final: 0.7173 (mp0) REVERT: O 64 ARG cc_start: 0.7713 (ttm110) cc_final: 0.6880 (ttt90) REVERT: O 71 ARG cc_start: 0.7191 (ttp-110) cc_final: 0.6811 (ttt90) REVERT: O 88 ARG cc_start: 0.5089 (mmp80) cc_final: 0.4586 (mpt180) REVERT: P 48 GLU cc_start: 0.7456 (mt-10) cc_final: 0.7165 (mm-30) REVERT: P 50 LYS cc_start: 0.8181 (mtmt) cc_final: 0.7814 (ttpp) REVERT: P 53 GLU cc_start: 0.7550 (tt0) cc_final: 0.6988 (mp0) REVERT: Q 50 ASP cc_start: 0.5118 (p0) cc_final: 0.4313 (t0) REVERT: Q 57 ILE cc_start: 0.6740 (OUTLIER) cc_final: 0.6363 (mt) REVERT: S 34 GLN cc_start: 0.5861 (tp-100) cc_final: 0.5485 (mt0) REVERT: S 53 GLU cc_start: 0.7360 (mm-30) cc_final: 0.6969 (tm-30) REVERT: T 5 GLU cc_start: 0.7506 (tt0) cc_final: 0.7017 (tm-30) REVERT: T 51 GLU cc_start: 0.6919 (OUTLIER) cc_final: 0.6579 (pm20) REVERT: T 72 VAL cc_start: 0.6012 (t) cc_final: 0.5631 (m) REVERT: T 74 GLU cc_start: 0.7023 (OUTLIER) cc_final: 0.6707 (tp30) REVERT: T 94 GLU cc_start: 0.5216 (mt-10) cc_final: 0.4031 (pt0) REVERT: T 95 GLU cc_start: 0.3840 (OUTLIER) cc_final: 0.1793 (pm20) REVERT: U 29 LYS cc_start: 0.7159 (OUTLIER) cc_final: 0.6903 (mtmm) REVERT: U 30 ASP cc_start: 0.7539 (t70) cc_final: 0.7235 (t0) REVERT: U 34 LEU cc_start: 0.7336 (OUTLIER) cc_final: 0.7114 (tp) REVERT: V 55 ARG cc_start: 0.4099 (mtp-110) cc_final: 0.3426 (tpt170) REVERT: H 18 TRP cc_start: 0.5862 (m-90) cc_final: 0.5501 (m-90) REVERT: H 35 ASP cc_start: 0.7097 (m-30) cc_final: 0.6818 (m-30) REVERT: H 62 ARG cc_start: 0.6130 (mtt180) cc_final: 0.5859 (mtp85) REVERT: H 104 GLU cc_start: 0.4942 (tt0) cc_final: 0.4396 (pm20) REVERT: H 163 ARG cc_start: 0.5483 (ptt90) cc_final: 0.5180 (ptt-90) REVERT: H 175 HIS cc_start: 0.5792 (OUTLIER) cc_final: 0.5433 (p90) REVERT: K 22 LEU cc_start: 0.6761 (OUTLIER) cc_final: 0.6362 (tp) REVERT: K 78 ARG cc_start: 0.3613 (tpp-160) cc_final: 0.2154 (ttp-170) REVERT: K 116 MET cc_start: 0.5331 (tpt) cc_final: 0.4803 (tpp) REVERT: X 35 LYS cc_start: 0.5453 (tttt) cc_final: 0.4969 (tptp) REVERT: X 71 ARG cc_start: 0.5970 (mtm110) cc_final: 0.5606 (ttp-110) REVERT: Y 23 ARG cc_start: 0.6050 (mtp85) cc_final: 0.5529 (mtm180) REVERT: a 6 LYS cc_start: 0.6281 (pttt) cc_final: 0.5850 (mmtp) REVERT: a 15 LEU cc_start: 0.6409 (tp) cc_final: 0.5979 (tp) REVERT: a 36 ARG cc_start: 0.6148 (OUTLIER) cc_final: 0.5799 (mtp180) REVERT: a 79 THR cc_start: 0.4705 (m) cc_final: 0.4424 (p) outliers start: 131 outliers final: 101 residues processed: 443 average time/residue: 0.5536 time to fit residues: 400.7237 Evaluate side-chains 435 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 322 time to evaluate : 2.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 31 LEU Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 87 LEU Chi-restraints excluded: chain C residue 104 ASN Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 154 ILE Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 207 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 286 HIS Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 363 ILE Chi-restraints excluded: chain C residue 370 THR Chi-restraints excluded: chain C residue 427 VAL Chi-restraints excluded: chain C residue 438 ILE Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 596 ILE Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain C residue 634 MET Chi-restraints excluded: chain C residue 643 MET Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 89 MET Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 204 ASP Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain F residue 66 ARG Chi-restraints excluded: chain F residue 144 LYS Chi-restraints excluded: chain F residue 149 SER Chi-restraints excluded: chain G residue 5 ASP Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 25 VAL Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 151 GLU Chi-restraints excluded: chain I residue 12 THR Chi-restraints excluded: chain I residue 49 VAL Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 91 SER Chi-restraints excluded: chain L residue 30 SER Chi-restraints excluded: chain L residue 36 THR Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 75 GLU Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 45 THR Chi-restraints excluded: chain O residue 48 LYS Chi-restraints excluded: chain P residue 8 LYS Chi-restraints excluded: chain P residue 24 ASP Chi-restraints excluded: chain P residue 49 VAL Chi-restraints excluded: chain P residue 62 THR Chi-restraints excluded: chain Q residue 29 THR Chi-restraints excluded: chain Q residue 31 LYS Chi-restraints excluded: chain Q residue 57 ILE Chi-restraints excluded: chain S residue 58 ILE Chi-restraints excluded: chain T residue 51 GLU Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 74 GLU Chi-restraints excluded: chain T residue 82 SER Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain U residue 24 THR Chi-restraints excluded: chain U residue 29 LYS Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain V residue 39 THR Chi-restraints excluded: chain V residue 44 ILE Chi-restraints excluded: chain V residue 107 LEU Chi-restraints excluded: chain V residue 110 THR Chi-restraints excluded: chain H residue 27 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 175 HIS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain K residue 22 LEU Chi-restraints excluded: chain K residue 31 MET Chi-restraints excluded: chain K residue 32 ILE Chi-restraints excluded: chain K residue 43 LEU Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 130 ASN Chi-restraints excluded: chain N residue 5 GLN Chi-restraints excluded: chain N residue 12 ARG Chi-restraints excluded: chain N residue 36 SER Chi-restraints excluded: chain N residue 67 VAL Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 97 THR Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 83 ILE Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 102 SER Chi-restraints excluded: chain X residue 103 LYS Chi-restraints excluded: chain Y residue 18 VAL Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain a residue 12 ASP Chi-restraints excluded: chain a residue 36 ARG Chi-restraints excluded: chain a residue 38 SER Chi-restraints excluded: chain a residue 39 THR Chi-restraints excluded: chain a residue 56 LYS Chi-restraints excluded: chain a residue 77 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 362 optimal weight: 8.9990 chunk 382 optimal weight: 6.9990 chunk 348 optimal weight: 5.9990 chunk 371 optimal weight: 5.9990 chunk 223 optimal weight: 6.9990 chunk 161 optimal weight: 9.9990 chunk 291 optimal weight: 0.8980 chunk 114 optimal weight: 10.0000 chunk 336 optimal weight: 9.9990 chunk 351 optimal weight: 6.9990 chunk 370 optimal weight: 5.9990 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 104 ASN C 149 ASN C 219 HIS ** C 387 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 545 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 77 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 5 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7070 moved from start: 0.5586 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 55743 Z= 0.327 Angle : 0.786 11.542 81872 Z= 0.399 Chirality : 0.045 0.370 10277 Planarity : 0.006 0.084 5424 Dihedral : 24.374 177.083 24164 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 13.53 Ramachandran Plot: Outliers : 0.21 % Allowed : 4.72 % Favored : 95.08 % Rotamer: Outliers : 4.91 % Allowed : 19.90 % Favored : 75.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.07 % 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: -1.17 (0.15), residues: 2884 helix: 0.03 (0.14), residues: 1160 sheet: -1.07 (0.22), residues: 527 loop : -1.33 (0.17), residues: 1197 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP H 200 HIS 0.011 0.002 HIS C 464 PHE 0.047 0.003 PHE C 489 TYR 0.020 0.002 TYR F 99 ARG 0.006 0.001 ARG D 110 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 464 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 341 time to evaluate : 2.670 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 107 MET cc_start: 0.2981 (mtm) cc_final: 0.2419 (mmp) REVERT: C 232 GLN cc_start: 0.4422 (tt0) cc_final: 0.3793 (mp10) REVERT: C 245 LEU cc_start: 0.4356 (OUTLIER) cc_final: 0.3865 (mt) REVERT: C 461 GLU cc_start: 0.6907 (tp30) cc_final: 0.6565 (pt0) REVERT: C 598 GLU cc_start: 0.5957 (tt0) cc_final: 0.5522 (tp30) REVERT: C 623 MET cc_start: 0.4788 (mmm) cc_final: 0.3542 (tpp) REVERT: C 643 MET cc_start: 0.3757 (OUTLIER) cc_final: 0.3237 (mmt) REVERT: C 652 GLU cc_start: 0.4358 (tt0) cc_final: 0.3539 (tp30) REVERT: C 660 MET cc_start: 0.2113 (mtt) cc_final: 0.1624 (mmm) REVERT: C 666 ARG cc_start: 0.4046 (ttt180) cc_final: 0.3072 (mtm180) REVERT: C 710 MET cc_start: 0.1311 (mtp) cc_final: -0.0091 (mpp) REVERT: D 21 ARG cc_start: 0.4560 (mtp180) cc_final: 0.3831 (ttp-110) REVERT: D 45 LYS cc_start: 0.6784 (mttt) cc_final: 0.6429 (tppt) REVERT: D 136 GLN cc_start: 0.5470 (pt0) cc_final: 0.5174 (tt0) REVERT: D 159 ASP cc_start: 0.6115 (m-30) cc_final: 0.5360 (t0) REVERT: D 170 ARG cc_start: 0.7036 (ptt180) cc_final: 0.6170 (mtt-85) REVERT: D 212 LEU cc_start: 0.5872 (mp) cc_final: 0.5544 (tp) REVERT: F 66 ARG cc_start: 0.6455 (OUTLIER) cc_final: 0.6121 (ttm170) REVERT: F 91 ASP cc_start: 0.7704 (t0) cc_final: 0.7488 (t0) REVERT: G 88 ARG cc_start: 0.7236 (mtt-85) cc_final: 0.6041 (ttp-110) REVERT: G 131 ASN cc_start: 0.8000 (p0) cc_final: 0.7711 (p0) REVERT: I 26 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7722 (pt0) REVERT: I 51 PHE cc_start: 0.7849 (m-80) cc_final: 0.7348 (m-80) REVERT: L 18 ASN cc_start: 0.7652 (m-40) cc_final: 0.6973 (t0) REVERT: L 33 LYS cc_start: 0.6547 (mmmt) cc_final: 0.5975 (mttm) REVERT: L 34 GLU cc_start: 0.8039 (tp30) cc_final: 0.7711 (mt-10) REVERT: L 57 LYS cc_start: 0.7504 (pttm) cc_final: 0.7123 (tptt) REVERT: L 89 GLU cc_start: 0.7609 (tt0) cc_final: 0.7157 (mp0) REVERT: O 64 ARG cc_start: 0.7714 (ttm110) cc_final: 0.6891 (ttt90) REVERT: O 71 ARG cc_start: 0.7205 (ttp-110) cc_final: 0.6778 (ttt90) REVERT: P 48 GLU cc_start: 0.7432 (mt-10) cc_final: 0.7146 (mm-30) REVERT: P 50 LYS cc_start: 0.8184 (mtmt) cc_final: 0.7814 (ttpp) REVERT: P 53 GLU cc_start: 0.7536 (tt0) cc_final: 0.6983 (mp0) REVERT: Q 50 ASP cc_start: 0.5212 (p0) cc_final: 0.4612 (t0) REVERT: Q 57 ILE cc_start: 0.6684 (OUTLIER) cc_final: 0.6295 (mt) REVERT: S 34 GLN cc_start: 0.5876 (tp-100) cc_final: 0.5458 (mt0) REVERT: S 53 GLU cc_start: 0.7385 (mm-30) cc_final: 0.6980 (tm-30) REVERT: T 5 GLU cc_start: 0.7447 (tt0) cc_final: 0.6985 (tm-30) REVERT: T 51 GLU cc_start: 0.6948 (OUTLIER) cc_final: 0.6606 (pm20) REVERT: T 72 VAL cc_start: 0.6055 (t) cc_final: 0.5697 (m) REVERT: T 74 GLU cc_start: 0.7001 (OUTLIER) cc_final: 0.6689 (tp30) REVERT: T 94 GLU cc_start: 0.5211 (mt-10) cc_final: 0.4274 (pt0) REVERT: U 29 LYS cc_start: 0.7093 (OUTLIER) cc_final: 0.6864 (mtmm) REVERT: U 30 ASP cc_start: 0.7548 (t70) cc_final: 0.7240 (t0) REVERT: U 34 LEU cc_start: 0.7316 (OUTLIER) cc_final: 0.7115 (tp) REVERT: V 55 ARG cc_start: 0.4157 (mtp-110) cc_final: 0.3517 (tpt170) REVERT: H 18 TRP cc_start: 0.5853 (m-90) cc_final: 0.5520 (m-90) REVERT: H 35 ASP cc_start: 0.7041 (m-30) cc_final: 0.6763 (m-30) REVERT: H 62 ARG cc_start: 0.6165 (mtt180) cc_final: 0.5941 (mtp85) REVERT: H 104 GLU cc_start: 0.4968 (tt0) cc_final: 0.4403 (pm20) REVERT: H 163 ARG cc_start: 0.5471 (ptt90) cc_final: 0.5221 (ptt-90) REVERT: H 175 HIS cc_start: 0.5840 (OUTLIER) cc_final: 0.5466 (p90) REVERT: K 22 LEU cc_start: 0.6824 (OUTLIER) cc_final: 0.6399 (tp) REVERT: K 78 ARG cc_start: 0.3621 (tpp-160) cc_final: 0.2196 (ttp-170) REVERT: K 116 MET cc_start: 0.5298 (tpt) cc_final: 0.4938 (tpp) REVERT: X 16 VAL cc_start: 0.5476 (OUTLIER) cc_final: 0.5218 (t) REVERT: X 35 LYS cc_start: 0.5398 (tttt) cc_final: 0.4849 (tptp) REVERT: X 71 ARG cc_start: 0.5973 (mtm110) cc_final: 0.5606 (ttp-110) REVERT: Y 23 ARG cc_start: 0.6042 (mtp85) cc_final: 0.5553 (mtm180) REVERT: a 6 LYS cc_start: 0.6220 (pttt) cc_final: 0.5793 (mmtp) REVERT: a 15 LEU cc_start: 0.6398 (tp) cc_final: 0.5958 (tp) REVERT: a 36 ARG cc_start: 0.6060 (OUTLIER) cc_final: 0.5733 (mtp180) REVERT: a 53 ASP cc_start: 0.6333 (p0) cc_final: 0.6016 (p0) REVERT: a 79 THR cc_start: 0.4652 (m) cc_final: 0.4356 (p) outliers start: 123 outliers final: 99 residues processed: 434 average time/residue: 0.5460 time to fit residues: 392.4372 Evaluate side-chains 432 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 321 time to evaluate : 2.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 87 LEU Chi-restraints excluded: chain C residue 104 ASN Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 154 ILE Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 207 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 296 GLU Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 326 SER Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 363 ILE Chi-restraints excluded: chain C residue 370 THR Chi-restraints excluded: chain C residue 427 VAL Chi-restraints excluded: chain C residue 438 ILE Chi-restraints excluded: chain C residue 541 GLN Chi-restraints excluded: chain C residue 581 VAL Chi-restraints excluded: chain C residue 596 ILE Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain C residue 643 MET Chi-restraints excluded: chain C residue 661 THR Chi-restraints excluded: chain C residue 699 ASP Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 47 VAL Chi-restraints excluded: chain D residue 89 MET Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 204 ASP Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain F residue 66 ARG Chi-restraints excluded: chain F residue 144 LYS Chi-restraints excluded: chain F residue 149 SER Chi-restraints excluded: chain G residue 5 ASP Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 151 GLU Chi-restraints excluded: chain I residue 12 THR Chi-restraints excluded: chain I residue 49 VAL Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 77 LEU Chi-restraints excluded: chain I residue 91 SER Chi-restraints excluded: chain L residue 30 SER Chi-restraints excluded: chain L residue 36 THR Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 75 GLU Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 45 THR Chi-restraints excluded: chain P residue 8 LYS Chi-restraints excluded: chain P residue 24 ASP Chi-restraints excluded: chain P residue 49 VAL Chi-restraints excluded: chain P residue 62 THR Chi-restraints excluded: chain Q residue 20 ASP Chi-restraints excluded: chain Q residue 29 THR Chi-restraints excluded: chain Q residue 31 LYS Chi-restraints excluded: chain Q residue 57 ILE Chi-restraints excluded: chain S residue 58 ILE Chi-restraints excluded: chain T residue 51 GLU Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 74 GLU Chi-restraints excluded: chain T residue 82 SER Chi-restraints excluded: chain U residue 24 THR Chi-restraints excluded: chain U residue 29 LYS Chi-restraints excluded: chain U residue 33 LEU Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain V residue 28 THR Chi-restraints excluded: chain V residue 39 THR Chi-restraints excluded: chain V residue 44 ILE Chi-restraints excluded: chain V residue 99 ILE Chi-restraints excluded: chain V residue 107 LEU Chi-restraints excluded: chain V residue 110 THR Chi-restraints excluded: chain H residue 27 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 175 HIS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain K residue 22 LEU Chi-restraints excluded: chain K residue 31 MET Chi-restraints excluded: chain K residue 32 ILE Chi-restraints excluded: chain K residue 43 LEU Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 130 ASN Chi-restraints excluded: chain N residue 12 ARG Chi-restraints excluded: chain N residue 36 SER Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 97 THR Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 102 SER Chi-restraints excluded: chain X residue 103 LYS Chi-restraints excluded: chain Y residue 18 VAL Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain a residue 12 ASP Chi-restraints excluded: chain a residue 36 ARG Chi-restraints excluded: chain a residue 39 THR Chi-restraints excluded: chain a residue 56 LYS Chi-restraints excluded: chain a residue 77 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 244 optimal weight: 1.9990 chunk 393 optimal weight: 1.9990 chunk 239 optimal weight: 0.5980 chunk 186 optimal weight: 8.9990 chunk 273 optimal weight: 9.9990 chunk 412 optimal weight: 7.9990 chunk 379 optimal weight: 20.0000 chunk 328 optimal weight: 2.9990 chunk 34 optimal weight: 10.0000 chunk 253 optimal weight: 4.9990 chunk 201 optimal weight: 2.9990 overall best weight: 2.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 104 ASN C 375 ASN C 387 GLN X 32 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7030 moved from start: 0.5690 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 55743 Z= 0.184 Angle : 0.638 12.708 81872 Z= 0.328 Chirality : 0.039 0.348 10277 Planarity : 0.005 0.085 5424 Dihedral : 24.120 178.754 24157 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 11.57 Ramachandran Plot: Outliers : 0.21 % Allowed : 4.26 % Favored : 95.53 % Rotamer: Outliers : 2.99 % Allowed : 21.98 % Favored : 75.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.11 % 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: -0.58 (0.15), residues: 2884 helix: 0.59 (0.15), residues: 1168 sheet: -0.93 (0.22), residues: 512 loop : -1.01 (0.18), residues: 1204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP H 200 HIS 0.007 0.001 HIS S 20 PHE 0.039 0.002 PHE C 489 TYR 0.020 0.002 TYR L 65 ARG 0.006 0.001 ARG H 45 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5768 Ramachandran restraints generated. 2884 Oldfield, 0 Emsley, 2884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 411 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 336 time to evaluate : 2.720 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 107 MET cc_start: 0.2744 (mtm) cc_final: 0.2336 (mmp) REVERT: C 232 GLN cc_start: 0.4426 (tt0) cc_final: 0.3736 (mp10) REVERT: C 245 LEU cc_start: 0.4328 (OUTLIER) cc_final: 0.3790 (mt) REVERT: C 418 PHE cc_start: 0.5725 (m-80) cc_final: 0.5523 (m-80) REVERT: C 461 GLU cc_start: 0.6947 (tp30) cc_final: 0.6561 (pt0) REVERT: C 598 GLU cc_start: 0.5930 (tt0) cc_final: 0.5474 (tp30) REVERT: C 623 MET cc_start: 0.4869 (mmm) cc_final: 0.3554 (tpt) REVERT: C 650 THR cc_start: 0.7396 (p) cc_final: 0.6846 (t) REVERT: C 652 GLU cc_start: 0.4331 (tt0) cc_final: 0.3487 (tp30) REVERT: C 660 MET cc_start: 0.1819 (mtt) cc_final: 0.1418 (mmm) REVERT: C 666 ARG cc_start: 0.3791 (ttt180) cc_final: 0.2837 (mtm180) REVERT: C 710 MET cc_start: 0.1210 (mtp) cc_final: -0.0127 (mpp) REVERT: D 21 ARG cc_start: 0.4590 (mtp180) cc_final: 0.3864 (ttp-110) REVERT: D 45 LYS cc_start: 0.6776 (mttt) cc_final: 0.6432 (tppt) REVERT: D 136 GLN cc_start: 0.5486 (pt0) cc_final: 0.5113 (tt0) REVERT: D 159 ASP cc_start: 0.6183 (m-30) cc_final: 0.5425 (t0) REVERT: D 170 ARG cc_start: 0.7004 (ptt180) cc_final: 0.6155 (mtt-85) REVERT: D 212 LEU cc_start: 0.6057 (mp) cc_final: 0.5774 (tp) REVERT: F 91 ASP cc_start: 0.7565 (t0) cc_final: 0.7279 (t0) REVERT: G 43 ASN cc_start: 0.7155 (m-40) cc_final: 0.6515 (t0) REVERT: G 66 ASP cc_start: 0.7756 (t0) cc_final: 0.7330 (t0) REVERT: G 112 ARG cc_start: 0.7034 (OUTLIER) cc_final: 0.6753 (ttm170) REVERT: G 131 ASN cc_start: 0.7752 (p0) cc_final: 0.7404 (p0) REVERT: I 26 GLU cc_start: 0.8055 (mt-10) cc_final: 0.7692 (pt0) REVERT: I 51 PHE cc_start: 0.7804 (m-80) cc_final: 0.7402 (m-80) REVERT: L 18 ASN cc_start: 0.7585 (m-40) cc_final: 0.6958 (t0) REVERT: L 33 LYS cc_start: 0.6582 (mmmt) cc_final: 0.6037 (mttm) REVERT: L 34 GLU cc_start: 0.7935 (tp30) cc_final: 0.7612 (mt-10) REVERT: L 53 MET cc_start: 0.6143 (mtp) cc_final: 0.5917 (mtp) REVERT: L 57 LYS cc_start: 0.7506 (pttm) cc_final: 0.7164 (tptt) REVERT: L 89 GLU cc_start: 0.7432 (tt0) cc_final: 0.7013 (mp0) REVERT: O 64 ARG cc_start: 0.7730 (ttm110) cc_final: 0.6865 (ttt90) REVERT: O 71 ARG cc_start: 0.7128 (ttp-110) cc_final: 0.6548 (ttt90) REVERT: P 48 GLU cc_start: 0.7373 (mt-10) cc_final: 0.7140 (mm-30) REVERT: P 50 LYS cc_start: 0.8124 (mtmt) cc_final: 0.7742 (ttpp) REVERT: P 53 GLU cc_start: 0.7482 (tt0) cc_final: 0.6914 (mp0) REVERT: P 71 ARG cc_start: 0.6306 (tmt-80) cc_final: 0.6028 (tmt-80) REVERT: Q 50 ASP cc_start: 0.5314 (p0) cc_final: 0.4628 (t0) REVERT: S 34 GLN cc_start: 0.5923 (tp-100) cc_final: 0.5489 (mt0) REVERT: S 53 GLU cc_start: 0.7279 (mm-30) cc_final: 0.6944 (tm-30) REVERT: S 59 ASP cc_start: 0.7736 (m-30) cc_final: 0.7534 (m-30) REVERT: T 72 VAL cc_start: 0.6152 (t) cc_final: 0.5852 (m) REVERT: T 94 GLU cc_start: 0.5117 (mt-10) cc_final: 0.4221 (pt0) REVERT: U 30 ASP cc_start: 0.7669 (t70) cc_final: 0.7323 (t0) REVERT: U 69 GLN cc_start: 0.6179 (tt0) cc_final: 0.5694 (mm110) REVERT: V 55 ARG cc_start: 0.4161 (mtp-110) cc_final: 0.3535 (tpt170) REVERT: H 18 TRP cc_start: 0.5857 (m-90) cc_final: 0.4833 (m-90) REVERT: H 35 ASP cc_start: 0.7047 (m-30) cc_final: 0.6749 (m-30) REVERT: H 103 LEU cc_start: 0.5378 (OUTLIER) cc_final: 0.5155 (mm) REVERT: H 104 GLU cc_start: 0.4940 (tt0) cc_final: 0.4281 (pm20) REVERT: H 163 ARG cc_start: 0.5455 (ptt90) cc_final: 0.5142 (ptp-170) REVERT: H 175 HIS cc_start: 0.5924 (OUTLIER) cc_final: 0.5520 (p-80) REVERT: K 22 LEU cc_start: 0.6933 (OUTLIER) cc_final: 0.6596 (tp) REVERT: K 33 ASP cc_start: 0.7873 (m-30) cc_final: 0.7528 (m-30) REVERT: K 78 ARG cc_start: 0.3542 (tpp-160) cc_final: 0.2117 (ttp-170) REVERT: K 116 MET cc_start: 0.5300 (tpt) cc_final: 0.4909 (tpp) REVERT: R 63 GLU cc_start: 0.7553 (tt0) cc_final: 0.7161 (mm-30) REVERT: R 88 MET cc_start: 0.3931 (mpp) cc_final: 0.2650 (ppp) REVERT: X 16 VAL cc_start: 0.5482 (m) cc_final: 0.5220 (t) REVERT: X 35 LYS cc_start: 0.5714 (tttt) cc_final: 0.5137 (tptp) REVERT: X 71 ARG cc_start: 0.5853 (mtm110) cc_final: 0.5448 (ttp-110) REVERT: Y 23 ARG cc_start: 0.5960 (mtp85) cc_final: 0.5555 (mtm180) REVERT: a 6 LYS cc_start: 0.6156 (pttt) cc_final: 0.5798 (mmtm) REVERT: a 15 LEU cc_start: 0.6341 (tp) cc_final: 0.5901 (tp) REVERT: a 43 GLN cc_start: 0.7486 (mt0) cc_final: 0.6899 (pt0) REVERT: a 79 THR cc_start: 0.4600 (m) cc_final: 0.4331 (p) outliers start: 75 outliers final: 54 residues processed: 394 average time/residue: 0.5438 time to fit residues: 351.6085 Evaluate side-chains 377 residues out of total 2507 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 318 time to evaluate : 2.635 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 87 LEU Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 370 THR Chi-restraints excluded: chain C residue 560 ILE Chi-restraints excluded: chain C residue 602 SER Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 204 ASP Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain F residue 144 LYS Chi-restraints excluded: chain F residue 149 SER Chi-restraints excluded: chain G residue 5 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 112 ARG Chi-restraints excluded: chain I residue 12 THR Chi-restraints excluded: chain I residue 49 VAL Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 77 LEU Chi-restraints excluded: chain L residue 30 SER Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 45 THR Chi-restraints excluded: chain P residue 49 VAL Chi-restraints excluded: chain P residue 62 THR Chi-restraints excluded: chain S residue 58 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 82 SER Chi-restraints excluded: chain U residue 24 THR Chi-restraints excluded: chain U residue 33 LEU Chi-restraints excluded: chain V residue 28 THR Chi-restraints excluded: chain V residue 39 THR Chi-restraints excluded: chain V residue 110 THR Chi-restraints excluded: chain H residue 27 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain H residue 175 HIS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain K residue 22 LEU Chi-restraints excluded: chain K residue 32 ILE Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain N residue 36 SER Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 97 THR Chi-restraints excluded: chain R residue 80 THR Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 102 SER Chi-restraints excluded: chain Y residue 27 CYS Chi-restraints excluded: chain a residue 12 ASP Chi-restraints excluded: chain a residue 39 THR Chi-restraints excluded: chain a residue 56 LYS Chi-restraints excluded: chain a residue 77 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 260 optimal weight: 1.9990 chunk 349 optimal weight: 5.9990 chunk 100 optimal weight: 10.0000 chunk 302 optimal weight: 0.5980 chunk 48 optimal weight: 10.0000 chunk 91 optimal weight: 9.9990 chunk 328 optimal weight: 1.9990 chunk 137 optimal weight: 4.9990 chunk 337 optimal weight: 0.8980 chunk 41 optimal weight: 10.0000 chunk 60 optimal weight: 10.0000 overall best weight: 2.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 104 ASN C 178 HIS ** D 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 40 ASN K 19 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.090145 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3596 r_free = 0.3596 target = 0.082045 restraints weight = 198435.093| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.082340 restraints weight = 364613.243| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.082818 restraints weight = 152879.333| |-----------------------------------------------------------------------------| r_work (final): 0.3598 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6413 moved from start: 0.5789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 55743 Z= 0.187 Angle : 0.627 12.266 81872 Z= 0.321 Chirality : 0.038 0.345 10277 Planarity : 0.005 0.088 5424 Dihedral : 24.003 179.769 24157 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 11.26 Ramachandran Plot: Outliers : 0.21 % Allowed : 3.78 % Favored : 96.01 % Rotamer: Outliers : 3.03 % Allowed : 21.74 % Favored : 75.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.98 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.15), residues: 2884 helix: 0.75 (0.15), residues: 1168 sheet: -0.71 (0.23), residues: 511 loop : -0.91 (0.18), residues: 1205 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP H 200 HIS 0.015 0.001 HIS C 464 PHE 0.045 0.002 PHE C 489 TYR 0.024 0.002 TYR O 78 ARG 0.007 0.001 ARG H 45 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8547.35 seconds wall clock time: 151 minutes 5.48 seconds (9065.48 seconds total)